TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
   -1.4188  -10.5751    0.0000 C   0  0
   -1.8661   -9.1434    0.0000 C   0  0
   -3.3298   -8.8154    0.0000 C   0  0
   -0.8500   -8.0388    0.0000 C   0  0
    0.6137   -8.3668    0.0000 C   0  0
   -1.2977   -6.6063    0.0000 C   0  0
   -0.2816   -5.5018    0.0000 C   0  0
   -0.7292   -4.0692    0.0000 C   0  0
   -2.1929   -3.7413    0.0000 C   0  0
    0.2851   -2.9666    0.0000 C   0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2212   -2.3711    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 C   0  0
    5.1925    3.0071    0.0000 C   0  0
    6.4915    3.7571    0.0000 C   0  0
    7.7905    3.0072    0.0000 O   0  0
    6.4914    5.2571    0.0000 C   0  0
    5.1924    6.0071    0.0000 C   0  0
    3.8933    5.2570    0.0000 C   0  0
    2.5943    6.0070    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 10  1  0
 18 13  1  0
 18 19  1  0
 14 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 22  1  0
 28 29  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23449

> <plate>
PLATE 001

> <well>
A2

> <supplier_cmpd_name>
Vitamin D2

> <ctcr_id>
2433

> <supplier_cmpd_id>
T1086

> <smiles>
CC(C)C(C)C=CC(C)C1CCC2C(CCCC12C)=CC=C3CC(O)CCC3=C

> <pd_targets>
{GROES,GROL,HSPD1,HSPE1,TGR,AMPC,TST,ABCB11,VDR,CACNA1A,CACNA1B,CACNA1C,CACNA1D,CACNA1E,CACNA1F,CACNA1G,CACNA1H,CACNA1I,CACNA1S,CACNA2D1,CACNA2D2,CACNA2D3,CACNA2D4,CACNB1,CACNB2,CACNB3,CACNB4,CACNG1,C
ACNG2,CACNG3,CACNG4,CACNG5,CACNG6,CACNG7,CACNG8}

> <pathway_gtopdb>
{"Unclassified protein","Other cytosolic protein",Enzyme,Transporter,"Transcription factor","Ion channel",Hydrolase,Transferase,"Primary active transporter","Nuclear receptor","Voltage-gated ion chann
el","ATP-binding cassette","Nuclear hormone receptor subfamily 1","Voltage-gated calcium channel","ABCB subfamily","Nuclear hormone receptor subfamily 1 group I","Nuclear hormone receptor subfamily 1 
group I member 1"}

> <pathway_chembl>
{Transporters,Receptors,"ATP-binding cassette transporter family","Nuclear hormone receptors","ABCB subfamily","1I. Vitamin D receptor-like receptors"}

> <pathway_reactome>
{Metabolism,"Metabolism of proteins","Metabolism of amino acids and derivatives","Metabolism of lipids","Post-translational protein modification","Sulfur amino acid metabolism","Metabolism of steroids
",SUMOylation,"Degradation of cysteine and homocysteine","Bile acid and bile salt metabolism","SUMO E3 ligases SUMOylate target proteins","Sulfide oxidation to sulfate","Synthesis of bile acids and bi
le salts","SUMOylation of intracellular receptors","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol"}

> <broad_targets>
{VDR}

> <broad_moa>
{"vitamin analog"}

> <synonyms>
{50-14-6,50146,Ostelin,VD2-D3,VD2D3,"Vitamin D2 (Ergocalciferol)",Viosterin,Crtron,"5,6-trans-Vitamin D2","5,6transVitamin D2",1217448-46-8,1217448468,SCHEMBL3228643,"Ergocalciferol (Vitamin D2)-d6","
Ergocalciferol (Vitamin D2)d6",1311259-89-8,1311259898,51744-66-2,51744662,BCP03946,MCULE-6975405195,MCULE6975405195,DB-051734,DB051734,FT-0675838,FT0675838,"Oleovitamin D2;E",S4035,"Vitamin D2"}

> <pdid>
PD002348

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{3249}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -6.3104   -0.4971    0.0000 O   0  0
   -5.7003    0.8733    0.0000 C   0  0
   -4.2086    0.7165    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.9002   -5.2508    0.0000 C   0  0
   -3.0350   -5.7524    0.0000 O   0  0
   -5.2003   -5.9990    0.0000 O   0  0
   -1.2959   -5.2508    0.0000 N   0  3
   -2.1611   -5.7523    0.0000 O   0  5
    0.0042   -5.9990    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
 18 19  2  0
 19  7  1  0
 19 11  1  0
 12 20  1  0
 20 21  1  0
 20 22  2  0
 10 23  1  0
 23 24  1  0
 23 25  2  0
M  CHG  2  23   1  24  -1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23450

> <plate>
PLATE 001

> <well>
A3

> <supplier_cmpd_name>
Aristolochic Acid

> <ctcr_id>
2809

> <supplier_cmpd_id>
T2801

> <smiles>
COc1cccc2c1cc(c3c(cc4OCOc4c23)C(O)=O)[N+]([O-])=O

> <pd_targets>
{KMT2A,MEN1,MAPT,ALDH1A1,CYP3A4,LEF,RORC,ALD}

> <pathway_gtopdb>
{"Epigenetic regulator","Other cytosolic protein",Enzyme,"Transcription factor",Reader,Oxidoreductase,"Cytochrome P450",Protease,"Nuclear receptor",Bromodomain,"Cytochrome P450 family 3","Metallo prot
ease","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3A","Metallo protease MAE clan","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 3A4","Metallo protease M34 family",
"Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Nuclear hormone receptors","CYP3 family","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Neuronal System",Metabolism,Disease,"Gene expression (Transcription)","Transmission across Chemical Synapses","Biological oxidations","Metabolism of lipids","Infectious disease","RNA Polymerase II T
ranscription","Neurotransmitter receptors and postsynaptic signal transmission","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Uptake and actio
ns of bacterial toxins","Generic Transcription Pathway","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","Uptake and function of anthrax to
xins","Transcriptional regulation by RUNX3","Post NMDA receptor activation events","Biosynthesis of maresins","RUNX3 Regulates Immune Response and Cell Migration","Activation of AMPK downstream of NMD
ARs","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Aristolochic acid","Aristolochic acid A","Aristolochic acid I",313-67-7,313677,Aristolochin,Tardolyt,"Aristolochic acid-I","Aristolochic acidI",ARISTOLOCHINE,"TR 1736",C17H11NO7,NSC11926,"8-Methoxy-
6-nitrophenanthro(3,4-d)(1,3)dioxole-5-carboxylic acid","8Methoxy6nitrophenanthro(3,4d)(1,3)dioxole5carboxylic acid",NSC-50413,NSC50413,UNII-9421,UNII9421,T2801,1502233,"NSC 11926
NSC 11926","Aristolochic Acid","ARISTOLOCHIC ACID"}

> <pdid>
PD011395

> <targets>
{NF-ºB}

> <classes>
{PLA2 inhibitor,NF-ºB}

> <pubchem_cids>
{2236}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 45 50  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7547    0.0000 C   0  0
    1.2938   -5.2548    0.0000 C   0  0
    2.5923   -6.0056    0.0000 C   0  0
    3.8918   -5.2565    0.0000 C   0  0
    3.8928   -3.7565    0.0000 C   0  0
    2.5943   -3.0056    0.0000 C   0  0
    5.1927   -6.0051    0.0000 O   0  0
    6.4918   -5.2536    0.0000 C   0  0
    7.7930   -5.9999    0.0000 C   0  0
    9.0900   -5.2463    0.0000 C   0  0
    9.0858   -3.7463    0.0000 C   0  0
    7.7846   -2.9999    0.0000 C   0  0
    6.4877   -3.7536    0.0000 C   0  0
    7.7773   -1.4991    0.0000 C   0  0
    6.4744   -0.7542    0.0000 C   0  0  2  0  0  0
    6.4649    0.7458    0.0000 C   0  0
    7.7592    1.5039    0.0000 C   0  0
    7.7498    3.0039    0.0000 C   0  0
    6.4461    3.7457    0.0000 C   0  0
    5.1518    2.9876    0.0000 C   0  0
    5.1612    1.4876    0.0000 C   0  0
    3.8669    0.7295    0.0000 C   0  0
    3.8763   -0.7705    0.0000 C   0  0
    5.1800   -1.5123    0.0000 N   0  0
    5.1894   -3.0123    0.0000 C   0  0
    6.4336    5.2465    0.0000 O   0  0
    5.1289    5.9865    0.0000 C   0  0
    9.0442    3.7620    0.0000 O   0  0
    7.7973   -7.4999    0.0000 O   0  0
   -5.1953   -1.5031    0.0000 O   0  0
   -5.1932   -3.0031    0.0000 C   0  0
   -5.1953    1.5031    0.0000 O   0  0
   -5.1932    3.0031    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11  2  1  0
 11 12  1  6
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 24 26  1  0
 27 26  1  1
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 27  1  0
 36 37  1  0
 31 38  1  0
 38 39  1  0
 30 40  1  0
 21 41  1  0
  8 42  1  0
 42 43  1  0
  7 44  1  0
 44 45  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23451

> <plate>
PLATE 001

> <well>
A4

> <supplier_cmpd_name>
Daurisoline

> <ctcr_id>
10896

> <supplier_cmpd_id>
T3054

> <smiles>
CN1CCc2cc(c(cc2[C@H]1Cc1ccc(cc1)Oc1c(ccc(c1)C[C@@H]1c2cc(c(cc2CCN1C)OC)O)O)OC)OC

> <pd_targets>
{KCNH2,KCNE1}

> <pathway_gtopdb>
{"Ion channel","Auxiliary transport protein","Voltage-gated ion channel","Slow voltage-gated potassium channel accessory protein family","Potassium channels","Voltage-gated potassium channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Potassium channels","Voltage-gated potassium channels"}

> <pathway_reactome>
{"Muscle contraction","Cardiac conduction","Phase 3 - rapid repolarisation","Phase 2 - plateau phase"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Daurisoline,70553-76-3,70553763,CHEMBL2216904,"O(sup 7)-Demethyldauricine","O(sup 7)Demethyldauricine",Daruisoline,"D 610",DTXSID40220841,HY-N0221,HYN0221,8085AH,BDBM50403104,MFCD00221740,s9150,ZINC8
5492224,AKOS015897168,CCG-270233,CCG270233,CS-8095,CS8095,NCGC00482986-03,NCGC0048298603,553D763,Q-100785,Q100785,T3054}

> <pdid>
PD065436

> <targets>
{Others}

> <classes>
{Autophagy}

> <pubchem_cids>
{51106}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 19 21  0  0  1  0            999 V2000
   -2.5704    3.1624    0.0000 C   0  0
   -2.5514    1.6625    0.0000 C   0  0  2  0  0  0
   -3.7036    0.8066    0.0000 C   0  0
   -3.2427   -0.5597    0.0000 C   0  0
   -1.8107   -0.5267    0.0000 C   0  0  1  0  0  0
   -0.9876   -1.7448    0.0000 C   0  0
   -0.1983   -3.0203    0.0000 C   0  0
   -2.4870   -1.7017    0.0000 C   0  0
    0.4444   -1.8436    0.0000 C   0  0
    0.1481    0.0494    0.0000 C   0  0
   -1.3827    0.8395    0.0000 C   0  0  1  0  0  0
    0.0000    1.3662    0.0000 C   0  0
    1.2345    0.6090    0.0000 C   0  0
    1.4321   -0.7901    0.0000 C   0  0  2  0  0  0
    1.7093   -2.2643    0.0000 C   0  0
    2.4889    0.2390    0.0000 O   0  0
    2.1662    1.7047    0.0000 C   0  0
    0.7361    2.1574    0.0000 C   0  0
    3.2729    2.7171    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 11 10  1  6
 11  2  1  0
 11  5  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23452

> <plate>
PLATE 001

> <well>
A5

> <supplier_cmpd_name>
Cedryl acetate

> <ctcr_id>
777

> <supplier_cmpd_id>
T2956

> <smiles>
C[C@@H]1CC[C@H]2C(C)(C)C3C[C@@]12CC[C@@]3(C)OC(C)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Cedryl acetate",Spectrum_001407,Spectrum001407,Spectrum-001407,"Spectrum 001407",SpecPlus_000415,SpecPlus000415,SpecPlus-000415,"SpecPlus 000415",Spectrum2_001912,Spectrum2001912,Spectrum2-001912,"S
pectrum2 001912",Spectrum3_001354,Spectrum3001354,Spectrum3-001354,"Spectrum3 001354",Spectrum4_001787,Spectrum4001787,Spectrum4-001787,"Spectrum4 001787",Spectrum5_000433,Spectrum5000433,Spectrum5-00
0433,"Spectrum5 000433",BSPBio_003167,BSPBio003167,BSPBio-003167,"BSPBio 003167",KBioGR_002335,KBioGR002335,KBioGR-002335,"KBioGR 002335",KBioSS_001887,KBioSS001887,KBioSS-001887,"KBioSS 001887",SPECT
RUM310015,DivK1c_006511,DivK1c006511,DivK1c-006511,"DivK1c 006511",SPBio_001904,SPBio001904,SPBio-001904,"SPBio 001904",KBio1_001455,KBio1001455,KBio1-001455,"KBio1 001455",KBio2_001887,KBio2001887,KB
io2-001887,"KBio2 001887",KBio2_00445,KBio200445,KBio2-00445,"KBio2 00445",T2956,310015,"CEDRYL ACETATE"}

> <pdid>
PD001965

> <targets>
{Glucosidase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{6708677}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.1996    1.4928    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  6 10  1  0
 10 11  2  0
 11  3  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23453

> <plate>
PLATE 001

> <well>
A6

> <supplier_cmpd_name>
cis-Anethol

> <ctcr_id>
238

> <supplier_cmpd_id>
T0014

> <smiles>
COc1ccc(\C=C\C)cc1

> <pd_targets>
{KDM4E,ALDH1A1}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Eraser,Oxidoreductase,"Lysine demethylase","Jumonji domain-containing"}

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

> <pathway_reactome>
{Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Ethanol oxidation"}

> <broad_targets>
{}

> <broad_moa>
{"glutathione transferase stimulant"}

> <synonyms>
{trans-Anethole,transAnethole,4180-23-8,4180238,104-46-1,104461,(E)-Anethole,(E)Anethole,p-Propenylanisole,pPropenylanisole,4-Propenylanisole,4Propenylanisole,"Anise camphor",trans-Anethol,transAnetho
l,cis-Anethol,cisAnethol,(E)-1-Methoxy-4-(prop-1-en-1-yl)benzene,(E)1Methoxy4(prop1en1yl)benzene,Isoestragole,Anethol,Monasirup,p-Anethole,pAnethole,"Oil of aniseed",(E)-Anethol,(E)Anethol,A,T0014,T07
62,1503705,Trans-Anethole,ANETHOLE}

> <pdid>
PD000888

> <targets>
{Endogenous Metabolite}

> <classes>
{expectorant,gastric stimulant,insecticide,Metabolic Enzyme/Protease}

> <pubchem_cids>
{637563}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 13 13  0  0  1  0            999 V2000
    0.1183   -2.3928    0.0000 H   0  0
    0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
    1.2135    0.3943    0.0000 O   0  0
    0.0000    1.2760    0.0000 C   0  0
    0.0000    2.7760    0.0000 O   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -2.6401    0.8578    0.0000 O   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6317   -2.2458    0.0000 O   0  0
    2.2267   -0.8531    0.0000 C   0  0  2  0  0  0
    3.1082   -2.0667    0.0000 O   0  0
    2.8377    0.5177    0.0000 C   0  0
    4.3294    0.6748    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  2  1  0
  8  9  2  0
  2 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23454

> <plate>
PLATE 001

> <well>
A7

> <supplier_cmpd_name>
(L)-Dehydroascorbic acid

> <ctcr_id>
12150

> <supplier_cmpd_id>
T4917

> <smiles>
[H][C@@]1(OC(=O)C(=O)C1=O)[C@H](O)CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"L)DEHYDROASCORBIC ACI","D-dehydroisoascorbic acid","Ddehydroisoascorbic acid",UNII-HGL1G4ARZ3,UNIIHGL1G4ARZ3,HGL1G4ARZ3,5959-82-0,5959820,"(5R)-5-((1R)-1,2-dihydroxyethyl)oxolane-2,3,4-trione","(5R)
5((1R)1,2dihydroxyethyl)oxolane2,3,4trione",L-Dehydroascorbate,LDehydroascorbate,"Dehydroerythorbic acid","Oxidized ascorbate",1-Dehydroascorbate,1Dehydroascorbate,"Dehydroisoascorbic acid",T4917,"(L)
-Dehydroascorbic acid"}

> <pdid>
PD051355

> <targets>
{"Human Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{210328}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -1.2636   -2.2496    0.0000 C   0  0
   -2.5801    0.0303    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10  2  1  0
 10 11  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23455

> <plate>
PLATE 001

> <well>
A8

> <supplier_cmpd_name>
Ketoisophorone

> <ctcr_id>
13698

> <supplier_cmpd_id>
T2723

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

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Ketoisophorone,1125-21-9,1125219,4-Oxoisophorone,4Oxoisophorone,"2,6,6-Trimethyl-2-cyclohexene-1,4-dione","2,6,6Trimethyl2cyclohexene1,4dione","2,6,6-Trimethylcyclohex-2-ene-1,4-dione","2,6,6Trimethy
lcyclohex2ene1,4dione",4-Ketoisophorone,4Ketoisophorone,Oxopholone,keto-Isophorone,ketoIsophorone,Oxophorone,6-Oxoisophorone,6Oxoisophorone,"2-CYCLOHEXENE-1,4-DIONE, 2,6,6-TRIMETHYL-","2CYCLOHEXENE1,4
DIONE, 2,6,6TRIMETHYL",T2723}

> <pdid>
PD056178

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{62374}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23456

> <plate>
PLATE 001

> <well>
A9

> <supplier_cmpd_name>
Methyl salicylate

> <ctcr_id>
10899

> <supplier_cmpd_id>
T0399

> <smiles>
COC(=O)c1ccccc1O

> <pd_targets>
{LMNA,TSHR,TRPA1}

> <pathway_gtopdb>
{"Other nuclear protein","Membrane receptor","Ion channel","Family A G protein-coupled receptor","Voltage-gated ion channel","Peptide receptor (family A GPCR)","Transient receptor potential channel","
Glycohormone receptor"}

> <pathway_chembl>
{Receptors,"Ion channels","G protein-coupled receptors","Voltage-gated ion channels","Glycoprotein hormone receptors","Transient Receptor Potential channels"}

> <pathway_reactome>
{"Cell Cycle",Disease,"Transport of small molecules",Mitotic,"Infectious disease","Ion channel transport","M Phase","Leishmania infection","Stimuli-sensing channels","Mitotic Metaphase and Anaphase","
Leishmania parasite growth and survival","TRP channels","Mitotic Anaphase","Anti-inflammatory response favouring Leishmania parasite infection","Nuclear Envelope (NE) Reassembly","ADORA2B mediated ant
i-inflammatory cytokines production","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"methyl salicylate","Methyl 2-hydroxybenzoate","Methyl 2hydroxybenzoate",119-36-8,119368,"Wintergreen oil","Gaultheria oil","Betula oil","Teaberry oil","Sweet birch oil","OIL OF WINTERGREEN",Analgit,
"Spicewood Oil",2-Carbomethoxyphenol,2Carbomethoxyphenol,"2-Hydroxybenzoic acid methyl es","2Hydroxybenzoic acid methyl es",T0399,"Methyl salicylate"}

> <pdid>
PD013472

> <targets>
{TRPV1}

> <classes>
{"Membrane transporter/Ion channel"}

> <pubchem_cids>
{4133}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    5.1937   -3.0093    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1876   -6.0124    0.0000 C   0  0
    5.1824   -7.5124    0.0000 C   0  0
    3.8808   -8.2579    0.0000 C   0  0
    2.5844   -7.5034    0.0000 C   0  0
    2.5895   -6.0034    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23457

> <plate>
PLATE 001

> <well>
A10

> <supplier_cmpd_name>
Benzyl benzoate

> <ctcr_id>
6104

> <supplier_cmpd_id>
T0729

> <smiles>
O=C(OCc1ccccc1)c2ccccc2

> <pd_targets>
{TDP1,LIPE,AMPC,FTL}

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

> <pathway_chembl>
{Enzymes,Hydrolases}

> <pathway_reactome>
{"DNA Repair",Metabolism,"Vesicle-mediated transport","DNA Double-Strand Break Repair","Metabolism of lipids","Membrane Trafficking","Nonhomologous End-Joining (NHEJ)","Triglyceride metabolism","trans
-Golgi Network Vesicle Budding","Triglyceride catabolism","Golgi Associated Vesicle Biogenesis"}

> <broad_targets>
{LIPE}

> <broad_moa>
{"lipase inhibitor"}

> <synonyms>
{"BENZYL BENZOATE",120-51-4,120514,Ascabiol,"Benzoic acid, phenylmethyl ester","Benzoic acid benzyl ester",Benylate,Novoscabin,"Benzoic acid, benzyl ester",Ascabin,Scabitox,Scobenol,"Benzyl phenylform
ate","Phenylmethyl benzoate",Benzylets,Colebe,T0729,1503002,"Benzyl benzoate"}

> <pdid>
PD001112

> <targets>
{}

> <classes>
{scabicide}

> <pubchem_cids>
{2345}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 24 24  0  0  0  0            999 V2000
   15.6028   -2.9751    0.0000 C   0  0
   15.6002   -1.4751    0.0000 C   0  0
   16.8982   -0.7232    0.0000 O   0  0
   14.2989   -0.7273    0.0000 O   0  0
   13.0002   -1.4796    0.0000 C   0  0
   11.6990   -0.7319    0.0000 C   0  0
   10.4003   -1.4841    0.0000 C   0  0
   10.4029   -2.9841    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.3164   -2.2191    0.0000 C   0  0
   -1.3163   -2.2193    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 16  1  0
 22 23  1  0
 22 24  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23458

> <plate>
PLATE 001

> <well>
A11

> <supplier_cmpd_name>
Retinyl acetate

> <ctcr_id>
1864

> <supplier_cmpd_id>
T0685

> <smiles>
CC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C

> <pd_targets>
{MAPT,ALDH1A1,FTL,CYP3A4,HPGD,HSD17B10,SLCO1B1,SLCO1B3}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,"Unclassified protein",Transporter,Oxidoreductase,Protease,"Cytochrome P450","Electrochemical transporter","Cysteine protease","Cytochrome P450 family 3","SLC superfa
mily of solute carriers","Cysteine protease CA clan","Cytochrome P450 family 3A","SLC21/SLCO family of organic anion transporting polypeptides","Cysteine protease C1A family","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,Transporters,"Cytochrome P450","Eicosanoid turnover","SLC superfamily of solute carriers","CYP3 family","Prostaglandin synthases","SLCO family of organic anion transporting polypeptides"}

> <pathway_reactome>
{"Neuronal System",Metabolism,"Vesicle-mediated transport","Transmission across Chemical Synapses","Biological oxidations","Membrane Trafficking","Metabolism of lipids","Metabolism of amino acids and 
derivatives","Neurotransmitter receptors and postsynaptic signal transmission","Phase I - Functionalization of compounds","trans-Golgi Network Vesicle Budding","Biosynthesis of specialized proresolvin
g mediators (SPMs)","Branched-chain amino acid catabolism","Metabolism of steroids","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","Golgi Associated Vesicle Biogenesis","Bi
osynthesis of DHA-derived SPMs","Bile acid and bile salt metabolism","Post NMDA receptor activation events","Biosynthesis of maresins","Biosynthesis of D-series resolvins","Recycling of bile acids and
 salts","Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"9-cis Retinol Acetate","9cis Retinol Acetate","Retinol acetate","Retinol acetate;Vitamin A acetate",29584-22-3,29584223,"13-cis-Retinyl acetate","13cisRetinyl acetate","9-cis-Retinol acetate;9-cis-V
itamin A acetate","9cisRetinol acetate;9cisVitamin A acetate",34356-31-5,34356315,Spectrum_001302,Spectrum001302,Spectrum-001302,"Spectrum 001302",Spectrum2_000501,Spectrum2000501,Spectrum2-000501,"Sp
ectrum2 000501",Spectrum3_001187,Spectrum3001187,Spectrum3-001187,"Spectrum3 001187",Spectrum4_000770,Spectrum4000770,Spectrum4-000770,"Spectrum4 000770",SCHEMBL21,T0685,S4083,"Retinyl acetate","Vitam
in A Acetate"}

> <pdid>
PD001096

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{5057}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 36 35  0  0  0  0            999 V2000
    2.6000   -1.5000    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3011   -0.7502    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.5000    0.7500    0.0000 N   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   10.3999   -1.5000    0.0000 O   0  0
   11.6999    0.7500    0.0000 N   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 S   0  0
   16.8999    0.7500    0.0000 S   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   20.7998    0.0000    0.0000 N   0  0
   22.0998    0.7500    0.0000 C   0  0
   22.0998    2.2500    0.0000 O   0  0
   23.3998    0.0000    0.0000 C   0  0
   24.6998    0.7500    0.0000 C   0  0
   25.9998    0.0000    0.0000 N   0  0
   27.2998    0.7500    0.0000 C   0  0
   27.2998    2.2500    0.0000 O   0  0
   28.5998    0.0000    0.0000 C   0  0
   28.5998   -1.5000    0.0000 O   0  0
   29.8998    0.7500    0.0000 C   0  0
   29.8998    2.2500    0.0000 C   0  0
   31.1987    1.5002    0.0000 C   0  0
   31.1998    0.0000    0.0000 C   0  0
   32.4990    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  2  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23459

> <plate>
PLATE 001

> <well>
B2

> <supplier_cmpd_name>
D-Pantethine

> <ctcr_id>
247

> <supplier_cmpd_id>
T0978

> <smiles>
CC(C)(CO)C(O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(O)C(C)(C)CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"coenzyme A precursor"}

> <synonyms>
{138148-35-3,138148353,"D-Pantethine;LBF disulfide","DPantethine;LBF disulfide","Pantosin (TN)","Bis(N-pantothenylamidoethyl) disulfide","Bis(Npantothenylamidoethyl) disulfide",SR-05000002047,SR050000
02047,NCGC00181028-01,NCGC0018102801,"D-pantethine anhydrous","Dpantethine anhydrous","Pantethine (JP17)",ACMC-20mx7k,ACMC20mx7k,"D-Pantethine hydrate syrup","DPantethine hydrate syrup",DSSTox_CID_268
15,DSSToxCID26815,DSSTox-CID-26815,"DSSTox CID 26815",DSSTox_RID_8,DSSToxRID8,DSSTox-RID-8,"DSSTox RID 8",T0978,1505920,D-Pantethine,PANTETHINE}

> <pdid>
PD000265

> <targets>
{Endogenous Metabolite}

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

> <pubchem_cids>
{4677}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 16 16  0  0  0  0            999 V2000
    2.1621   -7.4180    0.0000 C   0  0
    1.2830   -6.2026    0.0000 C   0  0
    1.8954   -4.8324    0.0000 C   0  0
    1.0157   -3.6164    0.0000 C   0  0
    1.6281   -2.2462    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6317   -2.2458    0.0000 O   0  0
    2.6375    0.8603    0.0000 C   0  0
    2.9474    2.3287    0.0000 C   0  0
    1.8309    3.3305    0.0000 O   0  0
    4.3738    2.7955    0.0000 O   0  0
    4.6835    4.2632    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  6  1  0
 10 11  2  0
  7 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23460

> <plate>
PLATE 001

> <well>
B3

> <supplier_cmpd_name>
Methyl Dihydrojasmonate

> <ctcr_id>
6006

> <supplier_cmpd_id>
T2783

> <smiles>
CCCCCC1C(CCC1=O)CC(=O)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Methyl dihydrojasmonate",24851-98-7,24851987,"methyl 2-(3-oxo-2-pentylcyclopentyl)acetate","methyl 2(3oxo2pentylcyclopentyl)acetate",Hedione,"Cyclopentaneacetic acid, 3-oxo-2-pentyl-, methyl ester",
"Cyclopentaneacetic acid, 3oxo2pentyl, methyl ester",Kharismal,"Methyl (3-oxo-2-pentylcyclopentyl)acetate","Methyl (3oxo2pentylcyclopentyl)acetate","Methyl 3-oxo-2-pentylcyclo","Methyl 3oxo2pentylcycl
o",T2783,1504910,Methyl Dihydrojasmonate,"DIHYDROJASMONIC ACID, METHYL ESTER"}

> <pdid>
PD000675

> <targets>
{}

> <classes>
{"plant growth regulator"}

> <pubchem_cids>
{102861}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.1996    1.4928    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  6 10  1  0
 10 11  2  0
 11  3  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23461

> <plate>
PLATE 001

> <well>
B4

> <supplier_cmpd_name>
Trans-Anethole

> <ctcr_id>
238

> <supplier_cmpd_id>
T0762

> <smiles>
COc1ccc(\C=C\C)cc1

> <pd_targets>
{KDM4E,ALDH1A1}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Eraser,Oxidoreductase,"Lysine demethylase","Jumonji domain-containing"}

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

> <pathway_reactome>
{Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Ethanol oxidation"}

> <broad_targets>
{}

> <broad_moa>
{"glutathione transferase stimulant"}

> <synonyms>
{trans-Anethole,transAnethole,4180-23-8,4180238,104-46-1,104461,(E)-Anethole,(E)Anethole,p-Propenylanisole,pPropenylanisole,4-Propenylanisole,4Propenylanisole,"Anise camphor",trans-Anethol,transAnetho
l,cis-Anethol,cisAnethol,(E)-1-Methoxy-4-(prop-1-en-1-yl)benzene,(E)1Methoxy4(prop1en1yl)benzene,Isoestragole,Anethol,Monasirup,p-Anethole,pAnethole,"Oil of aniseed",(E)-Anethol,(E)Anethol,A,T0014,T07
62,1503705,Trans-Anethole,ANETHOLE}

> <pdid>
PD000888

> <targets>
{Endogenous Metabolite}

> <classes>
{expectorant,gastric stimulant,insecticide,Metabolic Enzyme/Protease}

> <pubchem_cids>
{637563}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 13 14  0  0  1  0            999 V2000
    4.2566    0.5871    0.0000 C   0  0
    3.9511   -0.8815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0  1  0  0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    6.4451   -1.8434    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  6  7  2  0
  3  8  1  1
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23462

> <plate>
PLATE 001

> <well>
B5

> <supplier_cmpd_name>
(-)-Cotinine

> <ctcr_id>
61

> <supplier_cmpd_id>
T1202

> <smiles>
CN1[C@@H](CCC1=O)c2cccnc2

> <pd_targets>
{KMT2A,MEN1,KDM4E,NPSR1,CHRNA10,CHRNA2,CHRNA3,CHRNA4,CHRNA5,CHRNA6,CHRNA7,CHRNA9,CHRNB2,CHRNB3,CHRNB4}

> <pathway_gtopdb>
{"Epigenetic regulator","Membrane receptor","Ion channel",Reader,Eraser,"Family A G protein-coupled receptor","Ligand-gated ion channel",Bromodomain,"Lysine demethylase","Peptide receptor (family A GP
CR)","Nicotinic acetylcholine receptor","Jumonji domain-containing","Short peptide receptor (family A GPCR)","Nicotinic acetylcholine receptor alpha subunit","Neuropeptide receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","G protein-coupled receptors","1.14.11.- Histone demethylases","Neuropeptide S receptor"}

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

> <broad_targets>
{}

> <broad_moa>
{"nicotine metabolite"}

> <synonyms>
{cotinine,(-)-Cotinine,486-56-6,(S)-Cotinine,Cotinina,Cotininum,(5S)-1-methyl-5-(pyridin-3-yl)pyrrolidin-2-one,(S)-(-)-Cotinine,"Cotinine (-)",(S)-1-methyl-5-(pyridin-3-yl)pyrrolidin-2-one,"2-Pyrrolid
inone, 1-methyl-5-(3-pyridinyl)-, (5S)-",UNII-K5161X06LL,(S)-1-Methyl-5-(3-pyridinyl)-2-pyrrolidinone,MFCD00077696,"NIH 10498","Nicotine related compound c",CHEBI:68641,(S)-1-Methyl-5-(3-pyridyl)-2-py
rrolidinone,(5S)-1-methyl-5-pyridin-3-ylpyrrolidin-2-one,K5161X06LL,S(-)-1-Methyl-5-(3-pyridyl)-2-pyrrolidone,(5S)-1-methyl-5-(3-pyridyl)pyrrolidin-2-one,DSSTox_CID_27576,DSSTox_RID_82428,DSSTox_GSID_
47576,BRD4010,BRD-4010,"Cotinine (INN)",SMR000449278,"Cotininum (INN-Latin)",SR-01000075768,"Cotinina (INN-Spanish)","CCRIS 7625","HSDB 7805",NCGC00093739-04,(5S)-1-methyl-5-(3-pyridinyl)-2-pyrrolidin
one,CAS-486-56-6,Prestwick_134,"EINECS 207-634-9","BRN 0083099",Spectrum_001984,"Nicotine EP Impurity C",Prestwick0_000082,Prestwick1_000082,Prestwick2_000082,Prestwick3_000082,Spectrum3_000700,Spectr
um4_001793,Spectrum5_000465,bmse000577,"(-)-Cotinine, 98",Lopac0_000285,SCHEMBL49060,BSPBio_000004,BSPBio_002459,KBioGR_002368,KBioSS_002550,"5-24-02-00504 (Beilstein Handbook Reference)",MLS000758262
,MLS001423950,DivK1c_000861,SPECTRUM1500208,SPBio_001943,"(-)-Cotinine, >=98",BPBio1_000006,CHEMBL578211,MEGxp0_001870,DTXSID1047576,ACon1_000202,KBio1_000861,KBio2_002541,KBio2_005109,KBio2_007677,KB
io3_001679,NINDS_000861,"US8609708, 91 Cotinine",HMS1568A06,HMS1920A14,HMS2051A15,HMS2091G22,HMS2095A06,HMS2232F15,HMS3260J12,Pharmakon1600-01500208,ZINC402766,"(-)-Cotinine, analytical standard",HY-B
1178,Tox21_111219,Tox21_300615,Tox21_500285,4205AE,BBL102262,BDBM50370573,NSC756704,s9339,STL556061,AKOS007930814,Tox21_111219_1,"(-)-Cotinine 1.0 mg/ml in Methanol",CCG-100799,CS-4787,LP00285,MCULE-8
421169764,NC00049,NSC-756704,PB32127,SB10317,SDCCGMLS-0066565.P001,SDCCGSBI-0050273.P004,IDI1_000861,NCGC00093739-08,NCGC00093739-13,NCGC00093739-20,NCGC00254396-01,NCGC00260970-01,AS-50387,ST057157,S
BI-0050273.P003,AM20061246,B7277,EU-0100285,"(-)-Cotinine 100 microg/mL in Acetonitrile","C 5923",Q-1537,AB00053721_08,(5S)-1-methyl-5-pyridin-3-yl-pyrrolidin-2-one,A827581,Q421177,(S)-(-)-1-Methyl-5-
(3-pyridyl)-2-pyrrolidinone,SR-01000075768-1,SR-01000075768-5,SR-01000075768-6,BRD-K94144010-001-04-8,BRD-K94144010-001-05-5,BRD-K94144010-001-09-7,"(-)-Cotinine solution, drug standard, 1.0 mg/mL in 
methanol","2-Pyrrolidinone, 1-methyl-5-(3-pyridinyl)-, (S)- (9CI)","(5S)-1-Methyl-5-(pyridin-3-yl)pyrrolidin-2-one ((-)-Cotinine)",T1202,SAM001247007,1500208,CPD000449278,COTININE}

> <pdid>
PD002405

> <targets>
{Endogenous Metabolite}

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

> <pubchem_cids>
{854019}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 17 17  0  0  0  0            999 V2000
    0.0000   -0.7500    0.0000 C   0  0
    1.3000   -2.2500    0.0000 C   0  0
    2.6000   -1.5000    0.0000 C   0  0
    3.9000   -2.2500    0.0000 C   0  0
    5.2000   -1.5000    0.0000 C   0  0
    6.5000   -2.2500    0.0000 C   0  0
    7.8000   -1.5000    0.0000 C   0  0
    7.8000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 C   0  0
    5.2000    3.0000    0.0000 C   0  0
    3.9000    2.2500    0.0000 C   0  0
    2.6000    3.0000    0.0000 C   0  0
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.7054    0.2257    0.0000 O   0  0
    1.0511   -3.7292    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15  1  1  0
 15 16  2  0
  2 17  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23463

> <plate>
PLATE 001

> <well>
B6

> <supplier_cmpd_name>
Muscone

> <ctcr_id>
12667

> <supplier_cmpd_id>
T2893

> <smiles>
C1C(CCCCCCCCCCCCC1=O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Muscone,3-Methylcyclopentadecanone,3Methylcyclopentadecanone,541-91-3,541913,3-Methylcyclopentadecan-1-one,3Methylcyclopentadecan1one,"Cyclopentadecanone, 3-methyl-","Cyclopentadecanone, 3methyl",Met
hylexaltone,MUSKONE,"Moschus ketone",3-Methyl-1-cyclopentadecanone,3Methyl1cyclopentadecanone,5-Methyl-1-cyclopentadecanone,5Methyl1cyclopentadecanone,(+/-)-Muscone,(+/)Muscone,3-methyl-cyclopentadeca
none,3methylcyclopentadecanone,T2893}

> <pdid>
PD018170

> <targets>
{MMP-9,P-gp?(P-glycoprotein),Interleukin Related,NF-ºB,NOD-like Receptor (NLR),TNF Receptor}

> <classes>
{Membrane transporter/Ion channel,Proteases/Proteasome,Neuroscience,Apoptosis,Immunology/Inflammation,NF-ºB}

> <pubchem_cids>
{10947}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 68 70  0  0  1  0            999 V2000
   10.3632   13.5302    0.0000 C   0  0
    9.0643   12.7800    0.0000 C   0  0
    7.7653   13.5301    0.0000 C   0  0
    9.0636   11.2791    0.0000 C   0  0
    7.7640   10.5284    0.0000 C   0  0
    7.7634    9.0276    0.0000 C   0  0
    6.4638    8.2769    0.0000 C   0  0  1  0  0  0
    5.1649    9.0271    0.0000 C   0  0
    6.4632    6.7761    0.0000 C   0  0
    5.1636    6.0254    0.0000 C   0  0
    5.1630    4.5246    0.0000 C   0  0
    3.8634    3.7739    0.0000 C   0  0  1  0  0  0
    2.5644    4.5240    0.0000 C   0  0
    3.8627    2.2731    0.0000 C   0  0
    2.5631    1.5224    0.0000 C   0  0
    2.5625    0.0216    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2623   -2.2495    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1984    1.4977    0.0000 O   0  0
   -6.4971    0.7454    0.0000 C   0  0
   -7.7977    1.4928    0.0000 O   0  0
   -6.4945   -0.7546    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   31.0254   13.5302    0.0000 C   0  0
   29.7265   12.7800    0.0000 C   0  0
   28.4276   13.5301    0.0000 C   0  0
   29.7259   11.2791    0.0000 C   0  0
   28.4263   10.5284    0.0000 C   0  0
   28.4257    9.0276    0.0000 C   0  0
   27.1261    8.2769    0.0000 C   0  0  2  0  0  0
   25.8271    9.0271    0.0000 C   0  0
   27.1255    6.7761    0.0000 C   0  0
   25.8259    6.0254    0.0000 C   0  0
   25.8252    4.5246    0.0000 C   0  0
   24.5256    3.7739    0.0000 C   0  0  2  0  0  0
   23.2267    4.5240    0.0000 C   0  0
   24.5250    2.2731    0.0000 C   0  0
   23.2254    1.5224    0.0000 C   0  0
   23.2248    0.0216    0.0000 C   0  0
   21.9613   -0.7500    0.0000 C   0  0  1  0  0  0
   21.9246   -2.2495    0.0000 C   0  0
   21.9613    0.7500    0.0000 C   0  0
   20.6623    1.5000    0.0000 C   0  0
   19.3632    0.7500    0.0000 C   0  0
   18.0642    1.5000    0.0000 C   0  0
   18.0642    3.0000    0.0000 C   0  0
   16.7651    0.7500    0.0000 C   0  0
   15.4638    1.4977    0.0000 O   0  0
   14.1652    0.7454    0.0000 C   0  0
   12.8646    1.4928    0.0000 O   0  0
   14.1678   -0.7546    0.0000 C   0  0
   16.7652   -0.7500    0.0000 C   0  0
   15.4661   -1.5000    0.0000 C   0  0
   18.0642   -1.5000    0.0000 C   0  0
   18.0642   -3.0000    0.0000 C   0  0
   19.3632   -0.7500    0.0000 C   0  0
   20.6623   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 24 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 33 21  1  0
 33 34  1  0
 34 17  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  1
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  1
 46 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  1
 51 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 60 62  1  0
 58 63  2  0
 63 64  1  0
 63 65  1  0
 65 66  1  0
 65 67  2  0
 67 55  1  0
 67 68  1  0
 68 51  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23464

> <plate>
PLATE 001

> <well>
B7

> <supplier_cmpd_name>
Vitamin E Acetate

> <ctcr_id>
15965

> <supplier_cmpd_id>
T1016

> <smiles>
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(OC(=O)C)c(C)c(C)c2O1.CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@@]3(C)CCc4c(C)c(OC(=O)C)c(C)c(C)c4O3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Vitamin E acetate",HY-B1278A,"DL-±-Tocopherol acetate","DL-±-Tocopherol acetate"}

> <pdid>
PD001953

> <targets>
{Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 31 32  0  0  0  0            999 V2000
   -6.5359  -15.7399    0.0000 C   0  0
   -6.5355  -14.2399    0.0000 C   0  0
   -7.8347  -13.4901    0.0000 C   0  0
   -5.2361  -13.4889    0.0000 C   0  0
   -5.2358  -11.9881    0.0000 C   0  0
   -3.9364  -11.2372    0.0000 C   0  0
   -3.9361   -9.7363    0.0000 C   0  0
   -5.2352   -8.9865    0.0000 C   0  0
   -2.6366   -8.9854    0.0000 C   0  0
   -2.6363   -7.4845    0.0000 C   0  0
   -1.3369   -6.7336    0.0000 C   0  0
   -1.3366   -5.2327    0.0000 C   0  0
   -2.6357   -4.4829    0.0000 C   0  0
   -0.0372   -4.4818    0.0000 C   0  0
   -0.0368   -2.9810    0.0000 C   0  0
    1.2626   -2.2300    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    2.5793    0.0316    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
 30 21  1  0
 30 31  1  0
 31 17  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23465

> <plate>
PLATE 001

> <well>
B8

> <supplier_cmpd_name>
Vitamin E

> <ctcr_id>
1544

> <supplier_cmpd_id>
T1648

> <smiles>
CC(C)CCCC(C)CCCC(C)CCCC1(C)CCc2c(C)c(O)c(C)c(C)c2O1

> <pd_targets>
{MAPT,TTPA,KMT2A,MEN1,GSTP1,LMNA,CAT}

> <pathway_gtopdb>
{"Other cytosolic protein","Unclassified protein","Epigenetic regulator",Enzyme,"Other nuclear protein",Reader,Transferase,Oxidoreductase,Bromodomain}

> <pathway_chembl>
{Enzymes,"1.-.-.- Oxidoreductases"}

> <pathway_reactome>
{"Neuronal System","Transmission across Chemical Synapses","Neurotransmitter receptors and postsynaptic signal transmission","Activation of NMDA receptors and postsynaptic events","Post NMDA receptor 
activation events","Activation of AMPK downstream of NMDARs",Metabolism,"Cell Cycle","Gene expression (Transcription)","Metabolism of vitamins and cofactors","Biological oxidations",Mitotic,"RNA Polym
erase II Transcription","Metabolism of fat-soluble vitamins","Phase II - Conjugation of compounds","M Phase","Generic Transcription Pathway","Vitamin E","Glutathione conjugation","Mitotic Metaphase an
d Anaphase","FOXO-mediated transcription","Mitotic Anaphase","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear 
Envelope (NE) Reformation"}

> <broad_targets>
{ALOX5,DGKA,NR1I2,PPP2CA,PPP2CB,PRKCA,PRKCB,SEC14L2,SEC14L3,SEC14L4}

> <broad_moa>
{"LDL oxidation inhibitor","PKC inhibitor"}

> <synonyms>
{LPHATOCHOPHERO,DL-ALPHA-TOCOPHEROL,DLALPHATOCOPHEROL,10191-41-0,10191410,"VITAMIN E",alpha-tochopherol,alphatochopherol,all-rac-alpha-Tocopherol,allracalphaTocopherol,(+-)-alpha-Tocopherol,(+)alphaTo
copherol,UNII-7QWA1RIO01,UNII7QWA1RIO01,"2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol","2,5,7,8tetramethyl2(4,8,12trimethyltridecyl)3,4dihydrochromen6ol",7QWA1RIO01,CHEMBL4
9563,.alpha.-Tocophe,.alpha.Tocophe,T1648,TMA2394,310039,"Vitamin E",DL-±-Tocopherol,alpha-TOCHOPHEROL}

> <pdid>
PD001954

> <targets>
{}

> <classes>
{"vitamin E"}

> <pubchem_cids>
{2116}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 11  9  0  0  0  0            999 V2000
   10.2999    1.1254    0.0000 Cl  0  5
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 N   0  3
    7.7992    0.0004    0.0000 C   0  0
    7.7989    1.5002    0.0000 C   0  0
    6.5000    2.2500    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
M  CHG  2   1  -1   8   1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23466

> <plate>
PLATE 001

> <well>
B9

> <supplier_cmpd_name>
Acetylcholine chloride

> <ctcr_id>
4120

> <supplier_cmpd_id>
T1221

> <smiles>
[Cl-].CC(=O)OCC[N+](C)(C)C

> <pd_targets>
{POLB,NFO,CHRNA4,BLM}

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

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

> <pathway_reactome>
{"DNA Repair","Neuronal System","Base Excision Repair","Transmission across Chemical Synapses","DNA Double-Strand Break Repair","Resolution of Abasic Sites (AP sites)","Neurotransmitter receptors and 
postsynaptic signal transmission","Homology Directed Repair","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Acetylcholine binding and downstream events","HDR through H
omologous Recombination (HRR) or Single Strand Annealing (SSA)","PCNA-Dependent Long Patch Base Excision Repair","Postsynaptic nicotinic acetylcholine receptors","HDR through Homologous Recombination 
(HRR)","Highly calcium permeable postsynaptic nicotinic acetylcholine receptors","Homologous DNA Pairing and Strand Exchange","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{ACHE,CHRM1,CHRM2,CHRM3,CHRM4,CHRM5,CHRNA2}

> <broad_moa>
{"acetylcholine receptor agonist"}

> <synonyms>
{"ACETYLCHOLINE CHLORIDE",60-31-1,60311,Miochol,Acecoline,"ACH chloride",Chloroacetylcholine,Arterocoline,Acecholin,Ovisot,Azetylcholinchlorid,"Acetylcholine (chloride)","2-(Acetyloxy)-N,N,N-trimethyl
ethanaminium chloride","2(Acetyloxy)N,N,Ntrimethylethanaminium chloride",MIOCHOL-E,MIOCHOLE,Acetylcholinium,T1221,S1805,SAM002548945,1500104,"Acetylcholine chloride","Acetylcholine Chloride",CPD000059
182,ACETYLCHOLINE}

> <pdid>
PD009386

> <targets>
{AChR,Calcium Channel,Endogenous Metabolite,nAChR}

> <classes>
{Neuronal Signaling,vasodilator (peripheral),antiarrhythmic,miotic,Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease}

> <pubchem_cids>
{6060}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    5.1908   -4.5097    0.0000 S   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23467

> <plate>
PLATE 001

> <well>
B10

> <supplier_cmpd_name>
Benzyl isothiocyanate

> <ctcr_id>
2048

> <supplier_cmpd_id>
T1082

> <smiles>
S=C=NCc1ccccc1

> <pd_targets>
{TRPA1,MIF,CYP2B1,RORC,ALDH1A1,TRPV1,HPGD,CYP3A4}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Transcription factor","Voltage-gated ion channel",Isomerase,"Cytochrome P450","Nuclear receptor",Oxidoreductase,"Transient receptor potential channel","Cytochrome P450 family 2"
,"Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","Cytochrome P450 family 2B","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","Cytochrome P450 2B1","Nuclear
 hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4"}

> <pathway_chembl>
{"Ion channels",Receptors,Enzymes,"Voltage-gated ion channels","Nuclear hormone receptors","Eicosanoid turnover","Cytochrome P450","Transient Receptor Potential channels","1F. Retinoic acid-related or
phans","Prostaglandin synthases","CYP3 family"}

> <pathway_reactome>
{"Transport of small molecules","Immune System","Gene expression (Transcription)",Metabolism,"Ion channel transport","Cytokine Signaling in Immune system","RNA Polymerase II Transcription","Biological
 oxidations","Metabolism of lipids","Stimuli-sensing channels","Signaling by Interleukins","Generic Transcription Pathway","Phase I - Functionalization of compounds","Biosynthesis of specialized prore
solving mediators (SPMs)","TRP channels","Interleukin-12 family signaling","Transcriptional regulation by RUNX3","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","Interleukin-12 signaling","RUNX
3 Regulates Immune Response and Cell Migration","Biosynthesis of D-series resolvins","Biosynthesis of maresins","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","Bi
osynthesis of maresin-like SPMs"}

> <broad_targets>
{}

> <broad_moa>
{"methylazoxymethanol acetate inhibitor"}

> <synonyms>
{622-78-6,622786,Benzylisothiocyanate,(Isothiocyanatomethyl)benzene,"Benzyl mustard oil",Benzylsenfoel,Tromacaps,Tromalyt,Urogran,Benzyl-isothiocyanate,"Benzene, (isothiocyanatomethyl)-","Benzene, (is
othiocyanatomethyl)","Isothiocyanic acid, benzyl ester",isot,T1082,NSC118976,1503006,"NSC 118976","Benzyl isothiocyanate","BENZYL ISOTHIOCYANATE"}

> <pdid>
PD001110

> <targets>
{Antibiotic,Apoptosis,Bacterial}

> <classes>
{antineoplastic,antifungal,antibacterial,Anti-infection,Apoptosis}

> <pubchem_cids>
{2346}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  9  9  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23468

> <plate>
PLATE 001

> <well>
B11

> <supplier_cmpd_name>
Phenethylamine

> <ctcr_id>
1904

> <supplier_cmpd_id>
T2935

> <smiles>
OCCc1ccccc1

> <pd_targets>
{TAAR1,CYP2A5,ADRA1A,HTR2A,HTR1A,HTR1B,HTR1D,HTR1F,HTR2B,HTR2C,HTR3A,HTR3B,HTR4,HTR5A,HTR5B,HTR6,HTR7,CYP2A6,PRSS1,TAAR4,LOXL2}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Trace amine receptor",Enzyme,"Cytochrome P450",Protease,Oxidoreductase,"Cytoc
hrome P450 family 2","Serine protease","Cytochrome P450 family 2A","Serine protease PA clan","Cytochrome P450 2A5","Adrenergic receptor","Serotonin receptor","Cytochrome P450 2A6","Serine protease S1A
 subfamily"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Trace amine receptor",Enzymes,"Cytochrome P450","Peptidases and proteinases","1.4.3.13 Lysyl oxidases",Adrenoceptors,"5-Hydroxytryptamine receptors","CYP2 fam
ily: drug metabolising subset","PA: Serine (S) Peptidases","Orphan and other 7TM receptors","S1: Chymotrypsin","Class A Orphans"}

> <pathway_reactome>
{Disease,"Infectious disease","Leishmania infection","Leishmania parasite growth and survival","Anti-inflammatory response favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory 
cytokines production","Signal Transduction",Metabolism,"Extracellular matrix organization","Signaling by GPCR","Biological oxidations","Metabolism of vitamins and cofactors","Collagen formation","GPCR
 ligand binding","Phase I - Functionalization of compounds","Metabolism of water-soluble vitamins and cofactors","Assembly of collagen fibrils and other multimeric structures","Class A/1 (Rhodopsin-li
ke receptors)","Cytochrome P450 - arranged by substrate type","Cobalamin (Cbl","vitamin B12) transport and metabolism","Crosslinking of collagen fibrils","Amine ligand-binding receptors",Xenobiotics,A
drenoceptors,"Serotonin receptors","CYP2E1 reactions"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{2-PHENYLETHANOL,2PHENYLETHANOL,"Phenethyl alcohol","Phenylethyl alcohol",Benzeneethanol,60-12-8,60128,Phenylethanol,"Benzyl carbinol",Phenethanol,"2-Phenylethyl alcohol","2Phenylethyl alcohol",2-PHEN
YL-ETHANOL,beta-Phenylethanol,betaPhenylethanol,2-Phenylethan-1-Ol,2Phenylethan1Ol,"2-Phenethyl alcohol","2Phenethyl alcohol",Benzylm,T0011,T2935,1505398,Phenethylamine,"PHENYLETHYL ALCOHOL"}

> <pdid>
PD000510

> <targets>
{}

> <classes>
{antimicrobial}

> <pubchem_cids>
{6054}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 14 13  0  0  1  0            999 V2000
    2.6000   -1.5000    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3011   -0.7502    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0  1  0  0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.5000    0.7500    0.0000 N   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6992    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  2  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23469

> <plate>
PLATE 001

> <well>
C2

> <supplier_cmpd_name>
Dexpanthenol

> <ctcr_id>
1329

> <supplier_cmpd_id>
T1437

> <smiles>
CC(C)(CO)[C@@H](O)C(=O)NCCCO

> <pd_targets>
{AMPC}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{s4695,SBB012405,AKOS015841507,AKOS015901947,Dexpanthenol,D-Panthenol,DPanthenol,81-13-0,81130,Pantothenol,Ilopan,"D-Pantothenyl alcohol","DPantothenyl alcohol",Bepanthen,(+)-Panthenol,(+)Panthenol,Be
panthene,Bepantol,Pantol,"Provitamin B",Panthoderm,Thenalton,Motilyn,Panadon,Zentinic,Cozyme,T1437,T1390,Prestw-22,Panthenol,"Panthenol (D)"}

> <pdid>
PD000345

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{131204}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 36 36  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3039   -3.7494    0.0000 P   0  0
    1.3070   -5.2494    0.0000 O   0  0
    2.6016   -2.9971    0.0000 O   0  0
    2.6044   -4.4969    0.0000 O   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 P   0  0
   -3.8926   -3.7566    0.0000 O   0  0
   -1.2948   -3.7517    0.0000 O   0  0
   -2.5923   -4.5039    0.0000 O   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 P   0  0
   -5.1996    1.4928    0.0000 O   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.1966   -0.0070    0.0000 O   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 P   0  0
   -1.3070    5.2494    0.0000 O   0  0
   -2.6017    2.9971    0.0000 O   0  0
   -2.6044    4.4969    0.0000 O   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0039    0.0000 P   0  0
    3.8926    3.7566    0.0000 O   0  0
    1.2948    3.7517    0.0000 O   0  0
    2.5922    4.5039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    3.8990   -0.7562    0.0000 P   0  0
    5.1965   -1.5088    0.0000 O   0  0
    3.9026    0.7438    0.0000 O   0  0
    5.1997   -0.0090    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 13 16  1  0
  4 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
  3 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
  2 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
  1 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 33 36  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23470

> <plate>
PLATE 001

> <well>
C3

> <supplier_cmpd_name>
Phytic acid

> <ctcr_id>
12215

> <supplier_cmpd_id>
T2971

> <smiles>
C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"Phytic acid",83-86-3,83863,"Fytic acid",Phytate,"Inositol hexaphosphate",Alkalovert,"myo-inositol hexakisphosphate","myoinositol hexakisphosphate","myo-Inositol hexaphosphate","myoInositol hexaphosp
hate",Alkovert,Phytine,"Acide fytique","Acidum fyticum","Acido fitico","inositol hexakisphosphate",myo-Ino,myoIno,T2971}

> <pdid>
PD006549

> <targets>
{"Endogenous Metabolite","Xanthine Oxidase"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{890}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 33 34  0  0  1  0            999 V2000
   11.6676  -18.7804    0.0000 C   0  0
   11.6698  -17.2804    0.0000 C   0  0
   12.9701  -16.5327    0.0000 C   0  0
   10.3716  -16.5273    0.0000 C   0  0
   10.3737  -15.0265    0.0000 C   0  0
    9.0755  -14.2734    0.0000 C   0  0
    9.0776  -12.7726    0.0000 C   0  0  1  0  0  0
   10.3780  -12.0249    0.0000 C   0  0
    7.7794  -12.0195    0.0000 C   0  0
    7.7815  -10.5187    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0  1  0  0  0
    7.7858   -7.5171    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 31 32  1  0
 32 21  1  0
 32 33  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23471

> <plate>
PLATE 001

> <well>
C4

> <supplier_cmpd_name>
Vitamin K1

> <ctcr_id>
2261

> <supplier_cmpd_id>
T1075

> <smiles>
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC/C(C)=C/CC1=C(C)C(=O)c2ccccc2C1=O

> <pd_targets>
{GGCX,BGLAP,AMPC,FTL,TGR}

> <pathway_gtopdb>
{Enzyme,Lyase,"Unclassified protein",Hydrolase}

> <pathway_chembl>
{Enzymes,"Carboxylases and decarboxylases",Carboxylases}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Diseases of hemostasis","RNA Polymerase II Transcription","Defects of contact activation system (CAS) and kallikrein/kinin system (KKS)","Generic Transcript
ion Pathway","Defective factor IX causes hemophilia B","Transcriptional regulation by RUNX2","Defective gamma-carboxylation of F9","RUNX2 regulates bone development","RUNX2 regulates osteoblast differ
entiation","Vesicle-mediated transport","Membrane Trafficking","trans-Golgi Network Vesicle Budding","Golgi Associated Vesicle Biogenesis"}

> <broad_targets>
{BGLAP,GGCX}

> <broad_moa>
{}

> <synonyms>
{Phylloquinone,"Vitamin K1",phytonadione,84-80-0,84800,Phytomenadione,Phytylmenadione,3-Phytylmenadione,3Phytylmenadione,Phyllochinon,"2-Methyl-3-phytyl-1,4-naphthoquinone","2Methyl3phytyl1,4naphthoqu
inone",alpha-Phylloquinone,alphaPhylloquinone,"Antihemorrhagic vitamin",VitaminK1,Fitomenadiona,Phyllochinonum,Phytonad,T1075,1505485,PHYTONADIONE}

> <pdid>
PD000381

> <targets>
{Endogenous Metabolite}

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

> <pubchem_cids>
{5284607}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  9  9  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23472

> <plate>
PLATE 001

> <well>
C5

> <supplier_cmpd_name>
Guaiacol

> <ctcr_id>
653

> <supplier_cmpd_id>
T1301

> <smiles>
COc1ccccc1O

> <pd_targets>
{TSHR,TP53,CA2,AMPC,CA1,LEF,CA4}

> <pathway_gtopdb>
{"Membrane receptor","Transcription factor",Enzyme,"Family A G protein-coupled receptor",Lyase,Hydrolase,Protease,"Peptide receptor (family A GPCR)","Metallo protease","Glycohormone receptor","Metallo
 protease MAE clan","Metallo protease M34 family"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Carbonic anhydrases","Glycoprotein hormone receptors"}

> <pathway_reactome>
{Disease,"Cell Cycle","Transport of small molecules","Immune System","Infectious disease","Cell Cycle Checkpoints","O2/CO2 exchange in erythrocytes","Cytokine Signaling in Immune system","Leishmania i
nfection","G1/S DNA Damage Checkpoints","Erythrocytes take up carbon dioxide and release oxygen","Signaling by Interleukins","Uptake and actions of bacterial toxins","Leishmania parasite growth and su
rvival","p53-Dependent G1/S DNA damage checkpoint","Interleukin-12 family signaling","Uptake and function of anthrax toxins","Anti-inflammatory response favouring Leishmania parasite infection","p53-D
ependent G1 DNA Damage Response","Interleukin-12 signaling","ADORA2B mediated anti-inflammatory cytokines production","Stabilization of p53","Gene and protein expression by JAK-STAT signaling after In
terleukin-12 stimulation","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
{CA2}

> <broad_moa>
{"local anesthetic"}

> <synonyms>
{guaiacol,2-Methoxyphenol,2Methoxyphenol,90-05-1,90051,o-Methoxyphenol,oMethoxyphenol,2-Hydroxyanisole,2Hydroxyanisole,"Phenol, 2-methoxy-","Phenol, 2methoxy","Pyrocatechol monomethyl ether",Methylcat
echol,Guaiastil,Anastil,Guaicol,1-Hydroxy-2-methoxybenzene,1Hydroxy2methoxybenzene,"Pyroguaiac acid",o-Guaiacol,oGuaiacol,o-Hydroxyanisole,oHydroxyanisole,Guaicolina,Gu,T1301,Prestw-1268,Guaiacol}

> <pdid>
PD000172

> <targets>
{COX,Endogenous Metabolite,NF-ºB}

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

> <pubchem_cids>
{460}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2494    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  5  9  2  0
  9 10  1  0
 10 11  2  0
 11  3  1  0
 11 12  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23473

> <plate>
PLATE 001

> <well>
C6

> <supplier_cmpd_name>
Eugenol

> <ctcr_id>
2318

> <supplier_cmpd_id>
T1297

> <smiles>
COc1cc(CC=C)ccc1O

> <pd_targets>
{PTGS1,ALOX5,LOX1.3,ALDH1A1,CYP3A4,AR,TRPA1,TRPV3}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Ion channel",Oxidoreductase,Isomerase,"Cytochrome P450","Nuclear receptor","Voltage-gated ion channel","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 3"
,"Transient receptor potential channel","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 3 group C","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 3 group C member 4"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Eicosanoid turnover","Cytochrome P450","Nuclear hormone receptors","Voltage-gated ion channels",Cyclooxygenase,Lipoxygenases,"CYP3 family","Steroid hormone receptors
","Transient Receptor Potential channels","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Transport of small molecules","Metabolism of lipids","Biological oxidations","RNA Polymerase II Transcription","Ion channel transport","Fatty acid metabo
lism","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Generic Transcription Pathway","Stimuli-sensing channels","Arachidonic acid metabolism","B
iosynthesis of DPA-derived SPMs","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","Transcriptional regulation by RUNX2","TRP channels","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","B
iosynthesis of DPAn-3 SPMs","Biosynthesis of maresins","RUNX2 regulates bone development","Biosynthesis of DPAn-3-derived 13-series resolvins","Biosynthesis of maresin-like SPMs","RUNX2 regulates oste
oblast differentiation"}

> <broad_targets>
{AR}

> <broad_moa>
{"androgen receptor antagonist"}

> <synonyms>
{SBB012362,STL371304,eugenol,97-53-0,97530,4-Allyl-2-methoxyphenol,4Allyl2methoxyphenol,4-Allylguaiacol,4Allylguaiacol,"Eugenic acid",Allylguaiacol,"Caryophyllic acid",p-Allylguaiacol,pAllylguaiacol,p
-Eugenol,pEugenol,2-Methoxy-4-prop-2-enylphenol,2Methoxy4prop2enylphenol,Engenol,2-Methoxy-4-allylphenol,2Methoxy4allylphenol,Phenol,2-methoxy-4-(2-propenyl)-,2methoxy4(2propenyl),T1297,1500296,Eugeno
l,EUGENOL}

> <pdid>
PD002332

> <targets>
{Apoptosis,Bacterial,Ferroptosis,Parasite,Reactive Oxygen Species}

> <classes>
{analgesic (topical),antiseptic,antifungal,Anti-infection,Apoptosis,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{3314}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
   -5.2649   -4.1084    0.0000 O   0  0
   -4.3533   -5.2996    0.0000 C   0  0
   -2.8675   -5.1069    0.0000 C   0  0
   -2.1519   -3.7886    0.0000 O   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -0.4810   -5.5489    0.0000 C   0  0
    0.8417   -6.2564    0.0000 O   0  0
   -1.8348   -6.1949    0.0000 C   0  0
   -2.1080   -7.6698    0.0000 O   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  3  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 10  1  0
 19 13  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23474

> <plate>
PLATE 001

> <well>
C7

> <supplier_cmpd_name>
Inosine

> <ctcr_id>
5310

> <supplier_cmpd_id>
T0437

> <smiles>
OCC1OC(C(O)C1O)n2cnc3c(O)ncnc23

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Inosine,S2442}

> <pdid>
PD159930

> <targets>
{Others,Adenosine Receptor,Endogenous Metabolite}

> <classes>
{Others,GPCR/G Protein,Metabolic Enzyme/Protease}

> <pubchem_cids>
{804}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 29 32  0  0  1  0            999 V2000
   -0.2823   -5.5001    0.0000 C   0  0
   -0.7300   -4.0685    0.0000 C   0  0  2  0  0  0
   -2.1946   -3.7406    0.0000 C   0  0
   -3.2115   -4.8444    0.0000 C   0  0
   -4.6761   -4.5166    0.0000 C   0  0
   -5.1237   -3.0850    0.0000 O   0  0
   -5.6924   -5.6198    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
    0.0000    7.5000    0.0000 O   0  0
    1.2990    5.2500    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0  1  0  0  0
    2.5981    3.0000    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    3.8971    0.7500    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  2  8  1  0
  8  9  1  6
  9 10  1  0
 11 10  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  6
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17  8  1  0
 17 11  1  0
 17 18  1  6
 13 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 26 25  1  1
 26 19  1  0
 26 27  1  0
 27 28  1  0
 12 28  1  1
 28 29  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23475

> <plate>
PLATE 001

> <well>
C8

> <supplier_cmpd_name>
Dehydrocholic acid

> <ctcr_id>
6447

> <supplier_cmpd_id>
T0408

> <smiles>
C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@]12C)[C@@]4(C)CCC(=O)C[C@H]4CC3=O

> <pd_targets>
{LMNA,FFP}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,Transferase}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"dehydrocholic acid",Decholin,81-23-2,81232,"81 23 2",Dehystolin,Felacrinos,Sanocholen,"Ketocholanic acid",Chologon,Oxycholin,Dilabil,Bilidren,Bilostat,Cholagon,Cholimed,Dehychol,Didrocolo,Drenobyl,N
ovocolin,Procholon,Acolen,Dehycon,Didocol,E,SAM001246857,Prestw-123,CPD000058603,"Dehydrocholic acid"}

> <pdid>
PD001529

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{6674}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 28 29  0  0  0  0            999 V2000
    9.0983   -0.7368    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1065    0.0000    0.0000 O   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.1905    2.6376    0.0000 C   0  0
   -2.1885    3.7539    0.0000 C   0  0
   -4.6589    2.9478    0.0000 O   0  0
   -5.1253    4.3743    0.0000 C   0  0
   -6.5929    4.6843    0.0000 O   0  0
   -4.1234    5.4906    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3032    3.7490    0.0000 C   0  0
   -1.2947    3.7531    0.0000 C   0  0
    6.4964    0.7591    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 13 14  2  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 11  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 10 25  1  0
 25 26  1  0
 25 27  1  0
  3 28  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23476

> <plate>
PLATE 001

> <well>
C9

> <supplier_cmpd_name>
Tussilagone

> <ctcr_id>
12893

> <supplier_cmpd_id>
T6S1027

> <smiles>
CCC(=CC(=O)OC1CC(C2C(C1=C)CC(=O)C2C(C)OC(=O)C)C(C)C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Tussilagone,104012-37-5,104012375,FT-0776722,FT0776722,T6S1027}

> <pdid>
PD086917

> <targets>
{Others}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{75162135}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 13 14  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 12  2  1  0
 12 13  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23477

> <plate>
PLATE 001

> <well>
C10

> <supplier_cmpd_name>
Menadione

> <ctcr_id>
4412

> <supplier_cmpd_id>
T0449

> <smiles>
CC1=CC(=O)c2ccccc2C1=O

> <pd_targets>
{USP2,TGM2,GAPDH,FFP,KMT2A,MEN1,TGR,MAPT,RORC,HIF1A,ALD,LEF,CYP3A4,ABHD5,PLIN5,TST,GROES,GROL,HSPD1,HSPE1,DUSP6,MAOA,IDO1,BLM,LMNA,CDC25B,TP53,CYP2D6,CYP2C9,CYP1A2,ATM,GAA,AOX1,CDC25A,GSR,TPR,UCHL3,CD
C25C,PKM,ALDH1A1,CYP2C19,AMPC,ALDOA,HPGD,HBB,PLIN1,DUSP1,MAOB,GGCX,VKORC1,VKORC1L1,F2,F9,PROC,PROS1,BGLAP,BOTA}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other cytosolic protein","Transcription factor","Unclassified protein","Other nuclear protein","Secreted protein",Protease,Aminoacyltransferase,Oxidoreductase,Transfera
se,Reader,"Nuclear receptor","Cytochrome P450",Phosphatase,Kinase,Hydrolase,Lyase,"Cysteine protease","Protein-glutamine glutamyl-transferase",Bromodomain,"Nuclear hormone receptor subfamily 1","Metal
lo protease","Cytochrome P450 family 3","Protein Phosphatase","Cytochrome P450 family 2","Cytochrome P450 family 1","Protein Kinase","Serine protease","Cysteine protease CA clan","Nuclear hormone rece
ptor subfamily 1 group F","Metallo protease MAE clan","Cytochrome P450 family 3A","Serine/threonine/tyrosine protein phosphatase","Cytochrome P450 family 2D","Cytochrome P450 family 2C","Cytochrome P4
50 family 1A","Atypical protein kinase group","Serine protease PA clan","Cysteine protease C19 family","Nuclear hormone receptor subfamily 1 group F member 3","Metallo protease M34 family","Cytochrome
 P450 3A4","Cytochrome P450 2D6","Cytochrome P450 2C9","Cytochrome P450 1A1","Atypical protein kinase PIKK family","Cysteine protease C12 family","Cytochrome P450 2C19","Serine protease S1A subfamily"
,"Metallo protease M27 family"}

> <pathway_chembl>
{Enzymes,Receptors,"Peptidases and proteinases","2.3.2.- Aminoacyltransferases","Nuclear hormone receptors","Cytochrome P450","Catecholamine turnover","1.13.11.- Dioxygenases","Kinases (EC 2.7.x.x)","
3.2.1.- Glycosidases","1.-.-.- Oxidoreductases","2.7.1.40 Pyruvate kinases","Eicosanoid turnover","Carboxylases and decarboxylases","CA: Cysteine (C) Peptidases","2.3.2.13 Transglutaminases","1F. Reti
noic acid-related orphans","CYP3 family","CYP2 family: drug metabolising subset","CYP1 family",Atypical,"Prostaglandin synthases",Carboxylases,"PA: Serine (S) Peptidases","C19: Ubiquitin-specific prot
ease","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","C12: Ubiquitin C-terminal hydrolase","S1: Chymotrypsin","Other PIKK family kinases"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"Neuronal System","Cellular responses to external stimuli",Disease,"Immune System","DNA Repair","Cell Cycle","Metabolism of proteins",Hemostasis,"Signal T
ransduction","RNA Polymerase II Transcription","Metabolism of carbohydrates","Transmission across Chemical Synapses","Cellular responses to stress","Infectious disease","Metabolism of lipids","Metabol
ism of amino acids and derivatives","Innate Immune System","Biological oxidations","DNA Double-Strand Break Repair",Mitotic,"Cell Cycle Checkpoints","Diseases of metabolism","Metabolism of vitamins an
d cofactors","Post-translational protein modification","Platelet activation","signaling and aggregation","MAPK family signaling cascades","Diseases of hemostasis","Generic Transcription Pathway","Gluc
ose metabolism","Neurotransmitter receptors and postsynaptic signal transmission","Cellular response to hypoxia","Uptake and actions of bacterial toxins","Biosynthesis of specialized proresolving medi
ators (SPMs)","Sulfur amino acid metabolism","Toll-like Receptor Cascades","Phase I - Functionalization of compounds","Tryptophan catabolism","Homology Directed Repair","M Phase","Mitotic G2-G2/M phas
es","G1/S DNA Damage Checkpoints","Diseases of carbohydrate metabolism","Metabolism of water-soluble vitamins and cofactors",Deubiquitination,"Response to elevated platelet cytosolic Ca2+","Neutrophil
 degranulation","Triglyceride metabolism","MAPK1/MAPK3 signaling","Defects of contact activation system (CAS) and kallikrein/kinin system (KKS)","Metabolism of fat-soluble vitamins","Gamma carboxylati
on","hypusine formation and arylsulfatase activation","Transcriptional Regulation by TP53",Gluconeogenesis,"Activation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX3",
"Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Uptake and function of anthrax toxins","Biosynthesis of DHA-derived SPMs","Degradation of cysteine and homocysteine","Toll L
ike Receptor 5 (TLR5) Cascade","Amine Oxidase reactions","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Mitotic Metaphase and Anaphase","G2/M Transition","p53-Dependent
 G1/S DNA damage checkpoint","Cytochrome P450 - arranged by substrate type","Glycogen storage diseases","Vitamins B6 activation to pyridoxal phosphate","p53-Independent G1/S DNA damage checkpoint","UC
H proteinases",Glycolysis,"Ethanol oxidation","Platelet degranulation","Triglyceride catabolism","RAF/MAP kinase cascade","Defective factor IX causes hemophilia B","Metabolism of vitamin K","Defective
 factor VIII causes hemophilia A",Gamma-carboxylation,transport,"and amino-terminal cleavage of proteins","Transcriptional regulation by RUNX2","Neurotoxicity of clostridium toxins","Regulation of TP5
3 Activity","Post NMDA receptor activation events","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of maresins","Sulfide oxidation to sulfate","MyD88 cascade initiated on plasma mem
brane","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","HDR through Homologous Recombination (HRR)","Mitotic Anaphase","Cyclin A/B1/B2 associated events during G2/M transiti
on","p53-Dependent G1 DNA Damage Response",Xenobiotics,"Glycogen storage disease type II (GAA)","p53-Independent DNA Damage Response","TP53 Regulates Metabolic Genes","TP53 Regulates Transcription of 
Cell Cycle Genes","Biosynthesis of D-series resolvins","Negative regulation of MAPK pathway","Defective gamma-carboxylation of F9","Defective F8 cleavage by thrombin","Defective F9 activation","Gamma-
carboxylation of protein precursors","RUNX2 regulates bone development","Toxicity of botulinum toxin type A (botA)","Regulation of TP53 Expression and Degradation","Activation of AMPK downstream of NM
DARs","Biosynthesis of maresin-like SPMs","MAP kinase activation","Homologous DNA Pairing and Strand Exchange","Nuclear Envelope (NE) Reassembly","Stabilization of p53","CYP2E1 reactions","Aromatic am
ines can be N-hydroxylated or N-dealkylated by CYP1A2","Ubiquitin Mediated Degradation of Phosphorylated Cdc25A","TP53 regulates transcription of additional cell cycle genes whose exact role in the p5
3 pathway remain uncertain","RUNX2 regulates osteoblast differentiation","Regulation of TP53 Degradation","MAPK targets/ Nuclear events mediated by MAP kinases","Presynaptic phase of homologous DNA pa
iring and strand exchange","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin ligase COP1","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{AOX1,BGLAP,F10,F2,F7,F9,GGCX,NQO1,NQO2,PROC,PROS1,PROZ,VKORC1,VKORC1L1}

> <broad_moa>
{"mitochondrial DNA polymerase inhibitor","phosphatase inhibitor"}

> <synonyms>
{menadione,58-27-5,58275,"Vitamin K3","2-Methyl-1,4-naphthoquinone","2Methyl1,4naphthoquinone","2-methylnaphthalene-1,4-dione","2methylnaphthalene1,4dione",Menaphthone,Kayquinone,2-Methylnaphthoquinon
e,2Methylnaphthoquinone,"2-Methyl-1,4-naphthalenedione","2Methyl1,4naphthalenedione",Thyloquinone,Kappaxin,Klottone,Panosine,Kayklot,Kolklot,Menaphthon,Menadion,T0449,NSC4170,1502254,"NSC 4170",Menadi
one,MENADIONE,MNQ}

> <pdid>
PD001331

> <targets>
{}

> <classes>
{"prothrombogenic agent"}

> <pubchem_cids>
{4055}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 15 16  0  0  0  0            999 V2000
    1.2443   -5.8182    0.0000 N   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 C   0  0
   -2.6933   -6.3162    0.0000 O   0  0
   -0.7603   -8.0518    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  4  1  0
 12  7  1  0
  2 13  1  0
 13 14  1  0
 13 15  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23478

> <plate>
PLATE 001

> <well>
C11

> <supplier_cmpd_name>
L-Tryptophan

> <ctcr_id>
5478

> <supplier_cmpd_id>
T0439

> <smiles>
NC(Cc1c[nH]c2ccccc12)C(O)=O

> <pd_targets>
{LMNA,HCAR3,HTT,MPO,BLM,KDM4E,TSHR,FFP,CASR,KMT2A,MEN1,MAPT,TGR,GPR139,HIF1A,PMP22,SLC36A1,WARS2,TRPS,WARS1,CYP3A4,ALOX15}

> <pathway_gtopdb>
{"Other nuclear protein","Membrane receptor","Unclassified protein","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Carboxylic acid receptor","Hydroxycarboxylic acid r
eceptor",Enzyme,"Epigenetic regulator","Other cytosolic protein","Transcription factor",Transporter,Oxidoreductase,Eraser,Transferase,"Family C G protein-coupled receptor",Reader,"Electrochemical tran
sporter","Lysine demethylase","Peptide receptor (family A GPCR)","Ion receptor (family C GPCR)",Bromodomain,"SLC superfamily of solute carriers","Jumonji domain-containing","Glycohormone receptor","Ca
lcium sensing receptor","SLC36 family of proton-coupled amino acid transporters","Cytochrome P450","Cytochrome P450 family 3","Cytochrome P450 family 3A","Cytochrome P450 3A4"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Hydroxycarboxylic acid receptors",Enzymes,Transporters,"1.-.-.- Oxidoreductases","Chromatin modifying enzymes","SLC superfamily of solute carriers","1.14.11.-
 Histone demethylases","Glycoprotein hormone receptors","Calcium-sensing receptor","Orphan and other 7TM receptors","SLC36 family of proton-coupled amino acid transporters","Class A Orphans","Cytochro
me P450","Eicosanoid turnover","CYP3 family",Lipoxygenases}

> <pathway_reactome>
{"Cell Cycle","Signal Transduction","Gene expression (Transcription)",Mitotic,"Signaling by GPCR","RNA Polymerase II Transcription","M Phase","GPCR ligand binding","Generic Transcription Pathway","Mit
otic Metaphase and Anaphase","Class A/1 (Rhodopsin-like receptors)","Transcriptional Regulation by MECP2","Mitotic Anaphase","Hydroxycarboxylic acid-binding receptors","Regulation of MECP2 expression 
and activity","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation","Immune System","DNA Repair",Disease,"Neuronal System","Cellular responses to external stimuli","Deve
lopmental Biology","Transport of small molecules","Metabolism of proteins","Innate Immune System","DNA Double-Strand Break Repair","Infectious disease","Transmission across Chemical Synapses","Cellula
r responses to stress","Nervous system development","SLC-mediated transmembrane transport",Translation,"ROS and RNS production in phagocytes","Homology Directed Repair","Leishmania infection","GPCR do
wnstream signalling","Neurotransmitter receptors and postsynaptic signal transmission","Cellular response to hypoxia","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Transport of ino
rganic cations/anions and amino acids/oligopeptides","tRNA Aminoacylation","Events associated with phagocytolytic activity of PMN cells","HDR through Homologous Recombination (HRR) or Single Strand An
nealing (SSA)","Leishmania parasite growth and survival","G alpha (i) signalling events","Activation of NMDA receptors and postsynaptic events","Oxygen-dependent proline hydroxylation of Hypoxia-induc
ible Factor Alpha","Amino acid transport across the plasma membrane","Mitochondrial tRNA aminoacylation","Cytosolic tRNA aminoacylation","HDR through Homologous Recombination (HRR)","Anti-inflammatory
 response favouring Leishmania parasite infection","Post NMDA receptor activation events","Homologous DNA Pairing and Strand Exchange","ADORA2B mediated anti-inflammatory cytokines production","Activa
tion of AMPK downstream of NMDARs","Presynaptic phase of homologous DNA pairing and strand exchange",Metabolism,"Metabolism of lipids","Biosynthesis of specialized proresolving mediators (SPMs)","Bios
ynthesis of DHA-derived SPMs","Biosynthesis of DPA-derived SPMs","Biosynthesis of maresins","Biosynthesis of DPAn-3 SPMs","Biosynthesis of maresin-like SPMs","Biosynthesis of DPAn-3-derived protectins
 and resolvins"}

> <broad_targets>
{CASR,IDO1,SLC36A1,WARS,WARS2}

> <broad_moa>
{"serotonin receptor partial agonist"}

> <synonyms>
{2-azaniumyl-3-(1H-indol-3-yl)propanoate,2azaniumyl3(1Hindol3yl)propanoate,"D-Tryptophan, 20","DTryptophan, 20","L-Tryptophan, 5","LTryptophan, 5","tryptophan zwitterion",BDBM92685,CHEBI:64554,2-ammon
io-3-(1H-indol-3-yl)propanoate,2ammonio3(1Hindol3yl)propanoate,DL-Tryptophan,DLTryptophan,54-12-6,54126,"2-amino-3-(1H-indol-3-yl)propanoic acid","2amino3(1Hindol3yl)propanoic acid","Racemic Tryptopha
n",T0439,T4806,1500600,L-Tryptophan,D-Tryptophan,TRYPTOPHAN}

> <pdid>
PD001170

> <targets>
{}

> <classes>
{antidepressant,"nutrient; LD50(rat) 1634 mg/kg ip"}

> <pubchem_cids>
{4099458,1148}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 12 11  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 O   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0992    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23479

> <plate>
PLATE 001

> <well>
D2

> <supplier_cmpd_name>
Glucosamine

> <ctcr_id>
6285

> <supplier_cmpd_id>
T0429

> <smiles>
OCC(O)C(O)C(O)C(O)C=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"Mannose, D-","Mannose, D","2,3,4,5,6-pentahydroxyhexanal","2,3,4,5,6pentahydroxyhexanal",Aldohexose,L-(-)-Glucose,L()Glucose,"Galactose, L- (8CI)","Galactose, L (8CI)",50-99-7,50997,1990-29-0,199029
0,2595-97-3,2595973,CHEBI:33917,"Dextrose (polymer)",NSC406891,15572-79-9,15572799,93780-23-5,93780235,"D-(+) Glucose","D(+) Glucose",D-(-)-GULOSE,D()GULOSE,Sirup,"Glucose liquid",Sugar,gra,T0429,S212
3,Glucosamine,Dextrose}

> <pdid>
PD144372

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{24749}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 48 50  0  0  0  0            999 V2000
   30.8551   -0.9588    0.0000 O   0  0
   -1.8778    2.7573    0.0000 C   0  0
   -1.0947    1.4779    0.0000 N   0  0
    0.0000    0.6568    0.0000 C   0  0
   -0.6568   -0.6386    0.0000 C   0  0
   -1.8063   -1.3319    0.0000 C   0  0
   -0.8393    0.0000    0.0000 C   0  0
    0.9488    0.0000    0.0000 C   0  0
    1.8975   -0.8028    0.0000 C   0  0
    1.6421    0.6933    0.0000 C   0  0
    2.6654   -2.0798    0.0000 O   0  0
    4.1661   -2.0555    0.0000 C   0  0
    4.8945   -0.7443    0.0000 O   0  0
    4.9382   -3.3425    0.0000 C   0  0
    4.2067   -4.6529    0.0000 C   0  0
    2.7069   -4.6756    0.0000 O   0  0
    6.4389   -3.3181    0.0000 C   0  0
    7.2125   -4.6033    0.0000 C   0  0
    8.7123   -4.5759    0.0000 C   0  0
    9.4385   -3.2634    0.0000 C   0  0
    8.6649   -1.9783    0.0000 C   0  0
    7.1652   -2.0056    0.0000 C   0  0
   11.9389    2.7573    0.0000 C   0  0
   12.7219    1.4779    0.0000 N   0  0
   13.8166    0.6568    0.0000 C   0  0
   13.1598   -0.6386    0.0000 C   0  0
   12.0103   -1.3319    0.0000 C   0  0
   12.9773    0.0000    0.0000 C   0  0
   14.7654    0.0000    0.0000 C   0  0
   15.7141   -0.8028    0.0000 C   0  0
   15.4587    0.6933    0.0000 C   0  0
   16.4820   -2.0798    0.0000 O   0  0
   17.9827   -2.0555    0.0000 C   0  0
   18.7111   -0.7443    0.0000 O   0  0
   18.7549   -3.3425    0.0000 C   0  0
   18.0233   -4.6529    0.0000 C   0  0
   16.5235   -4.6756    0.0000 O   0  0
   20.2555   -3.3181    0.0000 C   0  0
   21.0291   -4.6033    0.0000 C   0  0
   22.5289   -4.5759    0.0000 C   0  0
   23.2551   -3.2634    0.0000 C   0  0
   22.4815   -1.9783    0.0000 C   0  0
   20.9818   -2.0056    0.0000 C   0  0
   27.0551    0.5412    0.0000 O   0  0
   27.0551   -0.9588    0.0000 S   0  0
   25.7558   -1.7084    0.0000 O   0  0
   28.3543   -1.7084    0.0000 O   0  0
   27.0551   -2.4588    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  3  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  4  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 24  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 25  1  0
 30 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 35 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 38  1  0
 44 45  1  0
 45 46  2  0
 45 47  2  0
 45 48  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23480

> <plate>
PLATE 001

> <well>
D3

> <supplier_cmpd_name>
Atropine sulfate monohydrate

> <ctcr_id>
660

> <supplier_cmpd_id>
T0375L

> <smiles>
O.CN1C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3.CN4C5CCC4CC(C5)OC(=O)C(CO)c6ccccc6.OS(=O)(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Atropine sulfate monohydrate",CHEMBL4303419,DTXSID3040724,HMS3713B12,5908-99-6,5908996,"5908 99 6",AKOS015895631,CCG-220565,CCG220565,"CCG 220565",Prestw-565}

> <pdid>
PD002296

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{66509063}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 12 12  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  1  6
  5  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  6
  9 11  1  0
 11  2  1  0
 11 12  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23481

> <plate>
PLATE 001

> <well>
D4

> <supplier_cmpd_name>
Inositol

> <ctcr_id>
1106

> <supplier_cmpd_id>
T0421

> <smiles>
O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O

> <pd_targets>
{LMNA,APP,CDIPT}

> <pathway_gtopdb>
{"Other nuclear protein","Membrane receptor",Enzyme,Transferase}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation","Immune System",Metabolism,"Inn
ate Immune System","Metabolism of lipids","Toll-like Receptor Cascades","Phospholipid metabolism","Toll Like Receptor 5 (TLR5) Cascade","Glycerophospholipid biosynthesis","MyD88 cascade initiated on p
lasma membrane","Synthesis of PI","TAK1 activates NFkB by phosphorylation and activation of IKKs complex"}

> <broad_targets>
{CDIPT}

> <broad_moa>
{"insulin sensitizer"}

> <synonyms>
{inositol,myo-inositol,myoinositol,Scyllo-inositol,Scylloinositol,Muco-Inositol,MucoInositol,epi-Inositol,epiInositol,Allo-inositol,Alloinositol,i-Inositol,iInositol,meso-Inositol,mesoInositol,87-89-8
,87898,Neo-inositol,Neoinositol,1D-Chiro-inositol,1DChiroinositol,1L-Chiro-inositol,1LChiroinositol,cis-Inositol,cisInositol,Myoinositol,D-chiro-Inositol,DchiroInositol,643-12-9,643129,488-59-5,488595
,Scyllitol,D-(+)-chiro-Ino,D(+)chiroIno,T0421,1500352,Inositol,INOSITOL}

> <pdid>
PD001929

> <targets>
{}

> <classes>
{"growth factor"}

> <pubchem_cids>
{892}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 26 29  0  0  0  0            999 V2000
    6.3990    0.8119    0.0000 Cl  0  5
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 C   0  0
   -6.8067    5.2165    0.0000 O   0  0
   -8.2985    5.3732    0.0000 C   0  0
   -8.9086    4.0029    0.0000 O   0  0
   -7.7943    2.9999    0.0000 C   0  0
   -7.7943    1.4999    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 N   0  3
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3032   -3.7490    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  2  0
 16 17  1  0
 17 18  2  0
 18 10  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21  9  1  0
 21 22  2  0
 22 23  1  0
 23  7  1  0
 23 24  2  0
 24  4  1  0
 24 25  1  0
 25 26  1  0
M  CHG  2   1  -1  21   1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23482

> <plate>
PLATE 001

> <well>
D5

> <supplier_cmpd_name>
Berberine hydrochloride

> <ctcr_id>
5845

> <supplier_cmpd_id>
T0461

> <smiles>
[Cl-].COc1ccc2cc3c4cc5OCOc5cc4CC[n+]3cc2c1OC

> <pd_targets>
{PTPN1,SENP8,NA,BCHE,FTSZ,TERT,GSC2,TSHR,KCNH2,CYP1B1,ALDH1A1,CYP2D6,ACHE,HIF1A,ALD,IMPA1,KMT2A,MEN1,CYP3A4,MAPT,CYP1A2,HTT,HTR4,RAD52,LEF,RORC,LMNA,AMPC,AKR1C3,AKR1C2,ADRA2B,CHRM1,ADRA2C,HTR2B,SIGMAR
1,NPSR1,SAE1,UBA2,POLB,KDM4E,UBE2I,HPGD}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Membrane receptor","Ion channel","Transcription factor","Epigenetic regulator","Unclassified protein","Other nuclear protein",Phosphatase,Protease,Hydrolase,Transfer
ase,"Family A G protein-coupled receptor","Voltage-gated ion channel","Cytochrome P450",Oxidoreductase,Reader,"Nuclear receptor","Protein Phosphatase","Cysteine protease","Peptide receptor (family A G
PCR)","Potassium channels","Cytochrome P450 family 1","Cytochrome P450 family 2",Bromodomain,"Cytochrome P450 family 3","Small molecule receptor (family A GPCR)","Metallo protease","Nuclear hormone re
ceptor subfamily 1","Tyrosine protein phosphatase","Cysteine protease CE clan","Glycohormone receptor","Voltage-gated potassium channel","Cytochrome P450 family 1B","Cytochrome P450 family 2D","Cytoch
rome P450 family 3A","Cytochrome P450 family 1A","Monoamine receptor","Metallo protease MAE clan","Nuclear hormone receptor subfamily 1 group F","Cysteine protease C48 family","Cytochrome P450 1B1","C
ytochrome P450 2D6","Cytochrome P450 3A4","Cytochrome P450 1A1","Serotonin receptor","Metallo protease M34 family","Nuclear hormone receptor subfamily 1 group F member 3","Adrenergic receptor","Acetyl
choline receptor",Aminoacyltransferase,Eraser,"Lysine demethylase","Short peptide receptor (family A GPCR)","Jumonji domain-containing","Neuropeptide receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Other protein targets",Phosphatases,"Peptidases and proteinases","Acetylcholine turnover","G protein-coupled receptors","Voltage-gated ion channels","Cytochrome P450
","Inositol phosphate turnover","Nuclear hormone receptors","Eicosanoid turnover","Sigma receptors","Protein tyrosine phosphatases non-receptor type (PTPN)","CE: Cysteine (C) Peptidases","Glycoprotein
 hormone receptors","Potassium channels","CYP1 family","CYP2 family: drug metabolising subset","Inositol monophosphatase","CYP3 family","5-Hydroxytryptamine receptors","1F. Retinoic acid-related orpha
ns","Prostaglandin synthases",Adrenoceptors,"Acetylcholine receptors (muscarinic)","C48: Ulp1 endopeptidase","Voltage-gated potassium channels","Chromatin modifying enzymes","Neuropeptide S receptor",
"1.14.11.- Histone demethylases"}

> <pathway_reactome>
{"Gene expression (Transcription)","Metabolism of proteins",Metabolism,"Cell Cycle",Disease,"Muscle contraction","Cellular responses to external stimuli","Neuronal System","DNA Repair","Signal Transdu
ction","RNA Polymerase II Transcription","Post-translational protein modification","Metabolism of lipids","Chromosome Maintenance","Infectious disease","Cardiac conduction","Biological oxidations","Ce
llular responses to stress","Inositol phosphate metabolism","Transmission across Chemical Synapses","DNA Double-Strand Break Repair",Mitotic,"Signaling by GPCR","Generic Transcription Pathway",Deubiqu
itination,"Phospholipid metabolism","Telomere Maintenance","Leishmania infection","Phase 3 - rapid repolarisation","Phase I - Functionalization of compounds","Cellular response to hypoxia","Influenza 
Infection","Synthesis of IP2",IP,"and Ins in the cytosol","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal transmission","Homology Direct
ed Repair","Uptake and actions of bacterial toxins","M Phase","Metabolism of steroids","GPCR ligand binding","SARS-CoV Infections","Transcriptional Regulation by MECP2","UCH proteinases","Glycerophosp
holipid biosynthesis","Extension of Telomeres","Leishmania parasite growth and survival","Cytochrome P450 - arranged by substrate type","Ethanol oxidation","Oxygen-dependent proline hydroxylation of H
ypoxia-inducible Factor Alpha","Virus Assembly and Release","Biosynthesis of DHA-derived SPMs","Activation of NMDA receptors and postsynaptic events","HDR through Homologous Recombination (HRR) or Sin
gle Strand Annealing (SSA)","Uptake and function of anthrax toxins","Transcriptional regulation by RUNX3","Mitotic Metaphase and Anaphase","Bile acid and bile salt metabolism","Class A/1 (Rhodopsin-li
ke receptors)","Potential therapeutics for SARS","MECP2 regulates neuronal receptors and channels","Synthesis of PC","Telomere Extension By Telomerase","Anti-inflammatory response favouring Leishmania
 parasite infection","Endogenous sterols",Xenobiotics,"Assembly of Viral Components at the Budding Site","Biosynthesis of maresins","Post NMDA receptor activation events","Regulation of MECP2 expressi
on and activity","HDR through Single Strand Annealing (SSA)","RUNX3 Regulates Immune Response and Cell Migration","Mitotic Anaphase","Synthesis of bile acids and bile salts","Amine ligand-binding rece
ptors","ADORA2B mediated anti-inflammatory cytokines production","CYP2E1 reactions","Transport of HA trimer","NA tetramer and M2 tetramer from the endoplasmic reticulum to the Golgi Apparatus","Biosyn
thesis of maresin-like SPMs","Activation of AMPK downstream of NMDARs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembly","Synthesis of bile acids an
d bile salts via 24-hydroxycholesterol",Adrenoceptors,"Muscarinic acetylcholine receptors","Serotonin receptors","Initiation of Nuclear Envelope (NE) Reformation","Base Excision Repair",SUMOylation,"R
esolution of Abasic Sites (AP sites)","Processing and activation of SUMO","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","SUMO is conjugated to E1 (UBA2:SAE1)","PCNA-De
pendent Long Patch Base Excision Repair","Biosynthesis of D-series resolvins","Postmitotic nuclear pore complex (NPC) reformation"}

> <broad_targets>
{LDLR}

> <broad_moa>
{"LDL receptor activator"}

> <synonyms>
{"berberine chloride","Berberine hydrochloride",633-65-8,633658,"Natural Yellow 18","Berberinium chloride","Berberine (chloride)","Berberine HCl",UNII-UOT4O1BYV8,UNIIUOT4O1BYV8,"Berberin  hydrochlorid
e",Benzodioxide,MFCD00011939,UOT4O1BYV8,NSC-163088,NSC163088,MLS002702530,T4S0797,T0461,1500811,"NSC 163088",Berberine,"BERBERINE CHLORIDE","Berberine chloride"}

> <pdid>
PD006954

> <targets>
{Antibiotic,Autophagy,Bacterial,Reactive Oxygen Species,Topoisomerase}

> <classes>
{cholinesterase,alpha2 agonist,antiinflammatory,antibacterial,antifungal,antitrypanosomal,immunostimulant,antiarrhythmic,anticonvulsant,antineoplastic,Anti-infection,Autophagy,Cell Cycle/DNA Damage,Im
munology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{12456,6426334}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 20 21  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0
    2.6004    2.9949    0.0000 C   0  0
    3.9020    3.7405    0.0000 C   0  0
    3.9072    5.2405    0.0000 C   0  0
    2.6108    5.9949    0.0000 C   0  0
    1.3092    5.2494    0.0000 C   0  0
    0.0136    6.0070    0.0000 C   0  0
    0.0209    7.5070    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
 13 14  1  0
  5 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  6
 17 19  1  0
 19  3  1  0
 19 20  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23483

> <plate>
PLATE 001

> <well>
D6

> <supplier_cmpd_name>
Salicoside

> <ctcr_id>
2134

> <supplier_cmpd_id>
T0443

> <smiles>
OC[C@H]1O[C@@H](Oc2ccccc2CO)[C@H](O)[C@@H](O)[C@@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

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

> <synonyms>
{EAD32BE1-198E-432C-9F44-DC0DC9A3305B,EAD32BE1198E432C9F44DC0DC9A3305B,salicin,138-52-3,138523,Salicoside,Salicine,D-(-)-Salicin,D()Salicin,"Salicyl alcohol glucoside",D-Salicin,DSalicin,"2-(Hydroxyme
thyl)phenyl beta-D-glucopyranoside","2(Hydroxymethyl)phenyl betaDglucopyranoside","Saligenin beta-D-glucopyranoside","Saligenin betaDglucopyranoside","alpha-Hydroxy-o-tolyl beta-D-glucopy","alphaHydro
xyotolyl betaDglucopy",T0443,1502255,SALICIN}

> <pdid>
PD001330

> <targets>
{COX}

> <classes>
{analgesic,antipyretic,Immunology/Inflammation}

> <pubchem_cids>
{439503}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 27 30  0  0  1  0            999 V2000
   -0.6010    4.3285    0.0000 C   0  0
    0.1500    3.0300    0.0000 C   0  0
    1.8400    3.0300    0.0000 C   0  0
    2.6900    1.5700    0.0000 C   0  0
    1.8400    0.1000    0.0000 C   0  0
    2.6900   -1.3600    0.0000 C   0  0
    4.1900   -1.3600    0.0000 C   0  0
    1.8400   -2.8200    0.0000 C   0  0
    2.5846   -4.1210    0.0000 O   0  0
    1.8301   -5.4184    0.0000 C   0  0
    0.3301   -5.4132    0.0000 O   0  0
    2.5756   -6.7210    0.0000 C   0  0
    1.8211   -8.0184    0.0000 C   0  0
    2.5666   -9.3209    0.0000 C   0  0
    1.8126  -10.6176    0.0000 O   0  0
    4.0666   -9.3261    0.0000 O   0  0
    0.1500   -2.8200    0.0000 O   0  0
   -0.6900   -1.3600    0.0000 C   0  0
   -1.9100   -1.3600    0.0000 O   0  0
   -2.7600   -0.5000    0.0000 C   0  0  1  0  0  0
   -1.3725    0.0700    0.0000 C   0  0
   -2.7600    0.7100    0.0000 C   0  0
   -1.9100    1.5700    0.0000 C   0  0
   -0.6900    1.5700    0.0000 C   0  0
    0.1500    0.1000    0.0000 C   0  0  1  0  0  0
   -1.1700    0.6900    0.0000 O   0  0
   -2.1000    0.1500    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
  8 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24  2  1  0
 24 25  1  0
 25  5  1  0
 25 18  1  0
 25 26  1  6
 26 27  1  0
 27 20  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23484

> <plate>
PLATE 001

> <well>
D7

> <supplier_cmpd_name>
Artesunate

> <ctcr_id>
7793

> <supplier_cmpd_id>
T0433

> <smiles>
CC1CCC2C(C)C(OC(=O)CCC(=O)O)OC3O[C@@]4(C)CCC1[C@@]23OO4

> <pd_targets>
{EXP-1,HTT}

> <pathway_gtopdb>
{"Unclassified protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional Regulation by MECP2","Regulation of MECP2 expression and activity"}

> <broad_targets>
{}

> <broad_moa>
{"DNA synthesis inhibitor"}

> <synonyms>
{HMS3393I14,S2265,Artesunate}

> <pdid>
PD000729

> <targets>
{Ferroptosis,Parasite,STAT,Virus Protease}

> <classes>
{Anti-infection,Apoptosis,JAK/STAT Signaling,Stem Cell/Wnt}

> <pubchem_cids>
{71296895}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 12 11  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 O   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0992    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23485

> <plate>
PLATE 001

> <well>
D8

> <supplier_cmpd_name>
D-Mannitol

> <ctcr_id>
3567

> <supplier_cmpd_id>
T0414

> <smiles>
OCC(O)C(O)C(O)C(O)CO

> <pd_targets>
{L3MBTL1,LMNA,RORC}

> <pathway_gtopdb>
{"Epigenetic regulator","Other nuclear protein",Reader,"Methyl-lysine/arginine binding protein","MBT domain","Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear h
ormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3"}

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

> <pathway_reactome>
{"Gene expression (Transcription)","Cell Cycle","RNA Polymerase II Transcription",Mitotic,"Generic Transcription Pathway","M Phase","Transcriptional Regulation by TP53","Mitotic Metaphase and Anaphase
","Regulation of TP53 Activity","Mitotic Anaphase","Regulation of TP53 Activity through Methylation","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation","Transcription
al regulation by RUNX3","RUNX3 Regulates Immune Response and Cell Migration"}

> <broad_targets>
{}

> <broad_moa>
{"mucolytic agent"}

> <synonyms>
{MANNITO,Hexitol,"hexane-1,2,3,4,5,6-hexol","hexane1,2,3,4,5,6hexol","hexane-1,2,3,4,5,6-hexaol","hexane1,2,3,4,5,6hexaol",Allodulcitol,Mannitol;Mannite,45007-61-2,45007612,Sorbitol;D-Glucitol,Sorbito
l;DGlucitol,DL-Mannitol,DLMannitol,"SORBITOL, (D)",Sorbit,Sorbo,Hexahydroxyhexane,NSC1944,NSC9256,"Dulcitol; Melampyrit; NSC 1944",NSC25944,Res,S2381,D-Mannitol}

> <pdid>
PD000463

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{453}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 22 25  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 O   0  0
   -1.2991    3.7500    0.0000 O   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -3.8972    5.2500    0.0000 O   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 O   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19  2  1  0
 19 20  1  0
 18 21  1  0
 21  4  2  0
 21 22  1  0
 22  8  1  0
 22 14  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23486

> <plate>
PLATE 001

> <well>
D9

> <supplier_cmpd_name>
Ellagic acid

> <ctcr_id>
1995

> <supplier_cmpd_id>
T0465

> <smiles>
Oc1cc2C(=O)Oc3c(O)c(O)cc4C(=O)Oc(c1O)c2c34

> <pd_targets>
{SYK,SQLE,CA7,CA14,LYN,POLH,ATG4B,HSPA1A,TEK,HSD17B10,APP,KDM4E,THRB,HPGD,IMPA1,BLM,GSTP1,CSNK2A1,CSNK2A2,CSNK2B,TDP1,MAPT,MAPK1,ALD,PRKACA,PRKACB,PRKACG,GSK3B,CA12,RECQL,EPHX2,FGR,CA2,CA3,CA4,CA6,CA9
,SRC,POLI,MAP3K8,ELAVL3,DUSP6,FFP,ATM,GSR,MAOA,GAPDH,APEX1,TPT1,CYP2C19,GAA,CYP2C9,GST,HBB,RORC,SMAD3,AMPC,POLB,AKR1B1,CA13,CA5B,DUSP3,HSPA8,CA1,AOX1,MIF,USP2,KMT2A,ALDOA,TP53,POL,LMNA,BACE1,MEN1,LEF,
TXNRD1,TXNRD2,TXNRD3,ALOX15,CARM1,CA5A,EIF4G1,MCL1,EPHB4,IGF1R,GALNT2,AKT1,NUAK1,BRAF,GPR35,SLC22A6,AURKB,CCND1,CDK4,EGFR,FLT4,CCNA1,CCNA2,CDK2,ERBB2,PLK1,AURKA,KDR,MET,PDGFRB,TSNAX,PTK2,INSR,PLK4,PRK
CA,PRKCB}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Membrane receptor","Epigenetic regulator","Transcription factor","Unclassified protein","Secreted protein","Other nuclear protein",Transporter,Kinase,Oxidoreductase,
Lyase,Protease,Transferase,Eraser,"Nuclear receptor",Hydrolase,Phosphatase,"Cytochrome P450",Isomerase,Reader,Writer,"Family A G protein-coupled receptor","Electrochemical transporter","Protein Kinase
","Cysteine protease","Lysine demethylase","Nuclear hormone receptor subfamily 1","Serine protease","Protein Phosphatase","Cytochrome P450 family 2",Bromodomain,"Aspartic protease","Metallo protease",
"Protein methyltransferase","Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers","TK protein kinase group","Cysteine protease CA clan","Jumonji domain-containing","Nuclear ho
rmone receptor subfamily 1 group A","Other protein kinase group","CMGC protein kinase group","AGC protein kinase group","Serine protease SC clan","STE protein kinase group","Serine/threonine/tyrosine 
protein phosphatase","Atypical protein kinase group","Cytochrome P450 family 2C","Nuclear hormone receptor subfamily 1 group F","Aspartic protease AA clan","Metallo protease MAE clan","Protein arginin
e methyltransferase","CAMK protein kinase group","TKL protein kinase group","Carboxylic acid receptor","SLC22 family of organic cation and anion transporters","Tyrosine protein kinase Syk family","Cys
teine protease C1A family","Tyrosine protein kinase Src family","Tyrosine protein kinase Tie family","Nuclear hormone receptor subfamily 1 group A member 2","Other protein kinase CK2 family","CMGC pro
tein kinase MAPK family","AGC protein kinase PKA family","CMGC protein kinase GSK family","Serine protease S33 family","STE protein kinase STE11 family","Atypical protein kinase PIKK family","Cytochro
me P450 2C19","Cytochrome P450 2C9","Nuclear hormone receptor subfamily 1 group F member 3","Cysteine protease C19 family","Aspartic protease A1A subfamily","Metallo protease M34 family","Tyrosine pro
tein kinase Eph family","Tyrosine protein kinase InsR family","AGC protein kinase AKT family","CAMK protein kinase CAMK1 family","TKL protein kinase RAF family","Kynurenic acid receptor","Other protei
n kinase AUR family","Tyrosine protein kinase EGFR family","Tyrosine protein kinase VEGFR family","CMGC protein kinase CDK family","Other protein kinase PLK family","Tyrosine protein kinase Met family
","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase Fak family","AGC protein kinase PKC family","CMGC protein kinase ERK1","CAMK protein kinase NuaK subfamily","CMGC protein kinase CDC2 
subfamily","AGC protein kinase PKC alpha subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets",Transporters,"Catalytic receptors","Lanosterol biosynthesis pathway","Carbonic anhydrases","Peptidases and proteinases","Heat shock proteins","Chromatin modi
fying enzymes","Nuclear hormone receptors","Eicosanoid turnover","Inositol phosphate turnover","Kinases (EC 2.7.x.x)",Hydrolases,"1.-.-.- Oxidoreductases","Catecholamine turnover","Cytochrome P450","3
.2.1.- Glycosidases","L-Arginine turnover","B-cell lymphoma 2 (Bcl-2) protein family","G protein-coupled receptors","SLC superfamily of solute carriers","Receptor kinases","CA: Cysteine (C) Peptidases
","1.14.11.- Histone demethylases","1A. Thyroid hormone receptors","Prostaglandin synthases","Inositol monophosphatase","CMGC: Containing CDK",MAPK,GSK3,"CLK families","STE: Homologs of yeast Sterile 
7","Sterile 11","Sterile 20 kinases",Atypical,"CYP2 family: drug metabolising subset","1F. Retinoic acid-related orphans","2.1.1.43 Histone methyltransferases (HMTs)","AA: Aspartic (A) Peptidases",Lip
oxygenases,"2.1.1.- Protein arginine N-methyltransferases","AGC: Containing PKA",PKG,"PKC families","CAMK: Calcium/calmodulin-dependent protein kinases","Orphan and other 7TM receptors","SLC22 family 
of organic cation and anion transporters","TK: Tyrosine kinase","C54: Aut2 peptidase","Mitogen-activated protein kinases (MAP kinases)","Glycogen synthase kinase (GSK) family","Other protein kinases",
"STE-unique family","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","C19: Ubiquitin-specific protease","A1: Pepsin","Protein kinase A (PKA) family","Akt (Protein kinase B","PKB) family
","CAMK-like (CAMKL) family","TKL: Tyrosine kinase-like","Class A Orphans","Organic anion transporters (OATs)","Protein kinase C (PKC) family","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosin
e kinases (RTKs)","ERK subfamily","GSK subfamily","Casein kinase 2 (CK2) family","Other PIKK family kinases","NuaK subfamily","RAF family","Aurora kinase (Aur) family","Polo-like kinase (PLK) family",
"Delta subfamily","Alpha subfamily","Syk family","Src family","Type XII RTKs: TIE family of angiopoietin receptors","Type XIII RTKs: Ephrin receptor family","Type II RTKs: Insulin receptor family","Ty
pe I RTKs: ErbB (epidermal growth factor) receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type
 III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Fak family"}

> <pathway_reactome>
{Disease,Metabolism,"DNA Repair",Autophagy,"Cellular responses to external stimuli","Signal Transduction","Immune System","Metabolism of proteins","Neuronal System","Gene expression (Transcription)","
Transport of small molecules","Cell Cycle",Hemostasis,"Developmental Biology","Vesicle-mediated transport","Infectious disease","Metabolism of lipids","Reversible hydration of carbon dioxide","DNA Dou
ble-Strand Break Repair",Macroautophagy,"Cellular responses to stress","MAPK family signaling cascades","Metabolism of amino acids and derivatives","Innate Immune System","Post-translational protein m
odification","Inositol phosphate metabolism","Biological oxidations","Transmission across Chemical Synapses","RNA Polymerase II Transcription","O2/CO2 exchange in erythrocytes","Signaling by Receptor 
Tyrosine Kinases","DNA Damage Bypass","Cytokine Signaling in Immune system","Cell Cycle Checkpoints","Metabolism of carbohydrates","Base Excision Repair","Diseases of metabolism","Diseases of signal t
ransduction by growth factor receptors and second messengers","Metabolism of vitamins and cofactors","Platelet activation","signaling and aggregation",Mitotic,"Amyloid fiber formation",Translation,"Ne
rvous system development","Membrane Trafficking","Signaling by GPCR","SLC-mediated transmembrane transport","Intracellular signaling by second messengers","Gene Silencing by RNA","Leishmania infection
","Metabolism of steroids","Homology Directed Repair","Cellular response to heat stress","MAPK1/MAPK3 signaling","Branched-chain amino acid catabolism","Toll-like Receptor Cascades",SUMOylation,"Biosy
nthesis of specialized proresolving mediators (SPMs)","Synthesis of IP2",IP,"and Ins in the cytosol","Phase II - Conjugation of compounds","Nonhomologous End-Joining (NHEJ)","Neurotransmitter receptor
s and postsynaptic signal transmission","SARS-CoV Infections","Generic Transcription Pathway","Erythrocytes take up carbon dioxide and release oxygen","Cellular response to hypoxia","Signaling by NTRK
s","Translesion synthesis by Y family DNA polymerases bypasses lesions on DNA template","Signaling by Interleukins","G1/S DNA Damage Checkpoints","Phase I - Functionalization of compounds","Glucose me
tabolism","Resolution of Abasic Sites (AP sites)","Diseases of carbohydrate metabolism","Neutrophil degranulation","Signaling by TGF-beta Receptor Complex in Cancer","Metabolism of water-soluble vitam
ins and cofactors","Response to elevated platelet cytosolic Ca2+","M Phase","Uptake and actions of bacterial toxins","Eukaryotic Translation Initiation","Mitotic G2-G2/M phases","Axon guidance","Signa
ling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)","Intra-Golgi and retrograde Golgi-to-ER traffic","GPCR ligand binding","Transport of bile salts and organic acids","metal ions and amine c
ompounds","GPCR downstream signalling","Signaling by VEGF","PIP3 activates AKT signaling","Small interfering RNA (siRNA) biogenesis","Leishmania parasite growth and survival","Regulation of cholestero
l biosynthesis by SREBP (SREBF)","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","HSF1-dependent transactivation","RAF/MAP kinase cascade","Toll Like Receptor 5 (TLR5) Ca
scade","SUMO E3 ligases SUMOylate target proteins","Biosynthesis of DHA-derived SPMs","Glutathione conjugation","Activation of NMDA receptors and postsynaptic events","SARS-CoV-1 Infection","Transcrip
tional Regulation by TP53","Regulation of gene expression by Hypoxia-inducible Factor","Signaling by NTRK1 (TRKA)","Termination of translesion DNA synthesis","Interleukin-1 family signaling","p53-Depe
ndent G1/S DNA damage checkpoint","Amine Oxidase reactions",Gluconeogenesis,"Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Cytochrome P450 - arranged by substrate type
","Glycogen storage diseases","Transcriptional regulation by RUNX3","Loss of Function of SMAD2/3 in Cancer","Metabolism of steroid hormones","Interleukin-12 family signaling","Vitamins B6 activation t
o pyridoxal phosphate","Transcriptional regulation by RUNX1","Platelet degranulation","Mitotic Metaphase and Anaphase","Uptake and function of anthrax toxins","Biosynthesis of DPA-derived SPMs","Cap-d
ependent Translation Initiation","G2/M Transition","Interleukin-4 and Interleukin-13 signaling","EPH-Ephrin signaling","IGF1R signaling cascade","Golgi-to-ER retrograde transport","Class A/1 (Rhodopsi
n-like receptors)","Organic cation/anion/zwitterion transport","G alpha (q) signalling events","VEGF ligand-receptor interactions","Semaphorin interactions","VEGFA-VEGFR2 Pathway","Negative regulation
 of the PI3K/AKT network","Parasite infection","G alpha (i) signalling events","Mitotic Prophase","Anti-inflammatory response favouring Leishmania parasite infection","Activation of gene expression by
 SREBF (SREBP)","HDR through Homologous Recombination (HRR)","Attenuation phase","MyD88 cascade initiated on plasma membrane","SUMOylation of intracellular receptors","Biosynthesis of D-series resolvi
ns","Post NMDA receptor activation events","SARS-CoV-1 Genome Replication and Transcription","Biosynthesis of maresins","Regulation of TP53 Activity","Signalling to ERKs","Interleukin-1 signaling","p5
3-Dependent G1 DNA Damage Response","TP53 Regulates Metabolic Genes","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","PCNA-Dependent Long Patch Base Excision Repair",Xenobio
tics,"Glycogen storage disease type II (GAA)","RUNX3 Regulates Immune Response and Cell Migration","SMAD2/3 MH2 Domain Mutants in Cancer","Pregnenolone biosynthesis","Interleukin-12 signaling","RUNX1 
regulates genes involved in megakaryocyte differentiation and platelet function","Mitotic Anaphase","Biosynthesis of DPAn-3 SPMs","TP53 Regulates Transcription of Cell Cycle Genes","Activation of the 
mRNA upon binding of the cap-binding complex and eIFs","and subsequent binding to 43S","Centrosome maturation","EPHB-mediated forward signaling","IRS-related events triggered by IGF1R","COPI-independe
nt Golgi-to-ER retrograde traffic","Organic anion transport","Gastrin-CREB signalling pathway via PKC and MAPK","VEGF binds to VEGFR leading to receptor dimerization","Sema4D in semaphorin signaling",
"VEGFR2 mediated cell proliferation",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Leishmania phagocytosis","Visual phototransduction","Nuclear Envelope Breakdown","FCGR3A-mediated IL10 synthesis"
,"TAK1 activates NFkB by phosphorylation and activation of IKKs complex","Homologous DNA Pairing and Strand Exchange","Activation of AMPK downstream of NMDARs","MAP kinase activation","Replication of 
the SARS-CoV-1 genome","Regulation of TP53 Activity through Phosphorylation","Signalling to RAS","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Stabilization of p53","CYP2E1 reactions","Gene and protei
n expression by JAK-STAT signaling after Interleukin-12 stimulation","Regulation of TP53 Expression and Degradation","Nuclear Envelope (NE) Reassembly","Biosynthesis of DPAn-3-derived protectins and r
esolvins","TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest","Translation initiation complex formation","Loss of proteins required for interphase microtubule organization from th
e centrosome","Prolonged ERK activation events","Separation of Sister Chromatids","EGFR Transactivation by Gastrin","Sema4D induced cell migration and growth-cone collapse","Sema4D mediated inhibition
 of cell attachment and migration","FCGR3A-mediated phagocytosis","The phototransduction cascade","Depolymerisation of the Nuclear Lamina","Presynaptic phase of homologous DNA pairing and strand excha
nge","MAPK targets/ Nuclear events mediated by MAP kinases","p38MAPK events","Autodegradation of the E3 ubiquitin ligase COP1","Regulation of TP53 Degradation","Initiation of Nuclear Envelope (NE) Ref
ormation","Loss of Nlp from mitotic centrosomes","ARMS-mediated activation",Inactivation,"recovery and regulation of the phototransduction cascade","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CA1,CA12,CA14,CA2,CA3,CA4,CA5A,CA5B,CA6,CA7,CA9,CSNK2A1,GSK3B,PRKACA,PRKCA,PRKCB,SQLE,SYK}

> <broad_moa>
{"glutathione transferase inhibitor","non-nucleoside reverse transcriptase inhibitor"}

> <synonyms>
{"ellagic acid",476-66-4,476664,"Benzoaric acid",Elagostasine,Lagistase,"2,3,7,8-Tetrahydroxychromeno(5,4,3-cde)chromene-5,10-dione","2,3,7,8Tetrahydroxychromeno(5,4,3cde)chromene5,10dione","Eleagic a
cid","Alizarine Yellow",Gallogen,"Llagic acid","Acide ellagique","Acido elagico","Acidum ellagicum","C.I. 5500",T0465,NSC407286,1502245,"NSC 407286","Ellagic acid","ELLAGIC ACID"}

> <pdid>
PD001339

> <targets>
{Casein Kinase,Endogenous Metabolite,Reactive Oxygen Species}

> <classes>
{antineoplastic,hemostatic,antimutagenic,Cell Cycle/DNA Damage,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB,Stem Cell/Wnt}

> <pubchem_cids>
{5281855}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
   -1.8778    2.7573    0.0000 C   0  0
   -1.0947    1.4779    0.0000 N   0  0
    0.0000    0.6568    0.0000 C   0  0
   -0.6568   -0.6386    0.0000 C   0  0
   -1.8063   -1.3319    0.0000 C   0  0
   -0.8393    0.0000    0.0000 C   0  0
    0.9488    0.0000    0.0000 C   0  0
    1.8975   -0.8028    0.0000 C   0  0
    1.6421    0.6933    0.0000 C   0  0
    2.6654   -2.0798    0.0000 O   0  0
    4.1661   -2.0555    0.0000 C   0  0
    4.8945   -0.7443    0.0000 O   0  0
    4.9382   -3.3425    0.0000 C   0  0
    4.2067   -4.6529    0.0000 C   0  0
    2.7069   -4.6756    0.0000 O   0  0
    6.4389   -3.3181    0.0000 C   0  0
    7.2125   -4.6033    0.0000 C   0  0
    8.7123   -4.5759    0.0000 C   0  0
    9.4385   -3.2634    0.0000 C   0  0
    8.6649   -1.9783    0.0000 C   0  0
    7.1652   -2.0056    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  3  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23487

> <plate>
PLATE 001

> <well>
D10

> <supplier_cmpd_name>
Atropine

> <ctcr_id>
7010

> <supplier_cmpd_id>
T0375

> <smiles>
CN1C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3

> <pd_targets>
{CFTR,CHRM3,CHRM2,GPM3,CHRM4,CHRM1,CHRM5,MAPT,ACHE,ADRA2A,NACHRALPHA5,ADRA1D,HTR2C,SLC22A1,GLRA1,AMPC,LMNA,KDM4E,BLM,POLB}

> <pathway_gtopdb>
{"Ion channel","Membrane receptor","Other ion channel","Family A G protein-coupled receptor","Chloride channel","Small molecule receptor (family A GPCR)","Cystic fibrosis transmembrane conductance reg
ulator","Monoamine receptor","Acetylcholine receptor","Other cytosolic protein",Enzyme,Transporter,Hydrolase,"Ligand-gated ion channel","Electrochemical transporter","Nicotinic acetylcholine receptor"
,"SLC superfamily of solute carriers","Glycine receptor","SLC22 family of organic cation and anion transporters","Adrenergic receptor","Serotonin receptor","Other nuclear protein","Epigenetic regulato
r",Eraser,"Lysine demethylase","Jumonji domain-containing"}

> <pathway_chembl>
{"Ion channels",Receptors,"Other ion channels","G protein-coupled receptors","Chloride channels","Acetylcholine receptors (muscarinic)",CFTR,Enzymes,Transporters,"Acetylcholine turnover","SLC superfam
ily of solute carriers","Ligand-gated ion channels",Adrenoceptors,"5-Hydroxytryptamine receptors","SLC22 family of organic cation and anion transporters","Glycine receptors","Organic cation transporte
rs (OCT)","Chromatin modifying enzymes","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{Autophagy,"Signal Transduction",Macroautophagy,"Signaling by GPCR","Selective autophagy","GPCR ligand binding",Aggrephagy,"Class A/1 (Rhodopsin-like receptors)","Amine ligand-binding receptors","Musc
arinic acetylcholine receptors","Neuronal System",Metabolism,"Transport of small molecules","Transmission across Chemical Synapses","Metabolism of lipids","SLC-mediated transmembrane transport","Neuro
transmitter receptors and postsynaptic signal transmission","Phospholipid metabolism","Transport of bile salts and organic acids","metal ions and amine compounds","Activation of NMDA receptors and pos
tsynaptic events","Glycerophospholipid biosynthesis","Organic cation/anion/zwitterion transport","Post NMDA receptor activation events","Synthesis of PC","Organic cation transport","Activation of AMPK
 downstream of NMDARs",Adrenoceptors,"Serotonin receptors","Cell Cycle","DNA Repair",Mitotic,"DNA Double-Strand Break Repair","Base Excision Repair","M Phase","Homology Directed Repair","Resolution of
 Abasic Sites (AP sites)","Mitotic Metaphase and Anaphase","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Resolution of AP sites via the multiple-nucleotide patch repla
cement pathway","Mitotic Anaphase","HDR through Homologous Recombination (HRR)","PCNA-Dependent Long Patch Base Excision Repair","Nuclear Envelope (NE) Reassembly","Homologous DNA Pairing and Strand E
xchange","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{CHRM1,CHRM2,CHRM3,CHRM4}

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{ATROPINE,dl-Hyoscyamine,dlHyoscyamine,"dl Hyoscyamine","Tropine tropate",Atropin,Atropen,dl-Tropyltropate,dlTropyltropate,"dl Tropyltropate",Atropinol,Eyesules,Isopto-atropine,Isoptoatropine,"Isopto 
atropine","Troyl tropate",51-55-8,51558,"51 55",SAM002554885,CPD001906768}

> <pdid>
PD002296

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{174174}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 31 28  0  0  0  0            999 V2000
   25.7998    0.3750    0.0000 Ca  0  2
    0.0007    0.0004    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 O   0  0
    7.7999    0.0000    0.0000 C   0  0
    7.7999   -1.5000    0.0000 O   0  0
    9.0999    0.7500    0.0000 C   0  0
    9.0999    2.2500    0.0000 O   0  5
   10.3992    0.0004    0.0000 O   0  0
   12.9006    0.0004    0.0000 O   0  0
   14.1999    0.7500    0.0000 C   0  0
   15.4999    0.0000    0.0000 C   0  0
   15.4999   -1.5000    0.0000 O   0  0
   16.7999    0.7500    0.0000 C   0  0
   16.7999    2.2500    0.0000 O   0  0
   18.0999    0.0000    0.0000 C   0  0
   18.0999   -1.5000    0.0000 O   0  0
   19.3999    0.7500    0.0000 C   0  0
   19.3999    2.2500    0.0000 O   0  0
   20.6999    0.0000    0.0000 C   0  0
   20.6999   -1.5000    0.0000 O   0  0
   21.9999    0.7500    0.0000 C   0  0
   21.9999    2.2500    0.0000 O   0  5
   23.2991    0.0004    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  2  0
M  CHG  3   1   2  15  -1  30  -1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23488

> <plate>
PLATE 001

> <well>
D11

> <supplier_cmpd_name>
Sodium gluconate

> <ctcr_id>
2113

> <supplier_cmpd_id>
T0416

> <smiles>
[Ca++].OCC(O)C(O)C(O)C(O)C(O)C([O-])=O.OCC(O)C(O)C(O)C(O)C(O)C([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"calcium heptonate","Calcium glucoheptonate","D-glycero-D-gulo-Heptonic acid, calcium salt (2:1)","DglyceroDguloHeptonic acid, calcium salt (2:1)","CALCIUM GLUCEPTATE","calcium;2,3,4,5,6,7-hexahydrox
yheptanoate","calcium;2,3,4,5,6,7hexahydroxyheptanoate",29039-00-7,29039007,"a-D-Glucoheptonic acid calcium salt","aDGlucoheptonic acid calcium salt",DB-043867,DB043867,FT-0623394,FT0623394,F,T0416,T0
411,S4311,"Sodium gluconate","Calcium gluconate","Calcium Gluceptate"}

> <pdid>
PD002528

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{3665461,109291}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 22 25  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    4.5914    0.4163    0.0000 C   0  0
    5.8987    0.4725    0.0000 C   0  0
    7.1279   -0.6247    0.0000 C   0  0
    6.4175   -1.8742    0.0000 C   0  0
    5.2907   -0.7203    0.0000 N   0  0
    5.7410    1.0509    0.0000 C   0  0
    6.5025    1.9437    0.0000 C   0  0
    7.3530    3.1657    0.0000 C   0  0
    6.7141    4.5228    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  1  0
 11 12  2  0
  2 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 13  1  0
 22 17  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23489

> <plate>
PLATE 001

> <well>
E2

> <supplier_cmpd_name>
Cinchonine

> <ctcr_id>
2965

> <supplier_cmpd_id>
T0012

> <smiles>
OC(C1CC2CCN1CC2C=C)c3ccnc4ccccc34

> <pd_targets>
{AMPC,MAPT,CYP3A4,CYP2D6}

> <pathway_gtopdb>
{Enzyme,Hydrolase,"Other cytosolic protein","Cytochrome P450","Cytochrome P450 family 3","Cytochrome P450 family 2","Cytochrome P450 family 3A","Cytochrome P450 family 2D","Cytochrome P450 3A4","Cytoc
hrome P450 2D6"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP3 family","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{"Neuronal System",Metabolism,"Transmission across Chemical Synapses","Metabolism of lipids","Biological oxidations","Neurotransmitter receptors and postsynaptic signal transmission","Biosynthesis of 
specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arran
ged by substrate type","Post NMDA receptor activation events","Biosynthesis of maresins",Xenobiotics,"Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-like SPMs","CYP2E1 reactions"}

> <broad_targets>
{CYP2D6}

> <broad_moa>
{"P glycoprotein inhibitor"}

> <synonyms>
{CINCHONIDINE,cinchonine,Cinchovatine,485-71-2,485712,alpha-Quinidine,alphaQuinidine,118-10-5,118105,Cinchonan-9-ol,Cinchonan9ol,GNF-PF-5411,GNFPF5411,MLS002637808,NSC5364,.alpha.-Quinidine,.alpha.Qui
nidine,alpha-(5-Vinyl-2-quinuclidinyl)-4-quinolinemethanol,alpha(5Vinyl2quinuclidinyl)4quinolinemethanol,(5-ethenyl-1-azabicyclo(2.2.2)octan-2-yl)-quinolin-4-ylmetha,(5ethenyl1azabicyclo(2.2.2)octan2y
l)quinolin4ylmetha,S2282,Cinchonidine}

> <pdid>
PD001557

> <targets>
{Others,Parasite,Serotonin Transporter}

> <classes>
{Others,Anti-infection,Neuronal Signaling}

> <pubchem_cids>
{2757}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
   -0.6923   -4.0811    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -7.8029    2.9887    0.0000 C   0  0
   -9.0983    0.7368    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 10 18  1  0
 18 19  2  0
 18 20  1  0
 20  2  1  0
 20  5  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23490

> <plate>
PLATE 001

> <well>
E3

> <supplier_cmpd_name>
Pentoxifylline

> <ctcr_id>
2338

> <supplier_cmpd_id>
T0070

> <smiles>
Cn1cnc2N(C)C(=O)N(CCCCC(C)=O)C(=O)c12

> <pd_targets>
{CHRM1,ACHE,LMNA,CHIT1,TSHR,IMPA1,CYP1A2,ADORA2B,PMP22,RXFP1,PDE4A,PDE4B,PDE4C,PDE4D,NFO,TNF,NFKB1,CHIB1,PDE10A,PDE1A,PDE1B,PDE1C,PDE2A,PDE3A,PDE3B,PDE5A,PDE6A,PDE6B,PDE6C,PDE6D,PDE6G,PDE6H,PDE7A,PDE7
B,PDE8A,PDE8B,PDE9A,ADORA2A,ADORA1,NT5E}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Other nuclear protein","Unclassified protein","Secreted protein","Other cytosolic protein","Family A G protein-coupled receptor",Hydrolase,"Cytochrome P450",Phosphodiester
ase,Phosphatase,"Small molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","Cytochrome P450 family 1","Phosphodiesterase 4","Phosphodiesterase 1","Monoamine receptor","Glycohormone r
eceptor","Cytochrome P450 family 1A","Nucleotide-like receptor (family A GPCR)","Relaxin-like peptide receptor (family A GPCR)","Phosphodiesterase 4A","Phosphodiesterase 1A","Acetylcholine receptor","
Cytochrome P450 1A1","Adenosine receptor","Relaxin receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Acetylcholine turnover","Inositol phosphate turnover","Cytochrome P450","Adenosine turnover","Acetylcholine receptors (muscarinic)","Glycoprotein horm
one receptors","Inositol monophosphatase","CYP1 family","Adenosine receptors","Relaxin family peptide receptors"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Cell Cycle","Digestion and absorption",Disease,"Developmental Biology","Immune System","Signaling by GPCR","Metabolism of lipids",Mitotic,Digestion,"Infectious disea
se","Inositol phosphate metabolism","Biological oxidations","Nervous system development","Cytokine Signaling in Immune system","GPCR ligand binding","Phospholipid metabolism","M Phase","Digestion of d
ietary carbohydrate","Leishmania infection","Synthesis of IP2",IP,"and Ins in the cytosol","Phase I - Functionalization of compounds","EGR2 and SOX10-mediated initiation of Schwann cell myelination","
Signaling by Interleukins","Class A/1 (Rhodopsin-like receptors)","Glycerophospholipid biosynthesis","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","Cytochrome P450 - arran
ged by substrate type","Interleukin-10 signaling","Interleukin-1 family signaling","Cell recruitment (pro-inflammatory response)","Amine ligand-binding receptors","Synthesis of PC","Mitotic Anaphase",
"Anti-inflammatory response favouring Leishmania parasite infection",Xenobiotics,"Interleukin-1 signaling","Nucleotide-like (purinergic) receptors","Purinergic signaling in leishmaniasis infection","M
uscarinic acetylcholine receptors","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","MAP3
K8 (TPL2)-dependent MAPK1/3 activation","Adenosine P1 receptors","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ADORA1,ADORA2A,ADORA2B,ADRA2B,NT5E,PDE10A,PDE1A,PDE1B,PDE1C,PDE2A,PDE3A,PDE3B,PDE4A,PDE4B,PDE4C,PDE4D,PDE5A,PDE6A,PDE6B,PDE6C,PDE6D,PDE6G,PDE6H,PDE7A,PDE7B,PDE8A,PDE8B,PDE9A,TNF}

> <broad_moa>
{"phosphodiesterase inhibitor"}

> <synonyms>
{pentoxifylline,Trental,6493-05-6,6493056,Oxpentifylline,Pentoxifyllin,Torental,Pentoxyphylline,Dimethyloxohexylxanthine,Pentoxiphyllium,Vazofirin,Pentoxiphylline,Rentylin,"3,7-Dimethyl-1-(5-oxohexyl)
xanthine","3,7Dimethyl1(5oxohexyl)xanthine","BL 191",Pentoxyphyllin,3,7-Dihydro-3,7Dihydro3,T0070,NSC637086,SAM001247011,1503611,Prestw-196,"NSC 637086",Pentoxifylline,CPD000035998,PENTOXIFYLLINE}

> <pdid>
PD000975

> <targets>
{Autophagy,HIV,Phosphodiesterase (PDE)}

> <classes>
{bronchodilator,PDE inhibitor,vasodilator,Anti-infection,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{4740}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 34 38  0  0  1  0            999 V2000
    1.2636   -2.2496    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    2.5801    0.0303    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    0.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0  2  0  0  0
   -2.5981   -4.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 O   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 C   0  0  2  0  0  0
   -7.7942   -3.0000    0.0000 C   0  0
   -9.0933   -3.7501    0.0000 C   0  0  2  0  0  0
   -9.0565   -2.2505    0.0000 C   0  0
   -9.0933   -5.2501    0.0000 C   0  0
   -7.7942   -6.0000    0.0000 C   0  0
   -6.4952   -5.2500    0.0000 C   0  0  1  0  0  0
   -6.4952   -6.7500    0.0000 C   0  0
   -5.1961   -6.0000    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0  1  0  0  0
   -3.0311   -4.2500    0.0000 C   0  0
  -10.3567   -4.5216    0.0000 C   0  0
  -11.6557   -3.7715    0.0000 O   0  0
  -10.3574   -6.0216    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10  2  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15  8  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  1
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 20  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 13  1  0
 30 19  1  0
 30 31  1  1
 22 32  1  0
 32 33  1  0
 32 34  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23491

> <plate>
PLATE 001

> <well>
E4

> <supplier_cmpd_name>
Enoxolone

> <ctcr_id>
2151

> <supplier_cmpd_id>
T0036

> <smiles>
CC1(C)[C@@H](O)CC[C@@]2(C)C1CC[C@]3(C)C2C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(O)=O

> <pd_targets>
{PYGM,HSD11B1,LMNA,FFP,MAPT,CES2,PTPN1,ALD,PTPN11,AKR1B10,CYP3A4,HSD11B2,CES1,PTPN6,PRKCH,SLCO1B3,ALOX5,SLCO1B1,GLO1}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Other cytosolic protein",Transporter,Transferase,Protease,Oxidoreductase,Hydrolase,Phosphatase,"Cytochrome P450",Kinase,"Electrochemical transporter",Lyase,"Cysteine p
rotease","Protein Phosphatase","Cytochrome P450 family 3","Protein Kinase","SLC superfamily of solute carriers","Cysteine protease CA clan","Tyrosine protein phosphatase","Cytochrome P450 family 3A","
AGC protein kinase group","SLC21/SLCO family of organic anion transporting polypeptides","Cysteine protease C1A family","Cytochrome P450 3A4","AGC protein kinase PKC family","AGC protein kinase PKC et
a subfamily"}

> <pathway_chembl>
{Enzymes,Transporters,"1.-.-.- Oxidoreductases",Phosphatases,"Cytochrome P450",Hydrolases,"Kinases (EC 2.7.x.x)","SLC superfamily of solute carriers","Eicosanoid turnover","Protein tyrosine phosphatas
es non-receptor type (PTPN)","CYP3 family","AGC: Containing PKA",PKG,"PKC families","SLCO family of organic anion transporting polypeptides",Lipoxygenases,"Protein kinase C (PKC) family","Eta subfamil
y"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Neuronal System","Gene expression (Transcription)","Immune System","Signal Transduction","Metabolism of carbohydrates","Metabolism of lipids",Mitotic,"Transmission across Che
mical Synapses","Biological oxidations","RNA Polymerase II Transcription","Innate Immune System","Metabolism of vitamins and cofactors","Cytokine Signaling in Immune system","Signaling by GPCR","The c
itric acid (TCA) cycle and respiratory electron transport","Glycogen metabolism","Metabolism of steroids","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Phase I - Functio
nalization of compounds","Generic Transcription Pathway","Toll-like Receptor Cascades","Metabolism of fat-soluble vitamins","Biosynthesis of specialized proresolving mediators (SPMs)","Interferon Sign
aling","GPCR downstream signalling","Pyruvate metabolism and Citric Acid (TCA) cycle","Glycogen breakdown (glycogenolysis)","Metabolism of steroid hormones","Mitotic Metaphase and Anaphase","Activatio
n of NMDA receptors and postsynaptic events","Transcriptional Regulation by MECP2","Toll Like Receptor 4 (TLR4) Cascade","Retinoid metabolism and transport","Biosynthesis of DHA-derived SPMs","Interfe
ron alpha/beta signaling","G alpha (z) signalling events","Bile acid and bile salt metabolism","Biosynthesis of DPA-derived SPMs","Pyruvate metabolism","Glucocorticoid biosynthesis","Mitotic Anaphase"
,"Post NMDA receptor activation events","MECP2 regulates neuronal receptors and channels","MyD88-independent TLR4 cascade","Biosynthesis of maresins","Regulation of IFNA signaling","Recycling of bile 
acids and salts","Biosynthesis of DPAn-3 SPMs","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","TRIF(TICAM1)-mediated TLR4 signaling","Biosynthesis of maresin-like SPMs","
Biosynthesis of DPAn-3-derived 13-series resolvins","Initiation of Nuclear Envelope (NE) Reformation","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon"}

> <broad_targets>
{HSD11B1}

> <broad_moa>
{"gap junction modulator"}

> <synonyms>
{Glycyrrhetin,"Uralenic acid",Arthrodont,Spectrum_000254,Spectrum000254,Spectrum-000254,"Spectrum 000254",SpecPlus_000869,SpecPlus000869,SpecPlus-000869,"SpecPlus 000869",Spectrum2_000464,Spectrum2000
464,Spectrum2-000464,"Spectrum2 000464",Spectr,1500990,ENOXOLONE}

> <pdid>
PD001522

> <targets>
{}

> <classes>
{antitussive,antiinflammatory,antibacterial}

> <pubchem_cids>
{5702287}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 29 32  0  0  1  0            999 V2000
    5.1422   -5.3703    0.0000 C   0  0
    4.1252   -6.4729    0.0000 C   0  0
    4.5720   -7.9048    0.0000 O   0  0
    2.6611   -6.1428    0.0000 O   0  0
    2.2141   -4.7101    0.0000 C   0  0
    0.7500   -4.3800    0.0000 C   0  0
   -0.2670   -5.4825    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
   -0.6870   -2.7320    0.0000 O   0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.8141   -2.0807    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 16  1  0
 22 23  1  6
 22 24  1  0
 24 13  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28  8  1  0
 28 12  1  0
 28 29  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23492

> <plate>
PLATE 001

> <well>
E5

> <supplier_cmpd_name>
Cortisone acetate

> <ctcr_id>
4605

> <supplier_cmpd_id>
T0034

> <smiles>
CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3C(=O)C[C@]12C

> <pd_targets>
{CHRM1,BLM,FNTA,FNTB,NR3C1}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Transcription factor","Family A G protein-coupled receptor",Transferase,"Nuclear receptor","Small molecule receptor (family A GPCR)","Nuclear hormone receptor subfamily 3"
,"Monoamine receptor","Nuclear hormone receptor subfamily 3 group C","Acetylcholine receptor","Nuclear hormone receptor subfamily 3 group C member 1"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Nuclear hormone receptors","Acetylcholine receptors (muscarinic)","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Signal Transduction","DNA Repair","Gene expression (Transcription)","Signaling by GPCR","DNA Double-Strand Break Repair","RNA Polymerase II Transcription","GPCR ligand binding","Homology Directed Re
pair","Generic Transcription Pathway","Class A/1 (Rhodopsin-like receptors)","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","FOXO-mediated transcription","Amine ligand-b
inding receptors","HDR through Homologous Recombination (HRR)","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Muscarinic acetylcholine receptors","Homologous DNA Pai
ring and Strand Exchange","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{NR3C1}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{"Cortisone (acetate)",Spectrum_000846,Spectrum000846,Spectrum-000846,"Spectrum 000846",Spectrum2_001136,Spectrum2001136,Spectrum2-001136,"Spectrum2 001136",Spectrum3_000364,Spectrum3000364,Spectrum3-
000364,"Spectrum3 000364",Spectrum4_000300,Spectrum4000300,Spectrum4-000300,"Spectrum4 000300",Spectrum5_000789,Spectrum5000789,Spectrum5-000789,"Spectrum5 000789",BSPBio_002087,BSPBio002087,BSPBio-00
2087,"BSPBio 002087",KBioGR_000860,KBioGR000860,KBioGR-000860,"KBioGR 000860",KBioSS_001326,KBioSS001326,KBioSS-001326,"KBioSS 001326",DivK1c_000006,DivK1c000006,DivK1c-000006,"DivK1c 000006",SPECTRUM
1500207,SPBio_001031,SPBio001031,SPBio-001031,"SPBio 001031",SCHEMBL10301195,HMS500A08,KBio1_000006,KBio1000006,KBio1-000006,"KBio1 000006",KBio2,1500207,"CORTISONE ACETATE"}

> <pdid>
PD002406

> <targets>
{}

> <classes>
{glucocorticoid}

> <pubchem_cids>
{5702028}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 10  9  0  0  1  0            999 V2000
    0.0007    0.0004    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0  1  0  0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0  2  0  0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0  1  0  0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  6
  5  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23493

> <plate>
PLATE 001

> <well>
E6

> <supplier_cmpd_name>
DL-Xylose

> <ctcr_id>
6136

> <supplier_cmpd_id>
T0032

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

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{88673-EP2275417A2,88673EP2275417A2,88673-EP2284162A2,88673EP2284162A2,88673-EP2284163A2,88673EP2284163A2,88673-EP2301533A1,88673EP2301533A1,88673-EP2301919A1,88673EP2301919A1,88673-EP2305825A1,88673E
P2305825A1,DL-Xylose,DLXylose,aldehydo-D-xylose,aldehydoDxylose,(D)-XYLOSE,(D)XYLOSE,"(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal","(2R,3S,4R)2,3,4,5tetrahydroxypentanal",(+)-Xylose,(+)Xylose,D-xylo-pento
se,Dxylopentose,"Xylose (VAN)",41247-05-6,41247056,"FEMA N",T4786,T4882,T2S0461,T0032,1300048,D-(-)-Ribose,DL-Arabinose,D-Arabinose,XYLOSE}

> <pdid>
PD144372

> <targets>
{}

> <classes>
{"diagnostic aid"}

> <pubchem_cids>
{644160}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 10  7  0  0  0  0            999 V2000
   10.2000    1.1254    0.0000 H   0  3
    7.7000    1.1254    0.0000 Cl  0  5
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 N   0  3
    1.3000    2.2500    0.0000 C   0  0
    0.0011    1.5002    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 O   0  5
    5.1992    0.0004    0.0000 O   0  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
M  CHG  4   1   1   2  -1   4   1   9  -1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23494

> <plate>
PLATE 001

> <well>
E7

> <supplier_cmpd_name>
Betaine hydrochloride

> <ctcr_id>
2145

> <supplier_cmpd_id>
T0019

> <smiles>
[H+].[Cl-].C[N+](C)(C)CC([O-])=O

> <pd_targets>
{TSHR,AMPC,ALDH1A1,LMNA,BHMT,BHMT2}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Other nuclear protein","Family A G protein-coupled receptor",Hydrolase,Oxidoreductase,Transferase,"Peptide receptor (family A GPCR)","Glycohormone receptor"}

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

> <pathway_reactome>
{Disease,Metabolism,"Cell Cycle","Infectious disease","Biological oxidations",Mitotic,"Leishmania infection","Phase I - Functionalization of compounds","M Phase","Leishmania parasite growth and surviv
al","Ethanol oxidation","Mitotic Metaphase and Anaphase","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","ADORA2B mediated anti-inflammatory cytokines productio
n","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Betaine hydrochloride",590-46-5,590465,"590 46 5","Betaine chloride",Pluchine,Acinorm,Acipepsol,Acidin,"Aciventral forte","Lycine hydrochloride",Acidogeno,Achylin,Acidol,"Betaine HCl",Cystadane,ACID
INE,Acidol-Pepsin,AcidolPepsin,1503007,"BETAINE HYDROCHLORIDE"}

> <pdid>
PD009238

> <targets>
{}

> <classes>
{hepatoprotectant,hypolipaemic,antiarteriosclerotic}

> <pubchem_cids>
{11545,521862,5702209}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  7  6  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 S   0  0
    3.9000    2.2500    0.0000 O   0  0
    5.1992    0.0004    0.0000 O   0  0
    5.1989    1.5002    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  4  7  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23495

> <plate>
PLATE 001

> <well>
E8

> <supplier_cmpd_name>
Taurine

> <ctcr_id>
4280

> <supplier_cmpd_id>
T0022

> <smiles>
NCC[S](O)(=O)=O

> <pd_targets>
{LMNA,BLM,GLRA1,GRIN2B,GLRA2,GLRA3,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,GABBR1}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Ion channel","Membrane receptor",Protease,"Ligand-gated ion channel","Family C G protein-coupled receptor","Cysteine protease","Glycine receptor","Ionotropic glutamate
 receptor","GABA-A receptor","Small molecule receptor (family C GPCR)","Cysteine protease CA clan","NMDA receptor","Neurotransmitter receptor (family C GPCR)","Cysteine protease C1A family","GABA-B re
ceptor"}

> <pathway_chembl>
{"Ion channels",Receptors,"Ligand-gated ion channels","G protein-coupled receptors","Glycine receptors","Ionotropic glutamate receptors","GABA<sub>B</sub> receptors"}

> <pathway_reactome>
{"Cell Cycle","DNA Repair","Neuronal System",Mitotic,"DNA Double-Strand Break Repair","Transmission across Chemical Synapses","M Phase","Homology Directed Repair","Neurotransmitter receptors and posts
ynaptic signal transmission","Mitotic Metaphase and Anaphase","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Activation of NMDA receptors and postsynaptic events","GABA
 receptor activation","Mitotic Anaphase","HDR through Homologous Recombination (HRR)","Post NMDA receptor activation events","GABA B receptor activation","Nuclear Envelope (NE) Reassembly","Homologous
 DNA Pairing and Strand Exchange","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Activation of GABAB receptors","Initiation of Nuclear Envelope (NE) Reformation","
Presynaptic phase of homologous DNA pairing and strand exchange","Ras activation upon Ca2+ influx through NMDA receptor","Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits"}

> <broad_targets>
{}

> <broad_moa>
{antioxidant}

> <synonyms>
{"taurine zwitterion","aminoetylsulphonic acid","ethylaminesulphonic acid",2-ammonioethanesulfonate,2ammonioethanesulfonate,2-azaniumylethane-1-sulfonate,2azaniumylethane1sulfonate,CHEBI:507393,SBB061
255,AKOS025117017,ST51047292,taurine,"2-aminoethanesulfonic acid","2aminoethanesulfonic acid",107-35-7,107357,L-Taurine,LTaurine,Ethanesulfoni,T0022,1505463,Taurine,TAURINE}

> <pdid>
PD000392

> <targets>
{Autophagy,Endogenous Metabolite}

> <classes>
{GABA agonist,neuroprotectant,inhibitory neurotransmitter,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{4068592,1123}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 95 96  0  0  0  0            999 V2000
    2.2847   -3.9278    0.0000 C   0  0
    1.3812   -5.1252    0.0000 N   0  3
   -0.1084   -4.9423    0.0000 C   0  0
   -1.0136   -6.1384    0.0000 C   0  0
   -0.4303   -7.5204    0.0000 O   0  0
   -2.5020   -5.9526    0.0000 C   0  0
   -3.4072   -7.1487    0.0000 O   0  0
   -3.0853   -4.5706    0.0000 C   0  0
   -4.5742   -4.3816    0.0000 C   0  0
   -5.4826   -5.5753    0.0000 O   0  0
   -2.1802   -3.3745    0.0000 O   0  0
   -0.6917   -3.5604    0.0000 C   0  0
    0.2115   -2.3617    0.0000 O   0  0
   -0.3741   -0.9798    0.0000 C   0  0
   -1.8276   -0.6646    0.0000 C   0  0
   -1.9605    0.8295    0.0000 O   0  0
   -0.5805    1.4175    0.0000 C   0  0
   -0.2452    2.8796    0.0000 C   0  0
    0.4052    0.2869    0.0000 C   0  0
    1.2409   -0.9587    0.0000 O   0  0
    1.0191    1.6422    0.0000 C   0  0
    2.5093    1.8132    0.0000 O   0  0
   -2.9513   -1.6555    0.0000 O   0  0
   -4.3741   -1.1778    0.0000 C   0  0
   -4.6748    0.2918    0.0000 C   0  0
   -3.5525    1.2869    0.0000 O   0  0
   -6.0978    0.7663    0.0000 C   0  0
   -6.3984    2.2358    0.0000 O   0  0
   -7.2202   -0.2289    0.0000 C   0  0
   -8.6449    0.2429    0.0000 N   0  0
   -9.7665   -0.7543    0.0000 C   0  0
   -9.4634   -2.2234    0.0000 N   0  0
  -11.1905   -0.2828    0.0000 N   0  3
   -6.9196   -1.6984    0.0000 C   0  0
   -8.0420   -2.6935    0.0000 O   0  0
   -5.4966   -2.1729    0.0000 C   0  0
   -5.1929   -3.6427    0.0000 N   0  0
   -6.3132   -4.6413    0.0000 C   0  0
   -7.7373   -4.1702    0.0000 N   0  0
   -6.0097   -6.1103    0.0000 N   0  3
   18.5747   -3.9278    0.0000 C   0  0
   17.6712   -5.1252    0.0000 N   0  3
   16.1816   -4.9423    0.0000 C   0  0
   15.2764   -6.1384    0.0000 C   0  0
   15.8597   -7.5204    0.0000 O   0  0
   13.7879   -5.9526    0.0000 C   0  0
   12.8828   -7.1487    0.0000 O   0  0
   13.2047   -4.5706    0.0000 C   0  0
   11.7158   -4.3816    0.0000 C   0  0
   10.8074   -5.5753    0.0000 O   0  0
   14.1098   -3.3745    0.0000 O   0  0
   15.5983   -3.5604    0.0000 C   0  0
   16.5015   -2.3617    0.0000 O   0  0
   15.9159   -0.9798    0.0000 C   0  0
   14.4624   -0.6646    0.0000 C   0  0
   14.3295    0.8295    0.0000 O   0  0
   15.7094    1.4175    0.0000 C   0  0
   16.0448    2.8796    0.0000 C   0  0
   16.6952    0.2869    0.0000 C   0  0
   17.5309   -0.9587    0.0000 O   0  0
   17.3090    1.6422    0.0000 C   0  0
   18.7993    1.8132    0.0000 O   0  0
   13.3386   -1.6555    0.0000 O   0  0
   11.9159   -1.1778    0.0000 C   0  0
   11.6152    0.2918    0.0000 C   0  0
   12.7375    1.2869    0.0000 O   0  0
   10.1922    0.7663    0.0000 C   0  0
    9.8916    2.2358    0.0000 O   0  0
    9.0698   -0.2289    0.0000 C   0  0
    7.6450    0.2429    0.0000 N   0  0
    6.5235   -0.7543    0.0000 C   0  0
    6.8266   -2.2234    0.0000 N   0  0
    5.0995   -0.2828    0.0000 N   0  3
    9.3704   -1.6984    0.0000 C   0  0
    8.2480   -2.6935    0.0000 O   0  0
   10.7934   -2.1729    0.0000 C   0  0
   11.0971   -3.6427    0.0000 N   0  0
    9.9768   -4.6413    0.0000 C   0  0
    8.5527   -4.1702    0.0000 N   0  0
   10.2803   -6.1103    0.0000 N   0  3
   22.6887   -0.5740    0.0000 O   0  5
   22.6887   -2.0740    0.0000 S   0  0
   22.6887   -3.5740    0.0000 O   0  5
   21.3894   -2.8236    0.0000 O   0  0
   23.9880   -2.8236    0.0000 O   0  0
   27.7887   -0.5740    0.0000 O   0  5
   27.7887   -2.0740    0.0000 S   0  0
   27.7887   -3.5740    0.0000 O   0  5
   26.4894   -2.8236    0.0000 O   0  0
   29.0879   -2.8236    0.0000 O   0  0
   32.8886   -0.5740    0.0000 O   0  5
   32.8886   -2.0740    0.0000 S   0  0
   32.8886   -3.5740    0.0000 O   0  5
   31.5894   -2.8236    0.0000 O   0  0
   34.1879   -2.8236    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12  3  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 14  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 15 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 29 34  1  0
 34 35  1  0
 34 36  1  0
 36 24  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 48 51  1  0
 51 52  1  0
 52 43  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 57 59  1  0
 59 54  1  0
 59 60  1  0
 59 61  1  0
 61 62  2  0
 55 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 65 67  1  0
 67 68  1  0
 67 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 71 73  2  0
 69 74  1  0
 74 75  1  0
 74 76  1  0
 76 64  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 78 80  2  0
 81 82  1  0
 82 83  1  0
 82 84  2  0
 82 85  2  0
 86 87  1  0
 87 88  1  0
 87 89  2  0
 87 90  2  0
 91 92  1  0
 92 93  1  0
 92 94  2  0
 92 95  2  0
M  CHG  8   2   1  33   1  40   1  42   1  73   1  80   1  81  -1  83  -1
M  CHG  4  86  -1  88  -1  91  -1  93  -1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23496

> <plate>
PLATE 001

> <well>
E9

> <supplier_cmpd_name>
Streptomycin sulfate

> <ctcr_id>
2495

> <supplier_cmpd_id>
T0060

> <smiles>
C[NH2+]C1C(O)C(O)C(CO)OC1OC2C(OC(C)C2(O)C=O)OC3C(O)C(O)C(NC(N)=[NH2+])C(O)C3NC(N)=[NH2+].C[NH2+]C4C(O)C(O)C(CO)OC4OC5C(OC(C)C5(O)C=O)OC6C(O)C(O)C(NC(N)=[NH2+])C(O)C6NC(N)=[NH2+].[O-][S]([O-])(=O)=O.[O
-][S]([O-])(=O)=O.[O-][S]([O-])(=O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Streptomycin sulfate",3810-74-0,3810740,CHEMBL4575480,S2572}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{44134949,520882}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  8  8  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  2  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23497

> <plate>
PLATE 001

> <well>
E10

> <supplier_cmpd_name>
Uracil

> <ctcr_id>
10947

> <supplier_cmpd_id>
T0069

> <smiles>
O=c1[nH]ccc(=O)[nH]1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{2-Hydroxy-4(3H)-pyrimidinone,2Hydroxy4(3H)pyrimidinone,"SQ 6201","SQ 7726","SQ 8493","1,2,3,4-tetrahydropyrimidine-2,4-dione","1,2,3,4tetrahydropyrimidine2,4dione","BMS 205603-01","BMS 20560301",AI3-
25470,AI325470,UNII-56HH86ZVCT,UNII56HH86ZVCT,"NSC 3970",MFCD00006016,"2,4-Pyrimidinediol (9CI)","2,4Pyrimidinediol (9CI)",Uracil-5-d,Uracil5d,2-Hydroxy-4(1H)-pyrimidinone,2Hydroxy4(1H)pyrimidinone,CH
EBI:17568,py,T1310,T0069,Deracil,Uracil}

> <pdid>
PD001670

> <targets>
{RNA,Endogenous Metabolite}

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

> <pubchem_cids>
{1174}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 32 34  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1984    1.4977    0.0000 C   0  0
   -6.4971    0.7454    0.0000 N   0  0
   -7.7984    1.4932    0.0000 C   0  0
   -9.0975    0.7432    0.0000 C   0  0
  -10.3966    1.4932    0.0000 C   0  0
  -10.3966    2.9932    0.0000 C   0  0
   -9.0976    3.7432    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
  -11.6948    3.7462    0.0000 C   0  0
  -12.9952    2.9984    0.0000 O   0  0
  -11.6927    5.2470    0.0000 N   0  0
  -12.9910    6.0001    0.0000 C   0  0  1  0  0  0
  -12.9889    7.5009    0.0000 C   0  0
  -14.2871    8.2539    0.0000 C   0  0
  -14.2850    9.7548    0.0000 C   0  0
  -12.9847   10.5025    0.0000 O   0  0
  -15.5825   10.5074    0.0000 O   0  0
  -14.2936    5.2546    0.0000 C   0  0
  -14.2987    3.7546    0.0000 O   0  0
  -15.5902    6.0086    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  2  0
 17 19  1  0
 20 19  1  6
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 20 26  1  0
 26 27  1  0
 26 28  2  0
  8 29  2  0
 29 30  1  0
 30 31  2  0
 31  6  1  0
 31 32  1  0
 32  2  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23498

> <plate>
PLATE 001

> <well>
E11

> <supplier_cmpd_name>
Folic acid

> <ctcr_id>
1200

> <supplier_cmpd_id>
T0062

> <smiles>
NC1=NC(=O)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2N1

> <pd_targets>
{GAA,TSHR,DFRA17,KDM4E,ALDH1A1,ALD,POLB,KMT2A,MEN1,HSD17B10,HPGD,TDP1,SLCO1A3,TYMS,FOLR3,FOLR2,GLA}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Epigenetic regulator",Transporter,Hydrolase,"Family A G protein-coupled receptor",Oxidoreductase,Eraser,Reader,"Electrochemical transporter",Transferase,"Peptide receptor 
(family A GPCR)","Lysine demethylase",Bromodomain,"SLC superfamily of solute carriers","Glycohormone receptor","Jumonji domain-containing","SLC21/SLCO family of organic anion transporting polypeptides
"}

> <pathway_chembl>
{Enzymes,Receptors,"3.2.1.- Glycosidases","G protein-coupled receptors","Chromatin modifying enzymes","Eicosanoid turnover","2.1.1.- Methyltransferases","Glycoprotein hormone receptors","1.14.11.- His
tone demethylases","Prostaglandin synthases"}

> <pathway_reactome>
{Disease,Metabolism,"DNA Repair","Cell Cycle","Immune System","Diseases of metabolism","Infectious disease","Biological oxidations","Base Excision Repair","Metabolism of amino acids and derivatives","
Metabolism of lipids","DNA Double-Strand Break Repair",Mitotic,"Innate Immune System","Metabolism of vitamins and cofactors","Diseases of carbohydrate metabolism","Leishmania infection","Phase I - Fun
ctionalization of compounds","Resolution of Abasic Sites (AP sites)","Branched-chain amino acid catabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Nonhomologous End-Joining (NHEJ
)","Mitotic G1 phase and G1/S transition","Neutrophil degranulation","Metabolism of water-soluble vitamins and cofactors","Sphingolipid metabolism","Glycogen storage diseases","Leishmania parasite gro
wth and survival","Ethanol oxidation","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Biosynthesis of DHA-derived SPMs","G1/S Transition","Metabolism of folate and pter
ines","Glycosphingolipid metabolism","Glycogen storage disease type II (GAA)","Anti-inflammatory response favouring Leishmania parasite infection","PCNA-Dependent Long Patch Base Excision Repair","Bio
synthesis of D-series resolvins","G1/S-Specific Transcription","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{FOLR2,FOLR3,SLC19A1,SLC46A1}

> <broad_moa>
{"folate receptor ligand"}

> <synonyms>
{Prestw-627,Prestw627,"Folic acid","FOLIC ACID",SAM002264616,T0062,1502020,CPD000471860}

> <pdid>
PD001427

> <targets>
{DNA/RNA Synthesis,Endogenous Metabolite}

> <classes>
{hematopoietic vitamin,Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
{6037}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  9  8  0  0  1  0            999 V2000
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0  1  0  0  0
    2.6000   -1.5000    0.0000 N   0  0
    3.9000    0.7500    0.0000 C   0  0  2  0  0  0
    5.2000    0.0000    0.0000 C   0  0
    6.4992    0.7496    0.0000 C   0  0
    3.9000    2.2500    0.0000 C   0  0
    1.3000    2.2500    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  1
  1  9  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23499

> <plate>
PLATE 001

> <well>
F2

> <supplier_cmpd_name>
isoleucine

> <ctcr_id>
10948

> <supplier_cmpd_id>
T0063

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

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{l-isoleucine,lisoleucine,Isoleucine,73-32-5,73325,"(2S,3S)-2-Amino-3-methylpentanoic acid","(2S,3S)2Amino3methylpentanoic acid",(S)-Isoleucine,(S)Isoleucine,H-Ile-OH,HIleOH,"(S,S)-Isoleucine","(S,S)I
soleucine","2S,3S-Isoleucine","2S,3SIsoleucine",L-(+)-Isoleucine,L(+)Isoleucine,"2-Amino-3-methylvaleric acid","2Amino3methylvaleric acid",erythro-L-Isoleucine,erythroLIsoleucine,L-Ile,LIle,"alpha-Ami
no-beta-methylvaleric ac","alphaAminobetamethylvaleric ac",T0063,isoleucine}

> <pdid>
PD008458

> <targets>
{"Amino Acids and Derivatives"}

> <classes>
{Others}

> <pubchem_cids>
{6306}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 10 11  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  6  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23500

> <plate>
PLATE 001

> <well>
F3

> <supplier_cmpd_name>
Adenine

> <ctcr_id>
11561

> <supplier_cmpd_id>
T0064

> <smiles>
Nc1ncnc2c1[nH]cn2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{ACACB,ACP1,APRT,MTAP,PECR,SRPK2}

> <broad_moa>
{"protein synthesis stimulant"}

> <synonyms>
{adenine,73-24-5,73245,1H-Purin-6-amine,1HPurin6amine,6-Aminopurine,6Aminopurine,9H-Purin-6-amine,9HPurin6amine,7H-Purin-6-amine,7HPurin6amine,"Vitamin B4",Adenin,Adeninimine,Leuco-4,Leuco4,6-Amino-1H
-purine,6Amino1Hpurine,6-Amino-3H-purine,6Amino3Hpurine,6-Amino-7H-purine,6Amino7Hpurine,6-Amino-9H-purine,6Amino9Hpurine,"1,6-Dihydro-6-iminopurine","1,6Dihydro6iminopurine",3,6-Dihydro-6-iminopurine
,6Dihydro6iminopurine,T0064,Adenine}

> <pdid>

> <targets>
{"Adenine phosphoribosyltransferase"}

> <classes>
{Neuroscience}

> <pubchem_cids>
{190}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8926   -3.7566    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11  5  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23501

> <plate>
PLATE 001

> <well>
F4

> <supplier_cmpd_name>
Acetaminophen

> <ctcr_id>
2187

> <supplier_cmpd_id>
T0065

> <smiles>
CC(=O)Nc1ccc(O)cc1

> <pd_targets>
{CA13,ALOX5AP,CA2,ALDH1A1,PTGS2,CA1,CA12,CA3,MAPT,CA9,CYP1A1,ALOX15,CA15,KMT2A,MEN1,CA7,MB,TSHR,CYP3A4,CA14,CA4,PTGS1,TRPV1,FAAH,PTGES3}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Epigenetic regulator","Unclassified protein","Membrane receptor","Ion channel",Lyase,Oxidoreductase,"Cytochrome P450",Reader,"Family A G protein-coupled receptor","V
oltage-gated ion channel",Hydrolase,"Cytochrome P450 family 1",Bromodomain,"Peptide receptor (family A GPCR)","Cytochrome P450 family 3","Transient receptor potential channel","Cytochrome P450 family 
1A","Glycohormone receptor","Cytochrome P450 family 3A","Cytochrome P450 1A1","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Carbonic anhydrases","Eicosanoid turnover","Cytochrome P450","G protein-coupled receptors","Voltage-gated ion channels","Endocannabinoid turnover",Cyclooxygenase,"CY
P1 family",Lipoxygenases,"Glycoprotein hormone receptors","CYP3 family","Transient Receptor Potential channels","<i>N</i>-Acylethanolamine turnover","Prostaglandin synthases"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Immune System","Neuronal System","Cellular responses to external stimuli",Disease,"Reversible hydration of carbon dioxide","Metabolism of lipids","O2/CO2 ex
change in erythrocytes","Biological oxidations","Cytokine Signaling in Immune system","Transmission across Chemical Synapses","Cellular responses to stress","Intracellular oxygen transport","Infectiou
s disease","Ion channel transport","Fatty acid metabolism","Erythrocytes take up carbon dioxide and release oxygen","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving
 mediators (SPMs)","Signaling by Interleukins","Neurotransmitter receptors and postsynaptic signal transmission","Cellular response to hypoxia","Leishmania infection","Stimuli-sensing channels","Cellu
lar response to heat stress","Arachidonic acid metabolism","Ethanol oxidation","Biosynthesis of DPA-derived SPMs","Interleukin-12 family signaling","Activation of NMDA receptors and postsynaptic event
s","Regulation of gene expression by Hypoxia-inducible Factor","Cytochrome P450 - arranged by substrate type","Leishmania parasite growth and survival","Biosynthesis of DHA-derived SPMs","TRP channels
","HSF1-dependent transactivation","Synthesis of 5-eicosatetraenoic acids","Biosynthesis of DPAn-3 SPMs","Interleukin-12 signaling","Post NMDA receptor activation events",Xenobiotics,"Anti-inflammator
y response favouring Leishmania parasite infection","Biosynthesis of maresins","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Attenuation phase","Gene and protein expression by JAK-STAT sig
naling after Interleukin-12 stimulation","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived protectins and resolvins","ADORA2B mediated anti-inflammatory cytokines production","
Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{FAAH,PTGS1,PTGS2,TRPV1}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{acetaminophen,Paracetamol,4-Acetamidophenol,4Acetamidophenol,103-90-2,103902,N-(4-Hydroxyphenyl)acetamide,N(4Hydroxyphenyl)acetamide,Tylenol,APAP,Panadol,Acetaminofen,Datril,N-Acetyl-p-aminophenol,NA
cetylpaminophenol,p-Hydroxyacetanilide,pHydroxyacetanilide,4'-Hydroxyacetanilide,4'Hydroxyacetanilide,p-Acetamidophenol,pAcetamidophenol,Algotropyl,Lonarid,Naprinol,p-Acet,pAcet,T0065,1500101,Prestw-8
68,Acetaminophen,ACETAMINOPHEN}

> <pdid>
PD002492

> <targets>
{COX,Endogenous Metabolite,Histone Acetyltransferase}

> <classes>
{analgesic,antipyretic,Epigenetics,Immunology/Inflammation,Metabolic Enzyme/Protease}

> <pubchem_cids>
{1983}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 26 30  0  0  0  0            999 V2000
   10.0036    0.3134    0.0000 Cl  0  5
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  3
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    3.8971    0.7500    0.0000 C   0  0
    5.1962    1.5000    0.0000 C   0  0
    5.1961    3.0000    0.0000 C   0  0
    6.6219    3.4636    0.0000 O   0  0
    7.5036    2.2501    0.0000 C   0  0
    6.6219    1.0365    0.0000 O   0  0
    3.8971    3.7500    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.9095   -2.9665    0.0000 O   0  0
   -4.4013   -3.1233    0.0000 C   0  0
   -5.0114   -1.7530    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
  8 12  1  0
 12 13  2  0
 13  5  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16  4  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
 21 25  1  0
 25 17  1  0
 25 26  2  0
 26  3  1  0
M  CHG  2   1  -1   3   1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23502

> <plate>
PLATE 001

> <well>
F5

> <supplier_cmpd_name>
Sanguinarine chloride

> <ctcr_id>
10950

> <supplier_cmpd_id>
T0129

> <smiles>
[Cl-].C[n+]1c2c3cc4c(OCO4)cc3ccc2c2ccc3c(OCO3)c2c1

> <pd_targets>
{HSD17B10,BCL2L1,RGS17,NFKB1,KDM4E,USP2,HPGD,CYP3A4,CYP2C9,STAT6,CYP2C19,RORC,ALOX15,ALOX12,CYP2D6,LMNA,MAPT,HIF1A,ALDH1A1,CHRM1,THPO,TP53,PKM,MAPK1,LEF,GNAI1,RGS12,CYP1A2,CDC42,BAD,HTT,TSHR,RAC1,PYK,
ALD,FFP,NFO,NPSR1,GMNN,BLM,KMT2A,MEN1,PMP22,POLB,NFKB2,RELA,MTOR}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Unclassified protein","Other cytosolic protein","Epigenetic regulator","Transcription factor","Other nuclear protein","Membrane receptor",Oxidoreductase,"Other ion channel",Eras
er,Protease,"Cytochrome P450","Nuclear receptor","Family A G protein-coupled receptor",Kinase,Hydrolase,Transferase,Reader,"Miscellaneous ion channel","Lysine demethylase","Cysteine protease","Cytochr
ome P450 family 3","Cytochrome P450 family 2","Nuclear hormone receptor subfamily 1","Small molecule receptor (family A GPCR)","Protein Kinase","Metallo protease","Cytochrome P450 family 1","Peptide r
eceptor (family A GPCR)",Bromodomain,"Bcl-2 family","Jumonji domain-containing","Cysteine protease CA clan","Cytochrome P450 family 3A","Cytochrome P450 family 2C","Nuclear hormone receptor subfamily 
1 group F","Cytochrome P450 family 2D","Monoamine receptor","CMGC protein kinase group","Metallo protease MAE clan","Cytochrome P450 family 1A","Glycohormone receptor","Short peptide receptor (family 
A GPCR)","Atypical protein kinase group","Cysteine protease C19 family","Cytochrome P450 3A4","Cytochrome P450 2C9","Cytochrome P450 2C19","Nuclear hormone receptor subfamily 1 group F member 3","Cyto
chrome P450 2D6","Acetylcholine receptor","CMGC protein kinase MAPK family","Metallo protease M34 family","Cytochrome P450 1A1","Neuropeptide receptor","Cysteine protease C1A family","Atypical protein
 kinase PIKK family","CMGC protein kinase ERK1","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{"Other protein targets",Enzymes,Receptors,"B-cell lymphoma 2 (Bcl-2) protein family","Regulators of G protein Signaling (RGS) proteins","Chromatin modifying enzymes","Peptidases and proteinases","Eic
osanoid turnover","Cytochrome P450","Transcription factors","Nuclear hormone receptors","G protein-coupled receptors","2.7.1.40 Pyruvate kinases","Kinases (EC 2.7.x.x)","RZ family","1.14.11.- Histone 
demethylases","CA: Cysteine (C) Peptidases","Prostaglandin synthases","CYP3 family","CYP2 family: drug metabolising subset","STAT transcription factors","1F. Retinoic acid-related orphans",Lipoxygenas
es,"Acetylcholine receptors (muscarinic)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP1 family","R12 family","Glycoprotein hormone receptors","Neuropeptide S receptor","2.1.1.43 Histone methyl
transferases (HMTs)",Atypical,"C19: Ubiquitin-specific protease","Mitogen-activated protein kinases (MAP kinases)","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","ERK subfamily","FRAP
 subfamily"}

> <pathway_reactome>
{Metabolism,Disease,"Signal Transduction","Immune System","Gene expression (Transcription)","Cell Cycle","Neuronal System","Cellular responses to external stimuli",Hemostasis,"Programmed Cell Death","
Developmental Biology","DNA Repair","Metabolism of amino acids and derivatives","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by GPCR","Cytokine Signali
ng in Immune system","RNA Polymerase II Transcription","Metabolism of lipids","Biological oxidations","Innate Immune System",Mitotic,"Transmission across Chemical Synapses","Cellular responses to stre
ss","Platelet activation","signaling and aggregation","Cell Cycle Checkpoints","Metabolism of carbohydrates","Infectious disease",Apoptosis,"Nervous system development","DNA Double-Strand Break Repair
","Base Excision Repair","Branched-chain amino acid catabolism","FLT3 signaling in disease","GPCR downstream signalling","Signaling by Interleukins","Generic Transcription Pathway","Biosynthesis of sp
ecialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Cytosolic sensors of pathogen-associated DNA","M Phase","Neurotransmitter receptors and postsynaptic signal transmi
ssion","Cellular response to hypoxia","GPCR ligand binding","Platelet Aggregation (Plug Formation)","G1/S DNA Damage Checkpoints","Glucose metabolism","Toll-like Receptor Cascades","Uptake and actions
 of bacterial toxins","Leishmania infection","Intrinsic Pathway for Apoptosis","Axon guidance","Mitotic G1 phase and G1/S transition","Homology Directed Repair","EGR2 and SOX10-mediated initiation of 
Schwann cell myelination","Resolution of Abasic Sites (AP sites)","Signaling by FLT3 ITD and TKD mutants","G alpha (i) signalling events","Interleukin-1 family signaling","Transcriptional Regulation b
y TP53","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","STING mediated induction of host immune responses","Transcriptional regulation by RUNX3","Biosynthesis of DPA
-derived SPMs","Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic events","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Ethanol oxidation","C
lass A/1 (Rhodopsin-like receptors)","p53-Dependent G1/S DNA damage checkpoint",Glycolysis,"Toll Like Receptor 5 (TLR5) Cascade","Uptake and function of anthrax toxins","Parasite infection","Activatio
n of BH3-only proteins","Transcriptional Regulation by MECP2","Leishmania parasite growth and survival","Semaphorin interactions","G1/S Transition","HDR through Homologous Recombination (HRR) or Singl
e Strand Annealing (SSA)","Transcriptional regulation by RUNX1","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","STAT5 activation downstream of FLT3 ITD mutants","Interl
eukin-1 signaling","Regulation of TP53 Activity","Biosynthesis of D-series resolvins","Biosynthesis of maresins",Xenobiotics,"STAT6-mediated induction of chemokines","RUNX3 Regulates Immune Response a
nd Cell Migration","Biosynthesis of DPAn-3 SPMs","Mitotic Anaphase","Post NMDA receptor activation events","Amine ligand-binding receptors","p53-Dependent G1 DNA Damage Response","MyD88 cascade initia
ted on plasma membrane","Leishmania phagocytosis","Activation of BAD and translocation to mitochondria","Regulation of MECP2 expression and activity","Anti-inflammatory response favouring Leishmania p
arasite infection","Sema4D in semaphorin signaling","Activation of the pre-replicative complex","HDR through Homologous Recombination (HRR)","RUNX1 regulates genes involved in megakaryocyte differenti
ation and platelet function","PCNA-Dependent Long Patch Base Excision Repair","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Regulation of TP53 Expression and Degradation","Biosynthesis of maresin-like
 SPMs","CYP2E1 reactions","Biosynthesis of DPAn-3-derived protectins and resolvins","Biosynthesis of DPAn-3-derived maresins","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDAR
s","Muscarinic acetylcholine receptors","Stabilization of p53","MAP kinase activation","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","FCGR3A-mediated phagocytosis","ADORA2B mediat
ed anti-inflammatory cytokines production","Sema4D mediated inhibition of cell attachment and migration","Homologous DNA Pairing and Strand Exchange","Regulation of TP53 Degradation","Initiation of Nu
clear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin ligase COP1","MAPK targets/ Nuclear events mediated by MAP kinases","Presynaptic phase of homologous DNA pairing and strand exchan
ge","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CASP3}

> <broad_moa>
{"apoptosis stimulant"}

> <synonyms>
{"SANGUINARINE CHLORIDE",5578-73-4,5578734,"Sanguinarium Chloride","Sanguinarine chloride hydrate",Viadent,"Sanguinarine (chloride)","Sanguinarine hydrochloride",UNII-B8Z8J4400H,UNIIB8Z8J4400H,CHEMBL4
90129,"5578-73-4 (chloride)","5578734 (chloride)",B8Z8J4400H,Pseudocheleryt,T0129,"Sanguinarine chloride"}

> <pdid>
PD014367

> <targets>
{Egr-1,VEGFR}

> <classes>
{Angiogenesis,"JAK/STAT signaling","Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{68635}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 30 32  0  0  1  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.1882    2.6401    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0  1  0  0  0
   -5.0133   -0.4928    0.0000 N   0  0
   -6.2410    0.3691    0.0000 C   0  0
   -4.9986   -1.9927    0.0000 C   0  0
   -3.5675   -2.4422    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0  2  0  0  0
   -1.8266   -2.4149    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   10.2953   -3.5558    0.0000 O   0  0
   10.2927   -2.0558    0.0000 C   0  0
   11.5907   -1.3040    0.0000 O   0  0
    8.9914   -1.3081    0.0000 C   0  0
    8.9914    0.1919    0.0000 C   0  0
    7.6924    0.9419    0.0000 C   0  0
    6.3933    0.1919    0.0000 C   0  0
    6.3933   -1.3081    0.0000 C   0  0
    7.6924   -2.0581    0.0000 C   0  0
    7.6924   -3.5581    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 12 10  1  6
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 17 18  1  1
 17 19  1  0
 19  9  1  0
 19 20  2  0
 20  6  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 29 30  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23503

> <plate>
PLATE 001

> <well>
F6

> <supplier_cmpd_name>
Physostigmine Salicylate

> <ctcr_id>
5291

> <supplier_cmpd_id>
T0130

> <smiles>
CNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1.OC(=O)c4ccccc4O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AKOS026749799,"Physostigmine salicylate",57-64-7,57647,"Eserine salicylate",UNII-2046ZRO9VU,UNII2046ZRO9VU,"57-64-7 (salicylate)","57647 (salicylate)",MLS000028388,2046ZRO9VU,CHEBI:48883,SMR000058606
,"Isopto Eserine","Physostol salicylate",SR-01000075341,SR01000075341,Physostigmine,T0130,1500486,"Physostigmine Salicylate","PHYSOSTIGMINE SALICYLATE"}

> <pdid>

> <targets>
{}

> <classes>
{anticholinesterase,miotic,cholinergic}

> <pubchem_cids>
{5992,657348}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 35 36  0  0  1  0            999 V2000
    5.0987    4.5037    0.0000 Ca  0  2
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1984    1.4977    0.0000 C   0  0
   -6.4971    0.7455    0.0000 N   0  0
   -7.7984    1.4932    0.0000 C   0  0
   -9.0975    0.7432    0.0000 C   0  0
  -10.3965    1.4932    0.0000 C   0  0
  -10.3966    2.9932    0.0000 C   0  0
   -9.0976    3.7432    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
  -11.6948    3.7462    0.0000 C   0  0
  -12.9951    2.9985    0.0000 O   0  0
  -11.6927    5.2471    0.0000 N   0  0
  -12.9910    6.0001    0.0000 C   0  0  1  0  0  0
  -12.9889    7.5009    0.0000 C   0  0
  -14.2871    8.2540    0.0000 C   0  0
  -14.2850    9.7548    0.0000 C   0  0
  -12.9847   10.5026    0.0000 O   0  5
  -15.5825   10.5074    0.0000 O   0  0
  -14.2935    5.2546    0.0000 C   0  0
  -14.2987    3.7546    0.0000 O   0  5
  -15.5902    6.0087    0.0000 O   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -2.6012    3.0008    0.0000 C   0  0
   -3.9013    3.7490    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  2  0
 20 22  1  0
 23 22  1  6
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 23 29  1  0
 29 30  1  0
 29 31  2  0
 11 32  1  0
 32  7  1  0
 32 33  1  0
 33 34  2  0
  8 35  1  0
 35  3  1  0
M  CHG  3   1   2  27  -1  30  -1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23504

> <plate>
PLATE 001

> <well>
F7

> <supplier_cmpd_name>
Calcium folinate

> <ctcr_id>
2448

> <supplier_cmpd_id>
T0148

> <smiles>
[Ca++].NC1=NC(=O)C2=C(NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)N2C=O)N1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RESTW73,"calcium folinate",1492-18-8,1492188,AKOS015960758,T6431,T0148L,T0148,1500364,Prestw-738,"Calcium Levofolinate","Folinic Acid Calcium Salt Pentahydrate","Calcium folinate","LEUCOVORIN CALCIUM
","Folinic acid calcium salt"}

> <pdid>

> <targets>
{}

> <classes>
{antianemic,"antidote to folic acid antagonists"}

> <pubchem_cids>
{15150,78759347,443893}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 58 63  0  0  1  0            999 V2000
    2.2495    2.6548    0.0000 C   0  0
    3.6576    2.1380    0.0000 C   0  0
    4.8089    3.0995    0.0000 O   0  0
    3.9139    0.6592    0.0000 O   0  0
    2.7600   -0.3100    0.0000 C   0  0  1  0  0  0
    3.4900    0.9500    0.0000 C   0  0
    4.7600    0.2300    0.0000 O   0  0
    4.0400   -1.0400    0.0000 C   0  0  2  0  0  0
    4.0400   -2.4900    0.0000 C   0  0
    2.7600   -3.2200    0.0000 C   0  0  2  0  0  0
    2.7575   -4.7200    0.0000 O   0  0
    1.4900   -2.4900    0.0000 C   0  0  2  0  0  0
    1.4875   -3.9900    0.0000 C   0  0
    1.4900   -1.0400    0.0000 C   0  0  2  0  0  0
    0.2100   -0.3100    0.0000 C   0  0  2  0  0  0
    0.2081    1.1912    0.0000 O   0  0
    1.5064    1.9441    0.0000 C   0  0
    2.8067    1.1962    0.0000 O   0  0
    1.5045    3.4449    0.0000 C   0  0
    2.8011    4.1993    0.0000 C   0  0
    2.7961    5.6993    0.0000 C   0  0
    1.4946    6.4450    0.0000 C   0  0
    0.1980    5.6907    0.0000 C   0  0
    0.2030    4.1907    0.0000 C   0  0
   -1.0600   -1.0400    0.0000 C   0  0  1  0  0  0
   -1.0600    0.4600    0.0000 O   0  0
   -2.3300   -0.3100    0.0000 C   0  0
   -3.6100   -1.0400    0.0000 C   0  0  2  0  0  0
   -4.9097   -0.2889    0.0000 O   0  0
   -6.2103   -1.0379    0.0000 C   0  0
   -6.2111   -2.0379    0.0000 O   0  0
   -7.5097   -0.2869    0.0000 C   0  0  2  0  0  0
   -7.5086    1.2131    0.0000 O   0  0
   -8.8103   -1.0359    0.0000 C   0  0  1  0  0  0
   -8.8084   -2.5367    0.0000 N   0  0
   -7.5082   -3.2863    0.0000 C   0  0
   -6.6426   -2.7855    0.0000 O   0  0
   -7.5062   -4.7871    0.0000 O   0  0
   -6.2060   -5.5367    0.0000 C   0  0
   -6.2047   -6.5367    0.0000 C   0  0
   -4.9077   -4.7855    0.0000 C   0  0
   -4.9061   -6.2852    0.0000 C   0  0
  -10.1097   -0.2849    0.0000 C   0  0
  -11.4107   -1.0316    0.0000 C   0  0
  -12.7078   -0.2783    0.0000 C   0  0
  -12.7041    1.2217    0.0000 C   0  0
  -11.4032    1.9684    0.0000 C   0  0
  -10.1060    1.2152    0.0000 C   0  0
   -3.6100   -2.4900    0.0000 C   0  0
   -2.3300   -3.2200    0.0000 C   0  0
   -1.0600   -2.4900    0.0000 C   0  0  1  0  0  0
   -1.0600   -1.4900    0.0000 O   0  0
    0.2100   -3.2200    0.0000 C   0  0
    0.2075   -4.7200    0.0000 O   0  0
   -2.0200    0.2800    0.0000 C   0  0
   -0.9882    1.3687    0.0000 C   0  0
   -3.4648    0.6831    0.0000 C   0  0
   -4.9070   -3.2434    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  5  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  6
 14 12  1  6
 14  5  1  0
 14 15  1  0
 15 16  1  1
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 15 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  0
 28 29  1  1
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  1
 32 34  1  0
 34 35  1  1
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 39 42  1  0
 34 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 43  1  0
 28 49  1  0
 49 50  2  3
 50 51  1  0
 51 52  1  1
 51 53  1  0
 53 12  1  0
 53 54  2  0
 50 55  1  0
 55 25  1  0
 55 56  1  0
 55 57  1  0
 49 58  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23505

> <plate>
PLATE 001

> <well>
F8

> <supplier_cmpd_name>
Docetaxel trihydrate

> <ctcr_id>
4639

> <supplier_cmpd_id>
T0186

> <smiles>
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccccc6)C(=C([C@@H](O)C3=O)C5(C)C)C

> <pd_targets>
{MAPK1,FFP,FTL,KMT2A,MEN1,RORC,KIF11,EGFR,GHRHR,TUBA1A,TUBA1B,TUBA1C,TUBA3C,TUBA3E,TUBA4A,TUBB,TUBB1,TUBB2A,TUBB2B,TUBB3,TUBB4A,TUBB4B,TUBB6,TUBB8,NOD2,ABCB11,CYP3A4,TACR2,TUBB5,NR1I2}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Epigenetic regulator","Transcription factor","Other cytosolic protein","Membrane receptor","Structural protein",Transporter,Kinase,Transferase,Reader,"Nuclear receptor"
,"Family B G protein-coupled receptor","Primary active transporter","Cytochrome P450","Family A G protein-coupled receptor","Protein Kinase",Bromodomain,"Nuclear hormone receptor subfamily 1","Peptide
 receptor (family B GPCR)","ATP-binding cassette","Cytochrome P450 family 3","Peptide receptor (family A GPCR)","CMGC protein kinase group","Nuclear hormone receptor subfamily 1 group F","TK protein k
inase group","Glucagon-like receptor","ABCB subfamily","Cytochrome P450 family 3A","Short peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group I","CMGC protein kinase MAPK fam
ily","Nuclear hormone receptor subfamily 1 group F member 3","Tyrosine protein kinase EGFR family","Growth hormone-releasing hormone receptor","Cytochrome P450 3A4","Neurokinin receptor","Nuclear horm
one receptor subfamily 1 group I member 2","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets",Transporters,"Kinases (EC 2.7.x.x)","Nuclear hormone receptors",Kinesins,"Catalytic receptors","G protein-coupled receptors","ATP-binding cassette transporte
r family","Cytochrome P450",Tubulins,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","1F. Retinoic acid-related orphans","Receptor kinases","Glucagon receptor family","Pattern recognition receptors","
ABCB subfamily","CYP3 family","Tachykinin receptors","1I. Vitamin D receptor-like receptors","Mitogen-activated protein kinases (MAP kinases)","TK: Tyrosine kinase","NOD-like receptor family","ERK sub
family","Receptor tyrosine kinases (RTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{"Immune System","Vesicle-mediated transport","Gene expression (Transcription)","Signal Transduction",Disease,Metabolism,"Cell Cycle","Metabolism of proteins","Innate Immune System","Membrane Traffick
ing","RNA Polymerase II Transcription","Signaling by GPCR","Infectious disease","Metabolism of lipids",Mitotic,"Post-translational protein modification","Toll-like Receptor Cascades","trans-Golgi Netw
ork Vesicle Budding","Generic Transcription Pathway","Intra-Golgi and retrograde Golgi-to-ER traffic","GPCR downstream signalling","Leishmania infection","Metabolism of steroids","Biosynthesis of spec
ialized proresolving mediators (SPMs)","GPCR ligand binding","Mitotic G2-G2/M phases",SUMOylation,"Toll Like Receptor 5 (TLR5) Cascade","Golgi Associated Vesicle Biogenesis","Transcriptional regulatio
n by RUNX3","Golgi-to-ER retrograde transport","G alpha (q) signalling events","Leishmania parasite growth and survival","Bile acid and bile salt metabolism","Biosynthesis of DHA-derived SPMs","Class 
A/1 (Rhodopsin-like receptors)","G2/M Transition","SUMO E3 ligases SUMOylate target proteins","MyD88 cascade initiated on plasma membrane","RUNX3 Regulates Immune Response and Cell Migration","COPI-de
pendent Golgi-to-ER retrograde traffic","Gastrin-CREB signalling pathway via PKC and MAPK","Anti-inflammatory response favouring Leishmania parasite infection","Synthesis of bile acids and bile salts"
,"Biosynthesis of maresins","Peptide ligand-binding receptors","Centrosome maturation","SUMOylation of intracellular receptors","MAP kinase activation","EGFR Transactivation by Gastrin","ADORA2B media
ted anti-inflammatory cytokines production","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Biosynthesis of maresin-like SPMs","Tachykinin receptors bind tachykinins","Loss of 
proteins required for interphase microtubule organization from the centrosome","MAPK targets/ Nuclear events mediated by MAP kinases","activated TAK1 mediates p38 MAPK activation","Loss of Nlp from mi
totic centrosomes","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{BCL2,MAP2,MAP4,MAPT,NR1I2,TUBA1A,TUBA1B,TUBA1C,TUBA3C,TUBA3D,TUBA3E,TUBA4A,TUBB,TUBB1,TUBB2A,TUBB2B,TUBB3,TUBB4A,TUBB4B,TUBB6,TUBB8}

> <broad_moa>
{"tubulin polymerization inhibitor"}

> <synonyms>
{RESTW118,"Docetaxel (Taxotere)",SMR000059010,Docetaxel/,MLS000069455,MLS000759480,MLS001423968,SCHEMBL5553029,CHEMBL1510899,MolPort-006-823-826,MolPort006823826,HMS2051A12,HMS3715N15,"Docetaxel(Taxot
ere)/UK 427857",ABP000473,ABP000761,BBL102375,STL556176,ZINC95546207,A,T0186,T1034,SAM001246689,Prestw-1180,"Docetaxel trihydrate",Docetaxel,CPD000059010}

> <pdid>
PD003020

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{11970251}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    3.6547   -7.2645    0.0000 O   0  0
    2.1626   -7.4186    0.0000 C   0  0
    1.5505   -8.7881    0.0000 O   0  0
    1.2830   -6.2026    0.0000 C   0  0
    1.8954   -4.8324    0.0000 C   0  0
    1.0157   -3.6164    0.0000 C   0  0
    1.6281   -2.2462    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 S   0  0
   -0.7500   -1.0323    0.0000 S   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23506

> <plate>
PLATE 001

> <well>
F9

> <supplier_cmpd_name>
Thioctic acid

> <ctcr_id>
16178

> <supplier_cmpd_id>
T0200

> <smiles>
OC(=O)CCCCC1CCSS1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Thioctic acid","(±)-±-Lipoic acid","DL-±-Lipoic acid",HY-N0492,"±-Lipoic Acid","±-Lipoic Acid"}

> <pdid>
PD000794

> <targets>
{Apoptosis,Endogenous Metabolite,HIV,Mitochondrial Metabolism,NF-ºB}

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

> <pubchem_cids>
.

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 44 48  0  0  1  0            999 V2000
   11.6848   -5.2786    0.0000 C   0  0
   10.3832   -6.0241    0.0000 C   0  0  1  0  0  0
   10.3780   -7.5241    0.0000 C   0  0  1  0  0  0
    9.0764   -8.2697    0.0000 C   0  0  2  0  0  0
    7.7800   -7.5152    0.0000 C   0  0  2  0  0  0
    7.7850   -6.0152    0.0000 C   0  0  1  0  0  0
    9.0867   -5.2697    0.0000 O   0  0
    6.4863   -5.2629    0.0000 O   0  0
    5.1851   -6.0107    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0  2  0  0  0
    2.5847   -6.0040    0.0000 C   0  0  2  0  0  0
    1.2883   -5.2495    0.0000 C   0  0  1  0  0  0
    1.2935   -3.7495    0.0000 C   0  0  2  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    3.8915   -3.7585    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -5.1993   -3.0005    0.0000 C   0  0
   -6.4995   -3.7484    0.0000 C   0  0
   -7.7973   -2.9964    0.0000 C   0  0
   -7.7950   -1.4964    0.0000 C   0  0
   -6.4947   -0.7484    0.0000 C   0  0
   -9.0998   -3.7420    0.0000 O   0  0
  -10.3966   -2.9881    0.0000 C   0  0
   -6.4988   -5.2492    0.0000 O   0  0
   -5.1999   -5.9994    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -0.0030   -2.9951    0.0000 O   0  0
   -0.0133   -5.9950    0.0000 O   0  0
    2.5795   -7.5040    0.0000 O   0  0
    6.4784   -8.2608    0.0000 O   0  0
    9.0713   -9.7697    0.0000 O   0  0
   11.6745   -8.2786    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  6
  8  9  1  0
 10  9  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 14 16  1  6
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 20  1  0
 26 27  2  0
 27 17  1  0
 24 28  1  6
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 31 34  1  0
 34 35  1  0
 30 36  1  0
 36 37  1  0
 19 38  1  0
 13 39  1  1
 12 40  1  6
 11 41  1  1
  5 42  1  1
  4 43  1  1
  3 44  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23507

> <plate>
PLATE 001

> <well>
F10

> <supplier_cmpd_name>
Methyl hesperidin

> <ctcr_id>
10962

> <supplier_cmpd_id>
T0228

> <smiles>
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)Oc1cc(c2C(=O)C[C@H](Oc2c1)c1cc(c(cc1)OC)OC)O)O)O)O)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Methylhesperidin,Methyl-Hesperidin,MethylHesperidin,UNII-K324U7386B,UNIIK324U7386B,CHEBI:81056,K324U7386B,DSSTox_CID_841,DSSToxCID841,DSSTox-CID-841,"DSSTox CID 841",DSSTox_RID_75821,DSSToxRID75821,D
SSTox-RID-75821,"DSSTox RID 75821",DSSTox_GSID_20841,DSSToxGSID20841,DSSTox-GSID-20841,"DSSTox GSID 20841","CCRIS 4278",CAS-11013-97-1,CAS11013971,CHEMBL3184988,DTXSID7020841,HY-N0165,HYN0165,Tox21_20
2328,Tox21202328,Tox21-202328,"Tox21 202328",Tox21_302739,Tox21302739,Tox21-302739,"Tox21 302739",ZINC79216850,AKOS015,T0228,"Methyl hesperidin"}

> <pdid>
PD055218

> <targets>
{Akt,PKC}

> <classes>
{"Cytoskeletal Signaling","PI3K/Akt/mTOR signaling"}

> <pubchem_cids>
{5284419}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2946    3.7531    0.0000 S   0  0
   -1.3039    3.7494    0.0000 N   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -3.9073    5.2404    0.0000 O   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -2.6005    2.9949    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  5 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23508

> <plate>
PLATE 001

> <well>
F11

> <supplier_cmpd_name>
Vanitiolide

> <ctcr_id>
13106

> <supplier_cmpd_id>
T0243

> <smiles>
COc1cc(ccc1O)C(=S)N1CCOCC1

> <pd_targets>
{REP,ALDH1A1,FFP}

> <pathway_gtopdb>
{Enzyme,Transferase,Oxidoreductase}

> <pathway_chembl>
{"Other protein targets","Anti-infective targets","Viral protein targets","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{Disease,Metabolism,"Infectious disease","Biological oxidations","SARS-CoV Infections","Phase I - Functionalization of compounds","SARS-CoV-2 Infection","Ethanol oxidation","SARS-CoV-2 Genome Replicat
ion and Transcription","Replication of the SARS-CoV-2 genome"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{Vanitiolide,17692-71-6,17692716,Vanitiolid,Bildux,4-(Thiovanilloyl)morpholine,4(Thiovanilloyl)morpholine,UNII-26Y8H6WPAW,UNII26Y8H6WPAW,(4-Hydroxy-3-methoxy-phenyl)-morpholin-4-yl-methanethione,(4Hyd
roxy3methoxyphenyl)morpholin4ylmethanethione,"Morpholine, 4-(thiovanilloyl)-","Morpholine, 4(thiovanilloyl)",26Y8H6WPAW,CHEMBL1380480,4-(4-hydroxy-3-methoxyphenylthiocarbonyl)m,4(4hydroxy3methoxypheny
lthiocarbonyl)m,T0243}

> <pdid>
PD001176

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{72146}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 44 47  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0  1  0  0  0
    1.3092    5.2494    0.0000 C   0  0  2  0  0  0
    0.0127    6.0039    0.0000 O   0  0
    2.6108    5.9949    0.0000 C   0  0  1  0  0  0
    2.6160    7.4949    0.0000 O   0  0
    3.9072    5.2405    0.0000 C   0  0  2  0  0  0
    3.9020    3.7405    0.0000 O   0  0
    2.6004    2.9949    0.0000 C   0  0  2  0  0  0
    2.5984    1.4941    0.0000 C   0  0
    3.8959    0.7415    0.0000 O   0  0
    5.2080    5.9891    0.0000 O   0  0
    6.5072    5.2376    0.0000 C   0  0  1  0  0  0
    7.8084    5.9839    0.0000 C   0  0  2  0  0  0
    7.8127    7.4839    0.0000 O   0  0
    9.1053    5.2303    0.0000 C   0  0  1  0  0  0
   10.4065    5.9767    0.0000 O   0  0
    9.1011    3.7303    0.0000 C   0  0
   10.3981    2.9767    0.0000 O   0  0
    7.8000    2.9840    0.0000 O   0  0
    6.5031    3.7376    0.0000 C   0  0  2  0  0  0
    5.2028    2.9881    0.0000 C   0  0
    5.2008    1.4881    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0  1  0  0  0
   -2.6004   -2.9949    0.0000 C   0  0
   -3.9021   -3.7405    0.0000 C   0  0
   -5.1977   -2.9829    0.0000 C   0  0
   -5.1903   -1.4829    0.0000 O   0  0
   -3.9072   -5.2404    0.0000 C   0  0  1  0  0  0
   -5.2088   -5.9860    0.0000 O   0  0
   -2.6108   -5.9949    0.0000 C   0  0  2  0  0  0
   -2.6160   -7.4949    0.0000 O   0  0
   -1.3092   -5.2494    0.0000 C   0  0  1  0  0  0
   -0.0127   -6.0039    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  1
  6  5  1  1
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13  6  1  0
 13 14  1  6
 14 15  1  0
 11 16  1  1
 17 16  1  1
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 17  1  0
 25 26  1  6
 26 27  1  0
  4 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  1  6
 30 32  1  0
 32  2  1  0
 32 33  1  1
 34 33  1  6
 34 35  1  0
 35 36  2  3
 36 37  1  0
 37 38  1  0
 36 39  1  0
 39 40  1  6
 39 41  1  0
 41 42  1  1
 41 43  1  0
 43 34  1  0
 43 44  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23509

> <plate>
PLATE 001

> <well>
G2

> <supplier_cmpd_name>
Acarbose

> <ctcr_id>
1836

> <supplier_cmpd_id>
T0247

> <smiles>
C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]4C=C(CO)[C@@H](O)[C@H](O)[C@H]4O

> <pd_targets>
{IMA1,AMY2,SI,GAA,MGAM,MGAM2,CWH41,MAL12,AMY1A,ALDH1A1}

> <pathway_gtopdb>
{Enzyme,Hydrolase,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"3.2.1.- Glycosidases"}

> <pathway_reactome>
{"Digestion and absorption",Disease,Metabolism,Digestion,"Diseases of metabolism","Biological oxidations","Digestion of dietary carbohydrate","Diseases of carbohydrate metabolism","Phase I - Functiona
lization of compounds","Intestinal saccharidase deficiencies","Glycogen storage diseases","Ethanol oxidation","Glycogen storage disease type II (GAA)"}

> <broad_targets>
{AMY2A,MGAM}

> <broad_moa>
{"glucosidase inhibitor"}

> <synonyms>
{56180-94-0,56180940,Glucobay,Precose,Acarbosum,Prandase,CHEBI:2376,MFCD00869592,"BAY-g 5421","BAYg 5421",C25H43NO18,SMR000466376,SR-01000759407,SR01000759407,Acarbose/,Glucobay;,Prandase;,Precose;,"A
carbose,(S)","Precose (TN)","Acarbose (JAN/USAN/INN)",MLS000759506,MLS001,SAM001246733,1505172,CPD000466376,ACARBOSE}

> <pdid>
PD000582

> <targets>
{}

> <classes>
{antidiabetes,antiobesity,antihyperlipidaemia,"alpha-glucosidase & saccharase inhibitor"}

> <pubchem_cids>
{41774}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 27 27  0  0  0  0            999 V2000
   10.0973   -2.4974    0.0000 O   0  0
    7.5973   -2.4974    0.0000 O   0  0
    5.0973   -2.4974    0.0000 Cl  0  0
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.6011   -3.0008    0.0000 C   0  0
   -1.3034   -3.7531    0.0000 O   0  0
   -3.9020   -3.7494    0.0000 C   0  0
   -5.2543   -3.7682    0.0000 C   0  0
   -5.9566   -4.8723    0.0000 C   0  0
   -5.6210   -6.4853    0.0000 C   0  0
   -4.1837   -6.4949    0.0000 C   0  0
   -4.6196   -4.9421    0.0000 N   0  0
   -6.3787   -4.4464    0.0000 C   0  0
   -7.5325   -4.6595    0.0000 C   0  0
   -9.0161   -4.7852    0.0000 C   0  0
   -9.8720   -3.5533    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 23 24  1  0
 24 25  2  0
 13 26  1  0
 26  9  1  0
 26 27  2  0
 27  6  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23510

> <plate>
PLATE 001

> <well>
G3

> <supplier_cmpd_name>
Quinidine hydrochloride

> <ctcr_id>
690

> <supplier_cmpd_id>
T0266

> <smiles>
O.O.Cl.COc1ccc2nccc(C(O)C3CC4CCN3CC4C=C)c2c1

> <pd_targets>
{AMPC,CYP2D6,KCNT1,SCN5A,CYP3A4,ABCB1,TSHR,BCHE,SCN1A,SCN2A,SCN3A,CYP2D1,KCND2,CYP2D26,KCNA5,SLC29A4,KCNH2,CYP2C9,CYP2D3,ALDH1A1,KCNH1,CYP2D4,TDP1,KCNA7,ABCC4,ABCB1B,SLC22A1,CACNA1C,SLCO1A1,SLC22A2,SL
C47A1,ABCB1A,CACNA1D,CACNA1F,CACNA1S,KCNK5,KCNT2,KCNK10,KCNH5,KCNU1,KCNK16,KCNA4,KCNK1,KCNK6,ADRA1A,ADRA1B,ADRA1D,SCN10A,SCN11A,SCN4A,SCN7A,SCN8A,SCN9A,HSD17B10,CHRM1,KCNB2,KCNK2,ABCB11,SLCO1A4,GP9,KC
NN4,KDM4E,THRB}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Transporter,"Membrane receptor","Unclassified protein",Hydrolase,"Cytochrome P450","Voltage-gated ion channel","Primary active transporter","Family A G protein-coupled receptor",
"Electrochemical transporter",Oxidoreductase,"Cytochrome P450 family 2","Voltage-gated sodium channel","Cytochrome P450 family 3","ATP-binding cassette","Peptide receptor (family A GPCR)","Potassium c
hannels","SLC superfamily of solute carriers","Voltage-gated calcium channel","Small molecule receptor (family A GPCR)","Cytochrome P450 family 2D","Cytochrome P450 family 3A","ABCB subfamily","Glycoh
ormone receptor","Voltage-gated potassium channel","SLC28 and SLC29 families of nucleoside transporters","Cytochrome P450 family 2C","ABCC subfamily","SLC22 family of organic cation and anion transpor
ters","SLC21/SLCO family of organic anion transporting polypeptides","SLC47 family of multidrug and toxin extrusion transporters","Two-pore domain potassium channel","Monoamine receptor","Cytochrome P
450 2D6","Cytochrome P450 3A4","Cytochrome P450 2D1","Cytochrome P450 2D2","SLC29 Facilitative nucleoside transporter family","Cytochrome P450 2C9","Cytochrome P450 2D3","Cytochrome P450 2D18","Adrene
rgic receptor","Acetylcholine receptor","Epigenetic regulator",Eraser,"Lysine demethylase","Calcium-activated potassium channel","Jumonji domain-containing","Transcription factor","Nuclear receptor","
Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group A","Nuclear hormone receptor subfamily 1 group A member 2"}

> <pathway_chembl>
{Enzymes,"Ion channels",Transporters,Receptors,"Cytochrome P450","Voltage-gated ion channels","ATP-binding cassette transporter family","G protein-coupled receptors","Acetylcholine turnover","SLC supe
rfamily of solute carriers","CYP2 family: drug metabolising subset","Potassium channels","Voltage-gated sodium channels","CYP3 family","ABCB subfamily","Glycoprotein hormone receptors","SLC28 and SLC2
9 families of nucleoside transporters","ABCC subfamily","SLC22 family of organic cation and anion transporters","Voltage-gated calcium channels","SLC47 family of multidrug and toxin extrusion transpor
ters",Adrenoceptors,"Acetylcholine receptors (muscarinic)","Calcium- and sodium-activated potassium channels","Voltage-gated potassium channels","SLC29 family","Organic cation transporters (OCT)","Two
 P domain potassium channels","Chromatin modifying enzymes","1.14.11.- Histone demethylases","Nuclear hormone receptors","1A. Thyroid hormone receptors"}

> <pathway_reactome>
{Metabolism,"Developmental Biology",Disease,"Muscle contraction","Neuronal System","Transport of small molecules","DNA Repair",Hemostasis,Reproduction,"Signal Transduction","Biological oxidations","Ne
rvous system development","Metabolism of lipids","Abacavir transport and metabolism","Infectious disease","Cardiac conduction","Potassium Channels","SLC-mediated transmembrane transport","DNA Double-S
trand Break Repair","Platelet activation","signaling and aggregation",Fertilization,"Signaling by GPCR","Metabolism of amino acids and derivatives","Phase I - Functionalization of compounds","Axon gui
dance","Biosynthesis of specialized proresolving mediators (SPMs)","Abacavir transmembrane transport","Leishmania infection","Phospholipid metabolism","Phase 1 - inactivation of fast Na+ channels","Vo
ltage gated Potassium channels","Transport of vitamins",nucleosides,"and related molecules","Phase 3 - rapid repolarisation","Nonhomologous End-Joining (NHEJ)","Response to elevated platelet cytosolic
 Ca2+","Transport of bile salts and organic acids","metal ions and amine compounds","Phase 4 - resting membrane potential","Tandem pore domain potassium channels","Sperm Motility And Taxes","GPCR liga
nd binding","Branched-chain amino acid catabolism","Cytochrome P450 - arranged by substrate type","L1CAM interactions","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival","Gly
cerophospholipid biosynthesis","Transport of nucleosides and free purine and pyrimidine bases across the plasma membrane","Ethanol oxidation","Platelet degranulation","Organic cation/anion/zwitterion 
transport","NCAM signaling for neurite out-growth","TWIK related potassium channel (TREK)","TWIK-related alkaline pH activated K+ channel (TALK)","Tandem of pore domain in a weak inwardly rectifying K
+ channels (TWIK)","Class A/1 (Rhodopsin-like receptors)",Xenobiotics,"Interaction between L1 and Ankyrins","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infecti
on","Synthesis of PC","Organic cation transport","NCAM1 interactions","Amine ligand-binding receptors","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytoki
nes production",Adrenoceptors,"Muscarinic acetylcholine receptors","Diseases of hemostasis","Metabolism of steroids","Defects of contact activation system (CAS) and kallikrein/kinin system (KKS)","Ca2
+ activated K+ channels","Bile acid and bile salt metabolism","Defective factor IX causes hemophilia B","Synthesis of bile acids and bile salts","Defective F9 activation","Synthesis of bile acids and 
bile salts via 7alpha-hydroxycholesterol","Metabolism of proteins","Post-translational protein modification",SUMOylation,"SUMO E3 ligases SUMOylate target proteins","SUMOylation of intracellular recep
tors"}

> <broad_targets>
{GP9,KCNB2,KCNN4,SLC29A4}

> <broad_moa>
{"hemozoin biocrystallization inhibitor"}

> <synonyms>
{6119-47-7,6119477,"Quinine hydrochloride dihydrate",CCG-208069,CCG208069,LS-14813,LS14813,DB-072905,DB072905,A833083,T4333,T0266,S2502,"Quinine dihydrochloride","Quinidine hydrochloride","Quinine HCl
 Dihydrate"}

> <pdid>
PD001767

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{21954274,53395171}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 30 33  0  0  1  0            999 V2000
   -2.1965   -7.7844    0.0000 C   0  0
   -0.7235   -8.0679    0.0000 C   0  0
   -0.2330   -9.4854    0.0000 O   0  0
    0.2586   -6.9331    0.0000 O   0  0
   -0.2322   -5.5148    0.0000 C   0  0
    0.7500   -4.3800    0.0000 C   0  0
    2.2230   -4.6635    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
   -0.6870   -2.7320    0.0000 O   0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -0.8660    2.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0000    0.5000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.8141   -2.0807    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  1
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  3
 21 22  1  0
 22 16  1  0
 22 23  1  6
 22 24  1  0
 24 13  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  0
 29  8  1  0
 29 12  1  0
 29 30  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23511

> <plate>
PLATE 001

> <well>
G4

> <supplier_cmpd_name>
Dichlorisone Acetate

> <ctcr_id>
7321

> <supplier_cmpd_id>
T0269

> <smiles>
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@]12C

> <pd_targets>
{HIF1A,POLB}

> <pathway_gtopdb>
{"Transcription factor",Enzyme}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cellular responses to external stimuli","DNA Repair","Cellular responses to stress","Base Excision Repair","Cellular response to hypoxia","Resolution of Abasic Sites (AP sites)","Oxygen-dependent pr
oline hydroxylation of Hypoxia-inducible Factor Alpha","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","PCNA-Dependent Long Patch Base Excision Repair"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"DICHLORISONE ACETATE","Dichlorisone 21-acetate","Dichlorisone 21acetate",79-61-8,79618,UNII-64FTA4579H,UNII64FTA4579H,64FTA4579H,Dichlorisona,"(11beta)-21-(Acetyloxy)-9,11-dichloro-17-hydroxypregna-
1,4-diene-3,20-dione","(11beta)21(Acetyloxy)9,11dichloro17hydroxypregna1,4diene3,20dione",Astroderm,Cloriderm,Dermocid,Disoderm,Visoderm,C23H28Cl2O5,"Dermaren (TN)",T0269,S4395,"Dichlorisone Acetate"}

> <pdid>
PD000278

> <targets>
{Others,Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{5388959}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 79 86  0  0  1  0            999 V2000
    0.0025   -1.4944    0.0000 C   0  0
    1.3019   -0.7451    0.0000 C   0  0
    2.6018   -1.4953    0.0000 C   0  0
    3.9004   -0.7446    0.0000 C   0  0
    2.6030   -2.9961    0.0000 C   0  0
    1.3043   -3.7467    0.0000 O   0  0
    3.9028   -3.7463    0.0000 O   0  0
    3.9040   -5.2471    0.0000 C   0  0  2  0  0  0
    5.2052   -5.9934    0.0000 C   0  0  2  0  0  0
    6.5013   -5.2367    0.0000 O   0  0
    6.4949   -3.7358    0.0000 C   0  0
    5.1924   -2.9918    0.0000 C   0  0
    7.7902   -2.9795    0.0000 O   0  0
    5.2095   -7.4934    0.0000 C   0  0  2  0  0  0
    6.5071   -6.7393    0.0000 C   0  0
    7.8087   -7.4848    0.0000 O   0  0
    6.5106   -8.2397    0.0000 C   0  0  2  0  0  0
    7.8075   -7.4860    0.0000 O   0  0
    6.5149   -9.7397    0.0000 C   0  0
    5.2180  -10.4934    0.0000 C   0  0  2  0  0  0
    6.5192  -11.2397    0.0000 C   0  0
    3.9168   -9.7471    0.0000 C   0  0
    2.6199  -10.5008    0.0000 C   0  0
    2.6242  -12.0008    0.0000 C   0  0
    3.9254  -12.7471    0.0000 C   0  0
    3.9296  -14.2471    0.0000 C   0  0  1  0  0  0
    2.6285  -13.5008    0.0000 C   0  0
    2.6327  -15.0008    0.0000 C   0  0
    2.6370  -16.5008    0.0000 C   0  0
    3.9382  -17.2471    0.0000 C   0  0  2  0  0  0
    3.9394  -18.7479    0.0000 O   0  0
    2.6407  -19.5002    0.0000 C   0  0  2  0  0  0
    1.3420  -18.7494    0.0000 O   0  0
    0.0425  -19.4986    0.0000 C   0  0  1  0  0  0
    0.0416  -20.9986    0.0000 C   0  0  1  0  0  0
   -0.9262  -22.1458    0.0000 O   0  0
   -2.4036  -21.8822    0.0000 C   0  0  2  0  0  0
   -2.9110  -20.4705    0.0000 O   0  0
   -4.3872  -20.2041    0.0000 C   0  0  2  0  0  0
   -4.8919  -18.7906    0.0000 C   0  0
   -3.9214  -17.6469    0.0000 O   0  0
   -5.3560  -21.3492    0.0000 C   0  0  1  0  0  0
   -6.8322  -21.0827    0.0000 O   0  0
   -4.8487  -22.7608    0.0000 C   0  0  2  0  0  0
   -5.8176  -23.9060    0.0000 O   0  0
   -3.3726  -23.0273    0.0000 C   0  0  1  0  0  0
   -2.8653  -24.4389    0.0000 O   0  0
    1.3402  -21.7494    0.0000 C   0  0  2  0  0  0
    1.3393  -23.2494    0.0000 O   0  0
    2.6397  -21.0002    0.0000 C   0  0  1  0  0  0
    3.9374  -21.7541    0.0000 O   0  0
    3.9343  -23.2550    0.0000 C   0  0  2  0  0  0
    2.6322  -23.9997    0.0000 O   0  0
    2.6261  -25.4997    0.0000 C   0  0  2  0  0  0
    1.3217  -26.2421    0.0000 C   0  0
    0.0268  -25.4850    0.0000 O   0  0
    3.9220  -26.2550    0.0000 C   0  0  1  0  0  0
    3.9159  -27.7550    0.0000 O   0  0
    5.2241  -25.5104    0.0000 C   0  0  2  0  0  0
    6.5201  -26.2657    0.0000 O   0  0
    5.2303  -24.0104    0.0000 C   0  0  1  0  0  0
    6.5324  -23.2657    0.0000 O   0  0
   -1.2583  -18.7501    0.0000 C   0  0
   -1.2600  -17.2501    0.0000 O   0  0
   -2.5568  -19.5012    0.0000 O   0  0
    5.2351  -16.4934    0.0000 C   0  0  2  0  0  0
    6.5131  -15.7081    0.0000 C   0  0
    5.2028  -17.9735    0.0000 C   0  0
    6.4653  -18.7835    0.0000 O   0  0
    5.2308  -14.9934    0.0000 C   0  0
    6.5277  -14.2397    0.0000 C   0  0
    6.5234  -12.7397    0.0000 C   0  0
    5.2223  -11.9934    0.0000 C   0  0  1  0  0  0
    3.9211  -11.2471    0.0000 C   0  0
    3.9126   -8.2471    0.0000 C   0  0
    2.6114   -7.5008    0.0000 C   0  0
    2.6071   -6.0008    0.0000 C   0  0
    2.6383   -4.5012    0.0000 C   0  0
    1.3283   -6.7848    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  1  0
 11 13  2  0
  9 14  1  0
 14 15  1  1
 15 16  1  0
 14 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  1
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  1
 32 31  1  1
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  6
 37 36  1  1
 37 38  1  0
 38 39  1  0
 39 40  1  1
 40 41  1  0
 39 42  1  0
 42 43  1  6
 42 44  1  0
 44 45  1  1
 44 46  1  0
 46 37  1  0
 46 47  1  6
 35 48  1  0
 48 49  1  1
 48 50  1  0
 50 32  1  0
 50 51  1  6
 52 51  1  1
 52 53  1  0
 53 54  1  0
 54 55  1  1
 55 56  1  0
 54 57  1  0
 57 58  1  6
 57 59  1  0
 59 60  1  1
 59 61  1  0
 61 52  1  0
 61 62  1  6
 34 63  1  1
 63 64  1  0
 63 65  2  0
 30 66  1  0
 66 67  1  6
 66 68  1  0
 68 69  1  0
 66 70  1  0
 70 26  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 20  1  0
 73 25  1  0
 73 74  1  1
 22 75  1  0
 75 14  1  0
 75 76  1  0
 76 77  1  0
 77  8  1  0
 77 78  1  0
 77 79  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23512

> <plate>
PLATE 001

> <well>
G5

> <supplier_cmpd_name>
Escin

> <ctcr_id>
2643

> <supplier_cmpd_id>
T0278

> <smiles>
C/C=C(/C)C(=O)O[C@@H]1[C@H](OC(C)=O)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O
)[C@H]8O)C(O)=O)[C@](C)(CO)C5CC[C@@]34C)C2CC1(C)C

> <pd_targets>
{PROTEASE}

> <pathway_gtopdb>
{Enzyme,Protease,"Cysteine protease","Cysteine protease PAC clan","Cysteine protease C3A subfamily"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"nitric oxide synthase stimulant"}

> <synonyms>
{ETAESCI,beta-Escin,betaEscin,SR-05000002789,SR05000002789,11072-93-8,11072938,Spectrum5_000767,Spectrum5000767,Spectrum5-000767,"Spectrum5 000767",BSPBio_002814,BSPBio002814,BSPBio-002814,"BSPBio 002
814",SPECTRUM1504030,CHEMBL3039196,SCHEMBL18947797,HMS1922B05,Pharmakon1600-01504030,Pharmakon160001504030,CCG-38719,CCG38719,NSC758653,NSC-758653,SDCCGMLS-0066819.P001,SDCCGMLS0066819.P001,NCGC001784
55-01,NCGC0017845501,SBI-0052420.P002,SBI0052420.P002,AB00052928,T6654,T0278,1504030,"Sapogenins Glycosides",Escin,beta-ESCIN}

> <pdid>
PD000760

> <targets>
{}

> <classes>
{"membrane permeabilizer"}

> <pubchem_cids>
{6857783}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 54 61  0  0  1  0            999 V2000
    5.1667  -15.0029    0.0000 C   0  0
    6.4683  -14.2574    0.0000 C   0  0  1  0  0  0
    6.4735  -12.7574    0.0000 O   0  0
    7.7751  -12.0118    0.0000 C   0  0  2  0  0  0
    9.0715  -12.7664    0.0000 C   0  0
    9.0664  -14.2664    0.0000 C   0  0  2  0  0  0
   10.3628  -15.0208    0.0000 O   0  0
    7.7647  -15.0119    0.0000 C   0  0  2  0  0  0
    7.7596  -16.5119    0.0000 O   0  0
    7.7773  -10.5110    0.0000 O   0  0
    6.4790   -9.7579    0.0000 C   0  0  1  0  0  0
    6.4790   -8.2579    0.0000 C   0  0  1  0  0  0
    7.7781   -7.5079    0.0000 O   0  0
    5.1800   -7.5079    0.0000 C   0  0
    3.8809   -8.2579    0.0000 C   0  0  1  0  0  0
    3.8810   -9.7579    0.0000 O   0  0
    5.1800  -10.5079    0.0000 C   0  0  2  0  0  0
    5.1800  -12.0079    0.0000 C   0  0
    2.5826   -7.5048    0.0000 O   0  0
    2.5847   -6.0040    0.0000 C   0  0  1  0  0  0
    1.2883   -5.2495    0.0000 C   0  0  1  0  0  0
   -0.0133   -5.9950    0.0000 O   0  0
    1.2935   -3.7495    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    3.8915   -3.7585    0.0000 O   0  0
    3.8864   -5.2585    0.0000 C   0  0  2  0  0  0
    5.1828   -6.0130    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990    2.2500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0  2  0  0  0
   -5.3512    4.4919    0.0000 C   0  0
   -6.6112    3.4635    0.0000 C   0  0  2  0  0  0
   -7.4928    2.2500    0.0000 C   0  0
   -6.6111    1.0364    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0  2  0  0  0
   -5.3512    0.0080    0.0000 O   0  0
   -7.0732    4.8913    0.0000 C   0  0
   -6.2824    6.1452    0.0000 C   0  0
   -7.2559    7.2864    0.0000 C   0  0
   -6.9049    8.7447    0.0000 O   0  0
   -8.6421    6.7131    0.0000 O   0  0
   -8.5252    5.2177    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  2  1  0
  8  9  1  6
  4 10  1  1
 11 10  1  6
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 11  1  0
 17 18  1  1
 15 19  1  1
 20 19  1  1
 20 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 20  1  0
 26 27  1  6
 24 28  1  6
 29 28  1  6
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  6
 32 34  1  0
 34 35  1  1
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 32  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  6
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 37  1  0
 46 41  1  0
 46 47  1  6
 43 48  1  6
 48 49  2  3
 49 50  1  0
 50 51  2  0
 50 52  1  0
 52 53  1  0
 53 48  1  0
 34 54  1  0
 54 29  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23513

> <plate>
PLATE 001

> <well>
G6

> <supplier_cmpd_name>
Digitoxin

> <ctcr_id>
1037

> <supplier_cmpd_id>
T0295

> <smiles>
C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]3[C@@H](O)C[C@@H](O[C@@H]3C)O[C@H]4CC[C@@]5(C)[C@H](CCC6C5CC[C@]7(C)[C@H](CC[C@]67O)C8=CC(=O)OC8)C4

> <pd_targets>
{REP,ATP1A1,LMNA,TP53,RORC,MAPT,ATP1A2,ATP1A3,ATP1A4,ATP1B1,ATP1B2,ATP1B3,FXYD2,ABCB11,SLCO4C1,STAT3}

> <pathway_gtopdb>
{Enzyme,Transporter,"Other nuclear protein","Transcription factor","Other cytosolic protein",Transferase,"Primary active transporter",Protease,"Nuclear receptor","Electrochemical transporter","P-type 
ATPase","Cysteine protease","Nuclear hormone receptor subfamily 1","ATP-binding cassette","SLC superfamily of solute carriers","Sodium potassium ATPase","Cysteine protease CA clan","Nuclear hormone re
ceptor subfamily 1 group F","ABCB subfamily","SLC21/SLCO family of organic anion transporting polypeptides","Cysteine protease C1A family","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{"Other protein targets",Transporters,Receptors,"Anti-infective targets","P-type ATPases","Nuclear hormone receptors","ATP-binding cassette transporter family","SLC superfamily of solute carriers","Tr
anscription factors","Viral protein targets","P2C P-type ATPases","1F. Retinoic acid-related orphans","ABCB subfamily","SLCO family of organic anion transporting polypeptides","STAT transcription fact
ors","Coronavirus (CoV) proteins",Na<sup>+</sup>/K<sup>+</sup>-ATPases}

> <pathway_reactome>
{Disease,"Cell Cycle","Gene expression (Transcription)","Neuronal System",Metabolism,"Transport of small molecules","Infectious disease",Mitotic,"Cell Cycle Checkpoints","RNA Polymerase II Transcripti
on","Transmission across Chemical Synapses","Metabolism of lipids","SLC-mediated transmembrane transport","Diseases of signal transduction by growth factor receptors and second messengers","SARS-CoV I
nfections","M Phase","G1/S DNA Damage Checkpoints","Generic Transcription Pathway","Neurotransmitter receptors and postsynaptic signal transmission","Metabolism of steroids","Transport of vitamins",nu
cleosides,"and related molecules","Signaling by FGFR in disease","SARS-CoV-2 Infection","Potential therapeutics for SARS","Mitotic Metaphase and Anaphase","p53-Dependent G1/S DNA damage checkpoint","T
ranscriptional regulation by RUNX3","Activation of NMDA receptors and postsynaptic events","Bile acid and bile salt metabolism","Transport of organic anions","Signaling by FGFR1 in disease","SARS-CoV-
2 Genome Replication and Transcription","Mitotic Anaphase","p53-Dependent G1 DNA Damage Response","RUNX3 Regulates Immune Response and Cell Migration","Post NMDA receptor activation events","Synthesis
 of bile acids and bile salts","FGFR1 mutant receptor activation","Replication of the SARS-CoV-2 genome","Nuclear Envelope (NE) Reassembly","Stabilization of p53","Activation of AMPK downstream of NMD
ARs","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Signaling by cytosolic FGFR1 fusion mutants","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 u
biquitin ligase COP1"}

> <broad_targets>
{ATP1A1,ATP1A2,ATP1A3,ATP1A4,ATP1B1,ATP1B2,ATP1B3,FXYD2}

> <broad_moa>
{"ATPase inhibitor"}

> <synonyms>
{SR-05000002056,SR05000002056,Spectrum_000964,Spectrum000964,Spectrum-000964,"Spectrum 000964",Spectrum2_000070,Spectrum2000070,Spectrum2-000070,"Spectrum2 000070",Spectrum3_000393,Spectrum3000393,Spe
ctrum3-000393,"Spectrum3 000393",Spectrum4_000514,Spectrum4000514,Spectrum4-000514,"Spectrum4 000514",Spectrum5_000903,Spectrum5000903,Spectrum5-000903,"Spectrum5 000903","inhibits Na+/K+ ATPase",BSPB
io_002205,BSPBio002205,BSPBio-002205,"BSPBio 002205",KBioGR_001087,KBioGR001087,KBioGR-001087,"KBioGR 001087",KBioSS_001444,KBioSS001444,KBioSS-001444,"KBioSS 001444",DivK1c_000036,DivK1c000036,DivK1c
-000036,"DivK1c 000036",SPECTRUM1500246,SPBio_000259,SPBio000259,SPBio-000259,"SPBio 000259",SCHEMBL20582729,HMS500B18,KBio1_0000,KBio10000,KBio1-0000,"KBio1 0000",T0295,1500246,Digitoxin,DIGITOXIN}

> <pdid>
PD002373

> <targets>
{}

> <classes>
{inotropic,cardiotonic}

> <pubchem_cids>
{5702041}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 32 34  0  0  1  0            999 V2000
    6.1356   -1.0519    0.0000 C   0  0
    5.2020   -2.2259    0.0000 O   0  0
    3.7175   -2.0053    0.0000 C   0  0
    3.1695   -0.6090    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0  2  0  0  0
   -2.5245    2.0171    0.0000 N   0  0
   -2.2987    3.5008    0.0000 C   0  0
   -0.9014    4.0465    0.0000 O   0  0
   -3.4702    4.4390    0.0000 C   0  0
   -3.2445    5.9219    0.0000 F   0  0
   -4.6415    5.3761    0.0000 F   0  0
   -4.8674    3.8934    0.0000 F   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -3.1866   -0.3858    0.0000 C   0  0
   -4.1219   -1.5585    0.0000 C   0  0
   -5.5842   -1.2247    0.0000 O   0  0
   -3.7881   -3.0209    0.0000 C   0  0
   -2.4366   -3.6717    0.0000 C   0  0
   -1.0852   -3.0209    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.2990   -2.9545    0.0000 C   0  0
    0.3661   -4.1302    0.0000 O   0  0
    0.9167   -5.5255    0.0000 C   0  0
    2.7822   -3.1780    0.0000 C   0  0
    3.3334   -4.5740    0.0000 O   0  0
    4.8170   -4.7955    0.0000 C   0  0
   -4.9611   -3.9603    0.0000 S   0  0
   -4.7354   -5.4432    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  8 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 16  1  0
 23 24  1  0
 24  5  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  2  0
 28  3  1  0
 28 29  1  0
 29 30  1  0
 20 31  1  0
 31 32  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23514

> <plate>
PLATE 001

> <well>
G7

> <supplier_cmpd_name>
Colchicine

> <ctcr_id>
8186

> <supplier_cmpd_id>
T0320

> <smiles>
COc1cc2CC[C@H](NC(=O)C(F)(F)F)C3=CC(=O)C(=CC=C3c2c(OC)c1OC)SC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{UNII-56PC0J2FKW,UNII56PC0J2FKW,"UNII 56PC0J2FKW",76129-16-3,76129163,"76129 16 3",IDN-5005,IDN5005,"IDN 5005",NSC320301,56PC0J2FKW,"COLCHICINE DERIV",MLS002703053,"Colchicine, 10-demethoxy-10-(methyl
thio)-17,17,17-trifluoro-","Colchicine, 10demethoxy10(methylthio)17,17,17trifluoro",Colchicine,10deme}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{330851}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 49 55  0  0  0  0            999 V2000
   -0.0133   -5.9950    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2935   -3.7495    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8972    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.6112    3.4635    0.0000 C   0  0
   -7.4928    2.2499    0.0000 C   0  0
   -6.6112    1.0364    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -2.2500    0.0000 O   0  0
   -5.3512    0.0080    0.0000 O   0  0
   -7.0732    4.8913    0.0000 C   0  0
   -6.2824    6.1452    0.0000 C   0  0
   -7.2560    7.2863    0.0000 C   0  0
   -6.9050    8.7447    0.0000 O   0  0
   -8.6421    6.7131    0.0000 O   0  0
   -8.5252    5.2176    0.0000 C   0  0
   -5.3512    4.4919    0.0000 C   0  0
   -1.2991    2.2500    0.0000 C   0  0
    5.1851   -6.0107    0.0000 O   0  0
    6.4856   -5.2633    0.0000 C   0  0
    2.5826   -7.5048    0.0000 O   0  0
    3.8809   -8.2579    0.0000 C   0  0
    3.8810   -9.7579    0.0000 C   0  0
    5.1800  -10.5079    0.0000 C   0  0
    6.4791   -9.7579    0.0000 C   0  0
    6.4790   -8.2579    0.0000 C   0  0
    5.1800   -7.5079    0.0000 O   0  0
    7.7773   -7.5048    0.0000 C   0  0
    7.7751   -6.0048    0.0000 O   0  0
    7.7781  -10.5079    0.0000 O   0  0
    5.1800  -12.0079    0.0000 O   0  0
    2.5820  -10.5079    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 16  1  0
 20 21  1  0
 21 13  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 12  1  0
 24 25  1  0
 25  9  1  0
 24 26  1  0
 20 27  1  0
 17 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 28  1  0
 16 34  1  0
 12 35  1  0
  4 36  1  0
 36 37  1  0
  3 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 39  1  0
 43 45  1  0
 45 46  1  0
 42 47  1  0
 41 48  1  0
 40 49  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23515

> <plate>
PLATE 001

> <well>
G8

> <supplier_cmpd_name>
Periplocin

> <ctcr_id>
13110

> <supplier_cmpd_id>
T5S1982

> <smiles>
CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C)OC)OC7C(C(C(C(O7)CO)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{1253421-94-1,1253421941,SCHEMBL869252,"Periplogenin 3-(O-beta-glucopyranosyl-(1->4)-beta-sarmentopyranoside)","Periplogenin 3(Obetaglucopyranosyl(1>4)betasarmentopyranoside)",MCULE-6250153221,MCULE62
50153221,FT-0775374,FT0775374,T5S1982,Periplocin}

> <pdid>
PD066242

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{3848144}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 10  9  0  0  1  0            999 V2000
    5.2000   -1.5000    0.0000 N   0  0
    5.2000    0.0000    0.0000 C   0  0  2  0  0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 N   0  0
    0.0007    0.0004    0.0000 O   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 O   0  0
    7.7992    0.0004    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  2  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23516

> <plate>
PLATE 001

> <well>
G9

> <supplier_cmpd_name>
DL-Glutamine

> <ctcr_id>
1642

> <supplier_cmpd_id>
T0326

> <smiles>
N[C@H](CCC(N)=O)C(O)=O

> <pd_targets>
{PMP22,BLM,ALOX15,SLC1A5,GPRC6A,CTPS1,PPAT,HIF1A,CYP3A4,TSHR,LMNA}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,Transporter,"Membrane receptor",Oxidoreductase,"Family C G protein-coupled receptor",Transferase,"Transcription factor","Other nuclear protein","Cytochrome P450","Family
 A G protein-coupled receptor","Cytochrome P450 family 3","Peptide receptor (family A GPCR)","Cytochrome P450 family 3A","Glycohormone receptor","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,Receptors,"Eicosanoid turnover","G protein-coupled receptors","Peptidases and proteinases",Lipoxygenases,"Orphan and other 7TM receptors","PB: Threonine (T) Peptidases","Class C Orphans","C44
: Phosphoribosyl pyrophosphate amidotransferase","Cytochrome P450","CYP3 family","Glycoprotein hormone receptors"}

> <pathway_reactome>
{"Developmental Biology","DNA Repair",Metabolism,"Signal Transduction","Nervous system development","DNA Double-Strand Break Repair","Metabolism of lipids","Signaling by GPCR","Metabolism of nucleotid
es","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Homology Directed Repair","Biosynthesis of specialized proresolving mediators (SPMs)","GPCR downstream signalling","Interconversio
n of nucleotide di- and triphosphates","Nucleobase biosynthesis","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Biosynthesis of DPA-derived SPMs","G alpha (q) signallin
g events","Purine ribonucleoside monophosphate biosynthesis","HDR through Homologous Recombination (HRR)","Biosynthesis of DPAn-3 SPMs","Homologous DNA Pairing and Strand Exchange","Biosynthesis of DP
An-3-derived protectins and resolvins","Presynaptic phase of homologous DNA pairing and strand exchange","Cellular responses to external stimuli",Disease,"Cell Cycle","Cellular responses to stress","I
nfectious disease",Mitotic,"Cellular response to hypoxia","Leishmania infection","M Phase","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Biosynthesis of DHA-derived SPMs"
,"Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","Biosynth
esis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{CTPS1,GLUL,GPRC6A,PPAT}

> <broad_moa>
{}

> <synonyms>
{D-glutamine,Dglutamine,5959-95-5,5959955,H-D-Gln-OH,HDGlnOH,"D-2-Aminoglutaramic acid","D2Aminoglutaramic acid","(R)-2,5-diamino-5-oxopentanoic acid","(R)2,5diamino5oxopentanoic acid",L(+)-Glutamine,
L(+)Glutamine,"(2R)-2-amino-4-carbamoylbutanoic acid","(2R)2amino4carbamoylbutanoic acid","D-Glutamic acid 5-amide","DGlutamic acid 5amide",UNII-63HB36CA2Y,UNII63HB36CA2Y,D-Gln,DGln,"(2R)-2,5-diamino-
5-oxopentanoic acid","(2R)2,5diamino5oxopentanoic acid",T0326,T0326L,T6468,1500987,DL-Glutamine,L-Glutamine,"GLUTAMINE (D)"}

> <pdid>
PD001524

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{145815,6992096}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -9.0971    0.7319    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 C   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0031    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  7 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21  3  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23517

> <plate>
PLATE 001

> <well>
G10

> <supplier_cmpd_name>
Flavokawain B

> <ctcr_id>
4796

> <supplier_cmpd_id>
T6S0735

> <smiles>
COc1cc(O)c(C(=O)\C=C\c2ccccc2)c(OC)c1

> <pd_targets>
{MAPT,CYP3A4,RORC,ATM}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,"Transcription factor","Cytochrome P450","Nuclear receptor",Kinase,"Cytochrome P450 family 3","Nuclear hormone receptor subfamily 1","Protein Kinase","Cytochrome P450
 family 3A","Nuclear hormone receptor subfamily 1 group F","Atypical protein kinase group","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group F member 3","Atypical protein kinase PIKK f
amily"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Nuclear hormone receptors","Kinases (EC 2.7.x.x)","CYP3 family","1F. Retinoic acid-related orphans",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIK
K) family","Other PIKK family kinases"}

> <pathway_reactome>
{"Neuronal System",Metabolism,"Gene expression (Transcription)","Cell Cycle","Transmission across Chemical Synapses","Metabolism of lipids","RNA Polymerase II Transcription","Cell Cycle Checkpoints","
Neurotransmitter receptors and postsynaptic signal transmission","Biosynthesis of specialized proresolving mediators (SPMs)","Generic Transcription Pathway","G1/S DNA Damage Checkpoints","Activation o
f NMDA receptors and postsynaptic events","Biosynthesis of DHA-derived SPMs","Transcriptional regulation by RUNX3","p53-Dependent G1/S DNA damage checkpoint","Post NMDA receptor activation events","Bi
osynthesis of maresins","RUNX3 Regulates Immune Response and Cell Migration","p53-Dependent G1 DNA Damage Response","Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-like SPMs","Stabi
lization of p53","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Flavokawain b",1775-97-9,1775979,"Flavokavain B","Flavokawin B","4',6'-Dimethoxy-2'-hydroxychalcone","4',6'Dimethoxy2'hydroxychalcone","(E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one"
,"(E)1(2hydroxy4,6dimethoxyphenyl)3phenylprop2en1one","2'-Hydroxy-4',6'-dimethoxychalcone","2'Hydroxy4',6'dimethoxychalcone",CHEBI:65899,UNII-R9WC6SM4UQ,UNIIR9WC6SM4UQ,R9WC6SM4UQ,2-Propen-1-,2Propen1,
T6S0735,NSC51351,"NSC 51351","Flavokawain B","CHALCONE,2-HYDROXY-4,6-DIMETHYL"}

> <pdid>
PD044718

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5356121}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 12 11  0  0  1  0            999 V2000
    0.0007    0.0004    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0  1  0  0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0  2  0  0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0  1  0  0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.5000    0.7500    0.0000 C   0  0  2  0  0  0
    6.5000    2.2500    0.0000 O   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0992    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  6
  5  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23518

> <plate>
PLATE 001

> <well>
G11

> <supplier_cmpd_name>
D-Sorbitol

> <ctcr_id>
1520

> <supplier_cmpd_id>
T0332

> <smiles>
OC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{D-Iditol,DIditol,Iditol,25878-23-3,25878233,"(2R,3S,4S,5R)-hexane-1,2,3,4,5,6-hexol","(2R,3S,4S,5R)hexane1,2,3,4,5,6hexol",D-Idit,DIdit,UNII-82FOM4R7CD,UNII82FOM4R7CD,82FOM4R7CD,24557-79-7,24557797,"
Iditol, D-","Iditol, D",9001-32-5,9001325,"EINECS 246-314-3","EINECS 2463143","Iditol, DL-","Iditol, DL",SCHEMBL16549,CHEBI:17459,HMS3264A12,Pharmakon1600-01300043,Pharmakon160001300043,ZINC5131989,MF
CD09,T0332,T0414,T0529,T4959,T3756,1300043,D-Sorbitol,D-Mannitol,Dulcitol,Mannitol,Allitol,SORBITOL}

> <pdid>
PD000463

> <targets>
{}

> <classes>
{"sweetening agent and humectant"}

> <pubchem_cids>
{90540}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 15 17  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.6105   -5.2165    0.0000 C   0  0
   -3.1022   -5.3733    0.0000 C   0  0
   -3.7124   -4.0030    0.0000 O   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12  8  1  0
  9 13  1  0
 13 14  2  3
 14  6  1  0
 14  1  1  0
  7 15  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23519

> <plate>
PLATE 001

> <well>
H2

> <supplier_cmpd_name>
Xanthotoxol

> <ctcr_id>
12028

> <supplier_cmpd_id>
T4S1659

> <smiles>
C1=CC(=O)OC2=C(C3=C(C=CO3)C=C21)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Xanthotoxol,8-Hydroxypsoralen,8Hydroxypsoralen,2009-24-7,2009247,8-Hydroxypsoralene,8Hydroxypsoralene,"Psoralen, 8-hydroxy-","Psoralen, 8hydroxy","7H-Furo(3,2-g)(1)benzopyran-7-one, 9-hydroxy-","7HFu
ro(3,2g)(1)benzopyran7one, 9hydroxy",8-Hydroxyfuranocoumarin,8Hydroxyfuranocoumarin,"Xanthotoxol (6CI)",XANTHOTOL,"9-Hydroxy-7H-furo(3,2-g)chromen-7-one","9Hydroxy7Hfuro(3,2g)chromen7one",9-Hydroxy-7H
-furo(,9Hydroxy7Hfuro(,T4S1659}

> <pdid>
PD078631

> <targets>
{5-HT Receptor,Endogenous Metabolite,Reactive Oxygen Species}

> <classes>
{GPCR/G Protein,Neuroscience,Immunology/Inflammation,Metabolic Enzyme/Protease,Neuronal Signaling,NF-ºB}

> <pubchem_cids>
{65090}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 12 11  0  0  0  0            999 V2000
    6.3982   -1.1283    0.0000 Cl  0  0
    3.8926   -3.7566    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12  6  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23520

> <plate>
PLATE 001

> <well>
H3

> <supplier_cmpd_name>
Octopamine hydrochloride

> <ctcr_id>
3377

> <supplier_cmpd_id>
T0469

> <smiles>
Cl.NCC(O)c1ccc(O)cc1

> <pd_targets>
{TAAR1,KDM4E,ALOX15,APEX1,ALD,HTR3A}

> <pathway_gtopdb>
{"Membrane receptor","Epigenetic regulator",Enzyme,"Ion channel","Family A G protein-coupled receptor",Eraser,Oxidoreductase,"Ligand-gated ion channel","Small molecule receptor (family A GPCR)","Lysin
e demethylase","5HT3 receptor","Monoamine receptor","Jumonji domain-containing","Trace amine receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","G protein-coupled receptors","Chromatin modifying enzymes","Eicosanoid turnover","Ligand-gated ion channels","Trace amine receptor","1.14.11.- Histone demethylases",
Lipoxygenases,"5-HT<sub>3</sub> receptors"}

> <pathway_reactome>
{Disease,Metabolism,"DNA Repair","Neuronal System","Infectious disease","Metabolism of lipids","Base Excision Repair","Transmission across Chemical Synapses","Leishmania infection","Biosynthesis of sp
ecialized proresolving mediators (SPMs)","Resolution of Abasic Sites (AP sites)","Neurotransmitter receptors and postsynaptic signal transmission","Leishmania parasite growth and survival","Biosynthes
is of DPA-derived SPMs","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of DPAn-3 SPMs
","PCNA-Dependent Long Patch Base Excision Repair","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of DPAn-3-derived protectins and resolvins"}

> <broad_targets>
{F10,TAAR1}

> <broad_moa>
{"trace amine associated receptor agonist"}

> <synonyms>
{"-)-OCTOPAMINE HYDROCHLORID",")OCTOPAMINE HYDROCHLORID",SCHEMBL9125963,770-05-8,770058,"Octopamine hydrochloride","dl-Octopamine hydrochloride","dlOctopamine hydrochloride","Octopamine HCL","4-(2-ami
no-1-hydroxyethyl)phenol hydrochloride","4(2amino1hydroxyethyl)phenol hydrochloride","(+,-)-Octopamine HCl","(+,)Octopamine HCl","(+/-)-Octopamine hydrochloride","(+/)Octopamine hydrochloride",Epireno
r,Norfen,Oc,T0469,1500639,Prestw-949,"OCTOPAMINE HYDROCHLORIDE","(+,-)-Octopamine hydrochloride"}

> <pdid>
PD013281

> <targets>
{}

> <classes>
{"adrenergic agonist"}

> <pubchem_cids>
{657354,102484,20592}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 19 20  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3092    5.2494    0.0000 C   0  0
    2.6108    5.9949    0.0000 C   0  0
    3.9072    5.2405    0.0000 C   0  0
    5.2088    5.9860    0.0000 O   0  0
    3.9020    3.7405    0.0000 C   0  0
    2.6004    2.9949    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  7  1  0
  5 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  1  6
 16 18  1  0
 18  3  1  0
 18 19  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23521

> <plate>
PLATE 001

> <well>
H4

> <supplier_cmpd_name>
Arbutin

> <ctcr_id>
3667

> <supplier_cmpd_id>
T0473

> <smiles>
OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O

> <pd_targets>
{TYR}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"1.-.-.- Oxidoreductases"}

> <pathway_reactome>
{Metabolism,"Metabolism of amino acids and derivatives","Melanin biosynthesis"}

> <broad_targets>
{TYR}

> <broad_moa>
{"melanin inhibitor"}

> <synonyms>
{497-76-7,497767,Uvasol,Ursin,p-Arbutin,pArbutin,Arbutoside,"4-Hydroxyphenyl beta-D-glucopyranoside","4Hydroxyphenyl betaDglucopyranoside","p-Hydroxyphenyl beta-D-glucoside","pHydroxyphenyl betaDgluco
side",Ursi,beta-Arbutin,betaArbutin,"p-Hydroxyphenyl beta-D-glucopyranoside","pHydroxyphenyl betaDglucopyranoside",Hydroquinone-O-beta-D-glucopyranoside,HydroquinoneObetaDglucopyranoside,4-Hydroxyphen
yl-beta-D-,4HydroxyphenylbetaD,T0473,T4911,300539,Prestw-1026,Arbutin,alpha-Arbutin,ARBUTIN}

> <pdid>
PD002012

> <targets>
{Tyrosinase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{440936}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 48 49  0  0  1  0            999 V2000
   16.4060   -2.8271    0.0000 O   0  0
   13.9060   -2.8271    0.0000 O   0  0
   11.4060   -2.8271    0.0000 O   0  0
    8.9060   -2.8271    0.0000 Cl  0  5
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.4133    1.7530    0.0000 C   0  0
    1.8032    3.1233    0.0000 N   0  0
    2.4134    4.4924    0.0000 C   0  0
    3.9053    4.6489    0.0000 O   0  0
    1.5317    5.7059    0.0000 C   0  0
    0.0400    5.5491    0.0000 C   0  0
   -0.5701    4.1788    0.0000 C   0  0
    0.3114    2.9665    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 O   0  0
    0.0049   -5.9994    0.0000 C   0  0
    1.3026   -5.2471    0.0000 O   0  0
    0.0080   -7.5002    0.0000 N   0  0
    1.3070   -8.2503    0.0000 C   0  0
    1.3071   -9.7503    0.0000 C   0  0
    0.0081  -10.5003    0.0000 C   0  0
   -1.2910   -9.7503    0.0000 C   0  0
   -1.2910   -8.2503    0.0000 C   0  0
    0.0081  -12.0011    0.0000 N   0  0
    1.3060  -12.7532    0.0000 C   0  0
    1.3036  -14.2532    0.0000 C   0  0
    0.0034  -15.0012    0.0000 C   0  0
   -1.2944  -14.2491    0.0000 C   0  0
   -1.2921  -12.7491    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.8417    6.7626    0.0000 C   0  0  1  0  0  0
   -1.6934    7.9974    0.0000 O   0  0
   -1.4104    5.3957    0.0000 C   0  0
   -2.8925    5.1650    0.0000 C   0  0
   -0.2316    8.1329    0.0000 C   0  0
   -1.1133    9.3464    0.0000 O   0  0
    1.2601    8.2897    0.0000 O   0  0
    2.1418    7.0762    0.0000 C   0  0
    6.4060   -2.8271    0.0000 H   0  3
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 10  1  0
 16 17  1  0
 17  8  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 32  1  0
 22 38  1  0
 38 39  2  0
 39  7  1  0
 39 19  1  0
 14 40  1  0
 40 41  1  6
 40 42  1  0
 42 43  1  0
 40 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 47 13  1  0
M  CHG  2   4  -1  48   1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23522

> <plate>
PLATE 001

> <well>
H5

> <supplier_cmpd_name>
Irinotecan hydrochloride trihydrate

> <ctcr_id>
1738

> <supplier_cmpd_id>
T0486

> <smiles>
O.O.O.[Cl-].CCc1c2CN3C(=O)C4=C(C=C3c2nc5ccc(OC(=O)N6CCC(CC6)N7CCCCC7)cc15)[C@@](O)(CC)C(=O)OC4.[H+]

> <pd_targets>
{RMLC,NCOA1,NCOA3,HPGD,ALDH1A1,GLA,LMNA,KDM4E,HSD17B10,GAA,ACHE,MMP1,CYP3A4,PAX8,ADRA2C,SLC47A1,SLC22A3,SLC47A2,SLC22A1,CHRM4,SLC22A2,TOP1,TOP1MT}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other nuclear protein","Unclassified protein","Membrane receptor",Transporter,Isomerase,Writer,Oxidoreductase,Hydrolase,Eraser,Protease,"Cytochrome P450","Family A G pr
otein-coupled receptor","Electrochemical transporter","Histone acetyltransferase","Lysine demethylase","Cysteine protease","Metallo protease","Cytochrome P450 family 3","Small molecule receptor (famil
y A GPCR)","SLC superfamily of solute carriers","SRC family","Jumonji domain-containing","Cysteine protease CA clan","Metallo protease MAM clan","Cytochrome P450 family 3A","Monoamine receptor","SLC47
 family of multidrug and toxin extrusion transporters","SLC22 family of organic cation and anion transporters","Cysteine protease C1A family","Metallo protease M10A subfamily","Cytochrome P450 3A4","A
drenergic receptor","Acetylcholine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Chromatin modifying enzymes","Eicosanoid turnover","3.2.1.- Glycosidases","Acetylcholine turnover","Peptidases and proteinases","Cytochrome P450","G protein-coupled re
ceptors","SLC superfamily of solute carriers","DNA topoisomerases","2.3.1.48 Histone acetyltransferases (HATs)","Prostaglandin synthases","1.14.11.- Histone demethylases","MA: Metallo (M) Peptidases",
"CYP3 family",Adrenoceptors,"SLC47 family of multidrug and toxin extrusion transporters","SLC22 family of organic cation and anion transporters","Acetylcholine receptors (muscarinic)","M10: Matrix met
allopeptidase","Organic cation transporters (OCT)"}

> <pathway_reactome>
{Metabolism,"Cell Cycle",Disease,"Immune System","Signal Transduction","Transport of small molecules","Metabolism of proteins","Metabolism of lipids","Biological oxidations",Mitotic,"Metabolism of ami
no acids and derivatives","Diseases of metabolism","Cytokine Signaling in Immune system","Signaling by GPCR","SLC-mediated transmembrane transport","Post-translational protein modification","Metabolis
m of steroids","Regulation of lipid metabolism by PPARalpha","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Sphingolipid metabolism","M Phase",
"Branched-chain amino acid catabolism","Diseases of carbohydrate metabolism","Phospholipid metabolism","Signaling by Interleukins","GPCR ligand binding","Transport of bile salts and organic acids","me
tal ions and amine compounds",SUMOylation,"Bile acid and bile salt metabolism","PPARA activates gene expression","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Glycosphingolipid metabolism","
Mitotic Metaphase and Anaphase","Glycogen storage diseases","Glycerophospholipid biosynthesis","Interleukin-4 and Interleukin-13 signaling","Class A/1 (Rhodopsin-like receptors)","Organic cation/anion
/zwitterion transport","SUMO E3 ligases SUMOylate target proteins","Synthesis of bile acids and bile salts","Biosynthesis of D-series resolvins","Mitotic Anaphase","Glycogen storage disease type II (G
AA)","Synthesis of PC","Biosynthesis of maresins","Amine ligand-binding receptors","Organic cation transport","SUMOylation of DNA replication proteins","Synthesis of bile acids and bile salts via 27-h
ydroxycholesterol","Nuclear Envelope (NE) Reassembly","Biosynthesis of maresin-like SPMs",Adrenoceptors,"Muscarinic acetylcholine receptors","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{TOP1,TOP1MT}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{RESTW149,"IRINOTECAN HYDROCHLORIDE Trihydrate",136572-09-3,136572093,"Irinotecan Hcl Trihydrate",Camptosar,Campto,"CPT 11",Onivyde,UNII-042LAQ1IIS,UNII042LAQ1IIS,"CPT-11 Trihydrate","CPT11 Trihydrate
","Irinotecan (hydrochloride trihydrate)",CPT-11,CPT11,042LAQ1IIS,"Irinotecan hydrochloride hydrate",I,S2217,Prestw-1494,"Irinotecan HCl Trihydrate","Irinotecan hydrochloride trihydrate"}

> <pdid>
PD009733

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{60837,46911859}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    6.4870   -5.2597    0.0000 C   0  0
    6.4915   -3.7597    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -5.1953   -1.5031    0.0000 O   0  0
   -5.1932   -3.0039    0.0000 C   0  0
   -6.4896   -3.7585    0.0000 C   0  0
   -6.4844   -5.2585    0.0000 C   0  0
   -5.1828   -6.0040    0.0000 C   0  0
   -3.8863   -5.2495    0.0000 C   0  0
   -3.8915   -3.7495    0.0000 O   0  0
   -2.5824   -5.9928    0.0000 C   0  0
   -1.2871   -5.2364    0.0000 O   0  0
   -5.1776   -7.5040    0.0000 O   0  0
   -7.7808   -6.0130    0.0000 O   0  0
   -7.7912   -3.0131    0.0000 O   0  0
   -2.5981    3.0000    0.0000 O   0  0
    6.4971   -0.7566    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  6  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 13  1  0
 18 19  1  0
 19  9  1  0
 16 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 25 27  1  0
 27 28  1  0
 24 29  1  0
 23 30  1  0
 22 31  1  0
 14 32  1  0
  4 33  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23523

> <plate>
PLATE 001

> <well>
H6

> <supplier_cmpd_name>
Diosmetin-7-O-beta-D-glucopyranoside

> <ctcr_id>
12395

> <supplier_cmpd_id>
T4S0692

> <smiles>
COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O

> <pd_targets>
{KDM1A}

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

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

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

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{1MEO,O-HE,OHE,"Flavone base + 3O, 1MeO, O-Hex","Flavone base + 3O, 1MeO, OHex",Diosmin-7-O-beta-D-Glucoside,Diosmin7ObetaDGlucoside,7-O-B-D-GLUCOPYRANOSIDE,7OBDGLUCOPYRANOSIDE,FT-0686599,FT0686599,T4
S0692,Diosmetin-7-O-beta-D-glucopyranoside}

> <pdid>
PD087547

> <targets>
{Antioxidant}

> <classes>
{oxidation-reduction}

> <pubchem_cids>
{5378562}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 23 26  0  0  1  0            999 V2000
   -2.1929   -3.7413    0.0000 C   0  0
   -0.7292   -4.0692    0.0000 C   0  0
   -0.2818   -5.5010    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  4  2  1  6
  4  5  1  0
  5  6  1  0
  7  6  1  6
  7  8  1  0
  8  9  1  1
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 11  1  0
 17 18  1  6
 17 19  1  0
 19  8  1  0
 19 20  1  6
 20 21  1  0
 21 22  1  0
 22  4  1  0
 22  7  1  0
 22 23  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23524

> <plate>
PLATE 001

> <well>
H7

> <supplier_cmpd_name>
Progesterone

> <ctcr_id>
6536

> <supplier_cmpd_id>
T0478

> <smiles>
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <pd_targets>
{RORC,PGR,CATSPER1,NR3C1,SRD5A1,SRD5A2,SOAT1,FABP1,FABP2,CATSPER4,AR,TSHR,HIF1A,SIGMAR1,FTL,ALDH1A1,CYP3A4,CYP2C9,NR3C2,CATSPER3,LMNA,THPO,CATSPER2,TRPC5,ABCB1,MAPT,MAPK1,CHRM1,NPSR1,PMP22,KMT2A,MEN1,
KDM4E,ERG2,SHBG,SERPINA6,ESR1,ESR2,ABCB11,SLC22A2,SLC22A3,P2RX3,GPBAR1,SLC22A1,CYP17A1,OPRK1,ORM1}

> <pathway_gtopdb>
{"Transcription factor","Ion channel",Enzyme,"Auxiliary transport protein","Membrane receptor","Unclassified protein","Other nuclear protein",Transporter,"Other cytosolic protein","Epigenetic regulato
r","Secreted protein","Nuclear receptor","Voltage-gated ion channel",Oxidoreductase,Transferase,"Fatty acid binding protein family","Family A G protein-coupled receptor","Cytochrome P450","Primary act
ive transporter",Kinase,Reader,Eraser,Isomerase,"Electrochemical transporter","Ligand-gated ion channel","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 3","CatSper and Two-
Pore channels","Peptide receptor (family A GPCR)","Cytochrome P450 family 3","Cytochrome P450 family 2","Transient receptor potential channel","ATP-binding cassette","Protein Kinase","Small molecule r
eceptor (family A GPCR)",Bromodomain,"Lysine demethylase","SLC superfamily of solute carriers","P2X receptor","Cytochrome P450 family 17","Nuclear hormone receptor subfamily 1 group F","Nuclear hormon
e receptor subfamily 3 group C","Glycohormone receptor","Cytochrome P450 family 3A","Cytochrome P450 family 2C","ABCB subfamily","CMGC protein kinase group","Monoamine receptor","Short peptide recepto
r (family A GPCR)","Jumonji domain-containing","Nuclear hormone receptor subfamily 3 group A","SLC22 family of organic cation and anion transporters","Lipid-like ligand receptor (family A GPCR)","Cyto
chrome P450 family 17A","Nuclear hormone receptor subfamily 1 group F member 3","Nuclear hormone receptor subfamily 3 group C member 3","Nuclear hormone receptor subfamily 3 group C member 1","Nuclear
 hormone receptor subfamily 3 group C member 4","Cytochrome P450 3A4","Cytochrome P450 2C9","Nuclear hormone receptor subfamily 3 group C member 2","CMGC protein kinase MAPK family","Acetylcholine rec
eptor","Neuropeptide receptor","Nuclear hormone receptor subfamily 3 group A member 1","Steroid-like ligand receptor","Cytochrome P450 17A1","Opioid receptor","Nuclear hormone receptor subfamily 3 gro
up A member 2","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,"Ion channels","Other protein targets",Enzymes,Transporters,"Nuclear hormone receptors","Voltage-gated ion channels","Fatty acid-binding proteins","G protein-coupled receptors","Sigma recep
tors","Cytochrome P450","ATP-binding cassette transporter family","Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","SLC superfamily of solute carriers","Ligand-gated ion channels","1F. Retinoic ac
id-related orphans","CatSper and Two-Pore channels","Steroid hormone receptors","Glycoprotein hormone receptors","CYP3 family","CYP2 family: drug metabolising subset","Transient Receptor Potential cha
nnels","ABCB subfamily","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Acetylcholine receptors (muscarinic)","Neuropeptide S receptor","1.14.11.- Histone demethylases","SLC22 family of organic catio
n and anion transporters","P2X receptors","Bile acid receptor",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","Opioid receptors","3C. 3-Ketosteroid receptors","Mitogen-activated protein kinases (MAP kin
ases)","Organic cation transporters (OCT)","3A. Estrogen receptors","ERK subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)",Reproduction,"Metabolism of proteins","Transport of small molecules",Metabolism,Disease,"Cellular responses to external stimuli","Vesicle-mediated transport","Cell C
ycle",Hemostasis,"Developmental Biology","Neuronal System","Immune System","Signal Transduction","RNA Polymerase II Transcription",Fertilization,"Post-translational protein modification","Plasma lipop
rotein assembly",remodeling,"and clearance","Metabolism of lipids","Infectious disease","Cellular responses to stress","Membrane Trafficking","Biological oxidations",Mitotic,"Platelet activation","sig
naling and aggregation","Nervous system development","Abacavir transport and metabolism","Transmission across Chemical Synapses","Innate Immune System","Signaling by GPCR","SLC-mediated transmembrane 
transport","Platelet homeostasis","Intracellular signaling by second messengers","Generic Transcription Pathway","Sperm Motility And Taxes",SUMOylation,"Plasma lipoprotein clearance","Regulation of li
pid metabolism by PPARalpha","Triglyceride metabolism","Leishmania infection","Cellular response to hypoxia","SARS-CoV Infections","trans-Golgi Network Vesicle Budding","Phase I - Functionalization of
 compounds","Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","Platelet Aggregation (Plug Formation)","Axon guidance","Abacavir transmembrane transport","Neurotransmitter receptors
 and postsynaptic signal transmission","Toll-like Receptor Cascades","GPCR ligand binding","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Metabolism of steroids","Transport of bile 
salts and organic acids","metal ions and amine compounds","Platelet calcium homeostasis","Response to elevated platelet cytosolic Ca2+","PIP3 activates AKT signaling","Transcriptional regulation by RU
NX3","SUMO E3 ligases SUMOylate target proteins","FOXO-mediated transcription","LDL clearance","PPARA activates gene expression","Triglyceride catabolism","Transcriptional regulation by RUNX2","Leishm
ania parasite growth and survival","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Potential therapeutics for SARS","Golgi Associated Vesicle Biogenesis","Ethanol oxidation
","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","Netrin-1 signaling","Activation of NMDA receptors and postsynaptic events","Toll L
ike Receptor 5 (TLR5) Cascade","Class A/1 (Rhodopsin-like receptors)","Metabolism of steroid hormones","Bile acid and bile salt metabolism","Organic cation/anion/zwitterion transport","Elevation of cy
tosolic Ca2+ levels","Transcriptional regulation by RUNX1","Transcriptional Regulation by MECP2","Platelet degranulation","Negative regulation of the PI3K/AKT network","RUNX3 Regulates Immune Response
 and Cell Migration","SUMOylation of intracellular receptors","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","RUNX2 regulates bone development","Anti-inflammatory res
ponse favouring Leishmania parasite infection","Biosynthesis of maresins",Xenobiotics,"Mitotic Anaphase","Role of second messengers in netrin-1 signaling","Post NMDA receptor activation events","MyD88
 cascade initiated on plasma membrane","Amine ligand-binding receptors","Glucocorticoid biosynthesis","Synthesis of bile acids and bile salts","Organic cation transport","RUNX1 regulates estrogen rece
ptor mediated transcription","Androgen biosynthesis","MECP2 regulates neuronal receptors and channels",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","RUNX2 regulates osteoblast differentiation","AD
ORA2B mediated anti-inflammatory cytokines production","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","MAP kinase a
ctivation","Muscarinic acetylcholine receptors","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events m
ediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CATSPER1,CATSPER2,CATSPER3,CATSPER4,CYP17A1,ESR1,NR3C2,OPRK1,PGR,TRPC5}

> <broad_moa>
{"progesterone receptor agonist"}

> <synonyms>
{progesterone,57-83-0,57830,"Pregn-4-ene-3,20-dione","Pregn4ene3,20dione",Agolutin,Luteohormone,Crinone,"4-Pregnene-3,20-dione","4Pregnene3,20dione","Corpus luteum hormone",Syngesterone,Utrogestan,Lut
eol,Glanducorpin,Pregnenedione,Progesterol,Syngestrets,Corlutin,Cyclogest,Gesterol,Gestone,SAM001247039,Prestw-477,CPD000058345,Progesterone}

> <pdid>
PD001781

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5994}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 14 16  0  0  1  0            999 V2000
    0.9343    2.4890    0.0000 O   0  0
    0.0578    1.2718    0.0000 C   0  0
   -1.7149    1.9847    0.0000 C   0  0
   -2.7555    1.7535    0.0000 C   0  0
   -2.0040    0.8093    0.0000 C   0  0
    0.0000    0.1734    0.0000 C   0  0
    0.6359   -0.7900    0.0000 C   0  0  1  0  0  0
    1.2718    0.5973    0.0000 C   0  0
    2.6977    1.7535    0.0000 N   0  0
    3.8345    1.0791    0.0000 C   0  0
    3.5648   -0.7515    0.0000 C   0  0  2  0  0  0
    2.1581   -1.7535    0.0000 C   0  0
    2.7362   -0.4625    0.0000 C   0  0
    0.8286    0.3661    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
 11 10  1  6
 11 12  1  0
 12  7  1  0
 11 13  1  0
 13 14  1  0
 14  2  1  0
 14  6  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23525

> <plate>
PLATE 001

> <well>
H8

> <supplier_cmpd_name>
Cytisine

> <ctcr_id>
5379

> <supplier_cmpd_id>
T0479

> <smiles>
O=C1C=CC=C2[C@H]3CNC[C@H](C3)CN12

> <pd_targets>
{NACHRALPHA5,CHRNA1,MAPT,CHRNA3,CHRNB4,CHRNA4,CHRNB2,CHRNA7,CYP3A4,CHRNA10,CHRNA2,CHRNA5,CHRNA6,CHRNA9,CHRNB3,CHRNB1,CHRND,CHRNG,CYP1A2,LMNA}

> <pathway_gtopdb>
{"Ion channel","Other cytosolic protein",Enzyme,"Other nuclear protein","Ligand-gated ion channel","Cytochrome P450","Nicotinic acetylcholine receptor","Cytochrome P450 family 3","Cytochrome P450 fami
ly 1","Nicotinic acetylcholine receptor alpha subunit","Cytochrome P450 family 3A","Cytochrome P450 family 1A","Nicotinic acetylcholine receptor delta subunit","Nicotinic acetylcholine receptor beta s
ubunit","Cytochrome P450 3A4","Cytochrome P450 1A1"}

> <pathway_chembl>
{"Ion channels",Enzymes,"Ligand-gated ion channels","Cytochrome P450","Nicotinic acetylcholine receptors","CYP3 family","CYP1 family"}

> <pathway_reactome>
{"Neuronal System",Metabolism,"Cell Cycle","Transmission across Chemical Synapses","Metabolism of lipids","Biological oxidations",Mitotic,"Neurotransmitter receptors and postsynaptic signal transmissi
on","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","M Phase","Acetylcholine binding and downstream events","Activation of NMDA receptors and pos
tsynaptic events","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","Postsynaptic nicotinic acetylcholine receptors","Post NMDA recepto
r activation events","Biosynthesis of maresins",Xenobiotics,"Mitotic Anaphase","Highly calcium permeable postsynaptic nicotinic acetylcholine receptors","Activation of AMPK downstream of NMDARs","Bios
ynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Highly sodium permeable postsynaptic acetylcholine nicotinic receptors","Nuclear Envelope (NE) Reasse
mbly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{CHRNA2,CHRNA3,CHRNA4,CHRNA6,CHRNA7,CHRNB2,CHRNB4}

> <broad_moa>
{"acetylcholine receptor agonist"}

> <synonyms>
{"HSDB 3560",CYTISINE,485-35-8,485358,Baptitoxine,Sophorine,Laburnin,Cytisinicline,Baptitoxin,Cytiton,Tabex,Ulexin,(-)-Cytisine,()Cytisine,Citizin,Cytitone,Tsitizin,Ulexine,Cystisine,Cytizin,Tabax,Cyt
isin,"Cytisine (-)","Cytisine ()",UNII-53S5U404NU,UNII53S5U404NU,"6039 Sopharma",CHEBI:405,NSC407282,"NSC 407282"}

> <pdid>
PD000761

> <targets>
{nAChR}

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

> <pubchem_cids>
{10235}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.1904   -2.6376    0.0000 C   0  0
   -4.6588   -2.9478    0.0000 C   0  0
   -5.2521   -4.3116    0.0000 O   0  0
   -6.7433   -4.1499    0.0000 C   0  0
   -7.0504   -2.6817    0.0000 C   0  0
   -5.7489   -1.9360    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
 10 17  1  0
 17  7  2  0
 17 18  1  0
 18  2  1  0
 18 19  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23526

> <plate>
PLATE 001

> <well>
H9

> <supplier_cmpd_name>
Doxofylline

> <ctcr_id>
3414

> <supplier_cmpd_id>
T0480

> <smiles>
CN1C(=O)N(C)c2ncn(CC3OCCO3)c2C1=O

> <pd_targets>
{KMT2A,PDE2A,ADORA2A,ADRB2}

> <pathway_gtopdb>
{"Epigenetic regulator","Membrane receptor",Reader,"Family A G protein-coupled receptor",Bromodomain,"Small molecule receptor (family A GPCR)","Nucleotide-like receptor (family A GPCR)","Monoamine rec
eptor","Adenosine receptor","Adrenergic receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","G protein-coupled receptors","2.1.1.43 Histone methyltransferases (HMTs)","Adenosine receptors",Adrenoceptors}

> <pathway_reactome>
{"Gene expression (Transcription)",Disease,"RNA Polymerase II Transcription","Infectious disease","Generic Transcription Pathway","Leishmania infection","Transcriptional regulation by RUNX1","Leishman
ia parasite growth and survival","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Anti-inflammatory response favouring Leishmania parasite infection","ADORA2B m
ediated anti-inflammatory cytokines production"}

> <broad_targets>
{ADORA1,PDE4A,PDE4B,PDE4C,PDE4D}

> <broad_moa>
{"adenosine receptor antagonist"}

> <synonyms>
{69975-86-6,69975866,Doxophylline,Ansimar,Maxivent,Ventax,UNII-MPM23GMO7Z,UNIIMPM23GMO7Z,"ABC 12/3","7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione","7(1,3dioxolan2ylmethyl)1,3dimethylpurine
2,6dione","7-(1,3-Dioxolan-2-ylmethyl)theophylline","7(1,3Dioxolan2ylmethyl)theophylline",MPM23GMO7Z,Dioxyfilline,Theophylline,7-(1,7(1,3-dioxolan-,3dioxolan,T0480,S4164,Prestw-1136,Doxofylline}

> <pdid>
PD001310

> <targets>
{Adenosine Receptor,Phosphodiesterase (PDE)}

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

> <pubchem_cids>
{50942}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 13 13  0  0  1  0            999 V2000
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2570    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    1.2948   -3.7516    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12  6  1  0
  1 13  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23527

> <plate>
PLATE 001

> <well>
H10

> <supplier_cmpd_name>
Tyrosine

> <ctcr_id>
10983

> <supplier_cmpd_id>
T0493

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

> <pd_targets>
{TTL,SLC7A5,TH,KMT2A,MEN1}

> <pathway_gtopdb>
{Enzyme,Transporter,Ligase,"Electrochemical transporter",Oxidoreductase,"SLC superfamily of solute carriers","SLC03 and SLC07 families of heteromeric amino acid transporters (HATs)","SLC07 Cationic am
ino acid transporter/glycoprotein-associated family","Epigenetic regulator",Reader,Bromodomain}

> <pathway_chembl>
{Transporters,Enzymes,"SLC superfamily of solute carriers","Amino acid hydroxylases","SLC3 and SLC7 families of heteromeric amino acid transporters (HATs)","SLC7 family"}

> <pathway_reactome>
{"Metabolism of proteins","Transport of small molecules",Metabolism,"Post-translational protein modification","SLC-mediated transmembrane transport","Metabolism of amino acids and derivatives","Carbox
yterminal post-translational modifications of tubulin","Transport of inorganic cations/anions and amino acids/oligopeptides","Metabolism of amine-derived hormones","Amino acid transport across the pla
sma membrane","Catecholamine biosynthesis"}

> <broad_targets>
{TAT,TH,YARS,YARS2}

> <broad_moa>
{}

> <synonyms>
{L-tyrosine,Ltyrosine,tyrosine,60-18-4,60184,(S)-Tyrosine,(S)Tyrosine,p-Tyrosine,pTyrosine,L-p-Tyrosine,LpTyrosine,H-Tyr-OH,HTyrOH,"(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid","(2S)2amino3(4hydrox
yphenyl)propanoic acid",4-Hydroxy-L-phenylalanine,4HydroxyLphenylalanine,"Tyrosinum (Latin)","Tyrosine (VAN)","Tirosina (Spanish)",L-(-)-Tyrosine,L()Tyrosine,3-(4-Hydroxyphenyl)-L-al,3(4Hydroxyphenyl)
Lal,T0493,Tyrosine}

> <pdid>
PD007194

> <targets>
{"Amino Acids and Derivatives"}

> <classes>
{Others}

> <pubchem_cids>
{6057}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  8  8  0  0  0  0            999 V2000
    1.6317   -2.2458    0.0000 C   0  0
    0.7500   -1.0323    0.0000 N   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
    0.0000    2.7760    0.0000 O   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6317   -2.2458    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  2  1  0
  7  8  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23528

> <plate>
PLATE 001

> <well>
H11

> <supplier_cmpd_name>
Creatinine

> <ctcr_id>
12173

> <supplier_cmpd_id>
T0496

> <smiles>
CN1CC(=O)N=C1N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"creatinine tautomer",Creatinine-(methyl-13C),Creatinine(methyl13C),krebiozen,1173022-95-1,1173022951,DTXSID8045987,AMY8979,1-methyl-2-amino-imidazol-4-one,1methyl2aminoimidazol4one,HY-B0504,HYB0504,
2-imino-1-methyl-4-imidazolidinone,2imino1methyl4imidazolidinone,"EINECS 200-466-7","EINECS 2004667","NSC 13123",DB11846,"4-ACETYL-2,4-DICHLOROPHENYLETHER","4ACETYL2,4DICHLOROPHENYLETHER",AK1,T0496,Cr
eatinine}

> <pdid>

> <targets>
{"Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{137319715}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  9  9  0  0  1  0            999 V2000
    1.6281   -2.2462    0.0000 C   0  0
    1.0161   -3.6157    0.0000 O   0  0
    0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
    1.2135    0.3943    0.0000 N   0  0
    0.0000    1.2760    0.0000 C   0  0
    0.0000    2.7760    0.0000 O   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
    3.1202   -2.0921    0.0000 O   0  0
  1  2  2  0
  3  1  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  3  1  0
  1  9  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23529

> <plate>
PLATE 002

> <well>
A2

> <supplier_cmpd_name>
L-Pyroglutamic acid

> <ctcr_id>
13448

> <supplier_cmpd_id>
T0507

> <smiles>
C(=O)([C@H]1NC(=O)CC1)O

> <pd_targets>
{LMNA,AMPC}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ADAM28,AMY1A,AMY2A,AMY2B,ANG,CCL8,HCRT,IGLC1,KRTAP5-2,TFF2,VEGFA}

> <broad_moa>
{}

> <synonyms>
{"PYROGLUTAMIC ACI","L-Pyroglutamic acid","LPyroglutamic acid",98-79-3,98793,"Pidolic acid","Pyroglutamic acid",H-Pyr-OH,HPyrOH,5-oxo-L-proline,5oxoLproline,"(S)-5-Oxopyrrolidine-2-carboxylic Acid","(
S)5Oxopyrrolidine2carboxylic Acid","(2S)-5-oxopyrrolidine-2-carboxylic acid","(2S)5oxopyrrolidine2carboxylic acid",Pyroglutamate,L-5-Oxoproline,L5Oxoproline,"L-Proline, 5-oxo-","LProline, 5oxo",5-OXOP
ROLIN,5OXOPROLIN,T0507,T4814,"D-Pyroglutamic acid"}

> <pdid>
PD000152

> <targets>
{"Unusual Amino Acids"}

> <classes>
{Others}

> <pubchem_cids>
{7405}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  7  6  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.4992    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23530

> <plate>
PLATE 002

> <well>
A3

> <supplier_cmpd_name>
4-Aminobutyric acid

> <ctcr_id>
5890

> <supplier_cmpd_id>
T0508

> <smiles>
NCCCC(O)=O

> <pd_targets>
{GABBR1,GABBR2,SLC6A1,SLC6A11,SLC6A12,SLC6A13,GABRA2,GABRR1,GABRR3,GABRA3,CYP1A2,GABRB2,GABRG2,GABRA1,GABRA4,GABRA5,GABRA6,GABRB1,GABRB3,GABRD,GABRE,GABRG1,GABRG3,GABRP,GABRQ,LMNA,BLM,NPSR1,KCTD12,KCT
D16,KCTD8,THRB,HDAC1,HDAC10,HDAC11,HDAC2,HDAC3,HDAC4,HDAC5,HDAC6,HDAC7,HDAC8,HDAC9,GABRR2,HCAR1,SLC52A2}

> <pathway_gtopdb>
{"Membrane receptor",Transporter,"Ion channel",Enzyme,"Other nuclear protein","Transcription factor","Epigenetic regulator","Family C G protein-coupled receptor","Electrochemical transporter","Ligand-
gated ion channel","Cytochrome P450","Family A G protein-coupled receptor","Nuclear receptor",Eraser,"Small molecule receptor (family C GPCR)","SLC superfamily of solute carriers","GABA-A receptor","C
ytochrome P450 family 1","Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","Histone deacetylase","Neurotransmitter receptor (family C GPCR)","SLC06 neurotransmitter transporter
 family","Cytochrome P450 family 1A","Short peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group A","HDAC class I","GABA-B receptor","Cytochrome P450 1A1","Neuropeptide recept
or","Nuclear hormone receptor subfamily 1 group A member 2","Small molecule receptor (family A GPCR)","Carboxylic acid receptor","Hydroxycarboxylic acid receptor"}

> <pathway_chembl>
{Receptors,"Ion channels",Transporters,Enzymes,"G protein-coupled receptors","Ligand-gated ion channels","SLC superfamily of solute carriers","Cytochrome P450","Nuclear hormone receptors","GABA<sub>B<
/sub> receptors","GABA<sub>A</sub> receptors","SLC6 neurotransmitter transporter family","CYP1 family","Neuropeptide S receptor","1A. Thyroid hormone receptors","GABA transporter subfamily","Hydroxyca
rboxylic acid receptors","SLC52 family of riboflavin transporters"}

> <pathway_reactome>
{"Neuronal System",Metabolism,"Cell Cycle","DNA Repair",Disease,"Metabolism of proteins","Transmission across Chemical Synapses","Biological oxidations",Mitotic,"DNA Double-Strand Break Repair","Infec
tious disease","Post-translational protein modification","Neurotransmitter receptors and postsynaptic signal transmission","Neurotransmitter release cycle","Phase I - Functionalization of compounds","
M Phase","Homology Directed Repair","Leishmania infection",SUMOylation,"GABA receptor activation","GABA synthesis",release,"reuptake and degradation","Cytochrome P450 - arranged by substrate type","Mi
totic Metaphase and Anaphase","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Leishmania parasite growth and survival","SUMO E3 ligases SUMOylate target proteins","Reupt
ake of GABA","GABA B receptor activation",Xenobiotics,"Mitotic Anaphase","HDR through Homologous Recombination (HRR)","Anti-inflammatory response favouring Leishmania parasite infection","SUMOylation 
of intracellular receptors","Activation of GABAB receptors","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembly","Homologous DNA Pairing and Strand Exc
hange","ADORA2B mediated anti-inflammatory cytokines production","Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic ph
ase of homologous DNA pairing and strand exchange","Signal Transduction","Signaling by GPCR","Metabolism of vitamins and cofactors","GPCR ligand binding","Metabolism of water-soluble vitamins and cofa
ctors","Class A/1 (Rhodopsin-like receptors)","Vitamin B2 (riboflavin) metabolism","Hydroxycarboxylic acid-binding receptors"}

> <broad_targets>
{GABBR1,GABBR2,GABRA1,GABRA2,GABRA3,GABRA5,GABRB2,GABRG2,GATM,KCTD12,KCTD16,KCTD8,SLC6A1}

> <broad_moa>
{"benzodiazepine receptor agonist"}

> <synonyms>
{"AMMAAMINOBUTYRIC ACI","4-aminobutyric acid","4aminobutyric acid","4-Aminobutanoic acid","4Aminobutanoic acid","gamma-aminobutyric acid","gammaaminobutyric acid",GABA,56-12-2,56122,"Piperidic acid","
Piperidinic acid",Aminalon,"butanoic acid, 4-amino-","butanoic acid, 4amino",Gaballon,Gammalon,Mielogen,Gammalone,Mielomade,Gamarex,Gammasol,Gammar,Rea,T0508,1500678,"4-Aminobutyric acid","gamma-AMINO
BUTYRIC ACID"}

> <pdid>
PD002827

> <targets>
{}

> <classes>
{antihypertensive}

> <pubchem_cids>
{119,6992099}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 33 35  0  0  1  0            999 V2000
    7.6968    2.6232    0.0000 Cl  0  0
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    3.8976   -0.7553    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    3.8971    0.7500    0.0000 O   0  0
    2.5981    3.0000    0.0000 C   0  0
    3.8971    3.7500    0.0000 C   0  0
    5.1961    3.0001    0.0000 C   0  0
    3.8971    5.2500    0.0000 C   0  0
    5.1961    6.0001    0.0000 C   0  0
    5.1961    7.5001    0.0000 C   0  0
    3.8970    8.2500    0.0000 C   0  0
    2.5980    7.5000    0.0000 C   0  0
    1.2990    8.2500    0.0000 O   0  0
    2.5980    6.0000    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 O   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0031    0.0000 O   0  0
   -3.8976   -0.7554    0.0000 N   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 12  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21  9  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 24  6  1  0
 24 25  1  6
 24 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  3
 29  5  1  0
 29 30  1  0
 28 31  1  0
 31 32  2  0
 31 33  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23531

> <plate>
PLATE 002

> <well>
A4

> <supplier_cmpd_name>
Methacycline hydrochloride

> <ctcr_id>
3354

> <supplier_cmpd_id>
T0518

> <smiles>
Cl.CN(C)C1C2C(O)C3C(=C)c4cccc(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"METHACYCLINE HYDROCHLORIDE",3963-95-9,3963959,"Methacycline HCl",Rondomycin,"Metacycline hydrochloride",Adriamicina,Ciclobiotic,Germiciclin,Metadomus,Londomycin,UNII-9GJ0N7ZAP0,UNII9GJ0N7ZAP0,"Metha
cycline (hydrochloride)",C22H23ClN2O8,9GJ0N7ZAP0,C,1501104,Prestw-964,"Methacycline hydrochloride"}

> <pdid>
PD013171

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{54685047}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 59 64  0  0  0  0            999 V2000
   10.2943    0.3770    0.0000 N   0  0
    1.2636   -2.2496    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    2.5801    0.0303    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981    0.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -4.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 O   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 C   0  0
   -7.7942   -3.0000    0.0000 C   0  0
   -9.0933   -3.7501    0.0000 C   0  0
   -9.0565   -2.2505    0.0000 C   0  0
   -9.0933   -5.2501    0.0000 C   0  0
   -7.7942   -6.0000    0.0000 C   0  0
   -6.4952   -5.2500    0.0000 C   0  0
   -6.4952   -6.7500    0.0000 C   0  0
   -5.1961   -6.0000    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -3.0311   -4.2500    0.0000 C   0  0
  -10.3567   -4.5216    0.0000 C   0  0
  -10.2827   -6.0198    0.0000 O   0  0
  -11.6914   -3.8371    0.0000 O   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0039    0.0000 C   0  0
    1.2934    3.7495    0.0000 O   0  0
    1.2883    5.2495    0.0000 C   0  0
    2.5847    6.0040    0.0000 C   0  0
    2.5795    7.5040    0.0000 O   0  0
    3.8863    5.2585    0.0000 C   0  0
    5.1828    6.0130    0.0000 O   0  0
    3.8915    3.7585    0.0000 C   0  0
    5.1924    3.0100    0.0000 O   0  0
    6.4915    3.7614    0.0000 C   0  0
    6.4873    5.2615    0.0000 O   0  0
    7.7842    6.0152    0.0000 C   0  0
    9.0854    5.2689    0.0000 C   0  0
   10.3823    6.0225    0.0000 O   0  0
    9.0896    3.7689    0.0000 C   0  0
   10.3908    3.0226    0.0000 O   0  0
    7.7927    3.0152    0.0000 C   0  0
    7.7970    1.5152    0.0000 O   0  0
    7.7769    7.5160    0.0000 C   0  0
    9.0725    8.2719    0.0000 O   0  0
    6.9087    8.0123    0.0000 O   0  0
   -0.0156    5.9928    0.0000 C   0  0
   -0.0234    7.4927    0.0000 O   0  0
   -1.3110    5.2364    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15  8  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 20  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 13  1  0
 30 19  1  0
 30 31  1  0
 22 32  1  0
 32 33  1  0
 32 34  2  0
  5 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 36  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  1  0
 52 45  1  0
 52 53  1  0
 47 54  1  0
 54 55  1  0
 54 56  2  0
 38 57  1  0
 57 58  1  0
 57 59  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23532

> <plate>
PLATE 002

> <well>
A5

> <supplier_cmpd_name>
Diammonium Glycyrrhizinate

> <ctcr_id>
3547

> <supplier_cmpd_id>
T0522

> <smiles>
N.CC1(C)C(CCC2(C)C1CCC3(C)C2C(=O)C=C4C5CC(C)(CCC5(C)CCC34C)C(O)=O)OC6OC(C(O)C(O)C6OC7OC(C(O)C(O)C7O)C(O)=O)C(O)=O

> <pd_targets>
{ABCC2,HMGB1,HSD11B1,HSD11B2,SLCO1B3,SLCO1B1,SLCO1B2,TNF,CASP3,LPL}

> <pathway_gtopdb>
{Transporter,"Unclassified protein",Enzyme,"Secreted protein","Primary active transporter",Protease,Oxidoreductase,"Electrochemical transporter",Hydrolase,"ATP-binding cassette","Cysteine protease","S
LC superfamily of solute carriers","ABCC subfamily","Cysteine protease CA clan","SLC21/SLCO family of organic anion transporting polypeptides","Cysteine protease CD clan","Cysteine protease C1A family
","Cysteine protease C14 family","Cysteine protease C14A subfamily"}

> <pathway_chembl>
{Transporters,Enzymes,"ATP-binding cassette transporter family","1.-.-.- Oxidoreductases","SLC superfamily of solute carriers","Peptidases and proteinases","ABCC subfamily","SLCO family of organic ani
on transporting polypeptides","CD: Cysteine (C) Peptidases","C14: Caspase"}

> <pathway_reactome>
{Disease,"Immune System",Metabolism,"Programmed Cell Death","Disorders of transmembrane transporters","Innate Immune System","Metabolism of lipids","Cytokine Signaling in Immune system",Apoptosis,"Met
abolism of vitamins and cofactors","ABC transporter disorders","Toll-like Receptor Cascades","Metabolism of steroids","Signaling by Interleukins","Intrinsic Pathway for Apoptosis","Metabolism of fat-s
oluble vitamins","Defective ABCC2 causes DJS","Toll Like Receptor 5 (TLR5) Cascade","Metabolism of steroid hormones","Bile acid and bile salt metabolism","Interleukin-10 signaling","Apoptotic factor-m
ediated response","Retinoid metabolism and transport","MyD88 cascade initiated on plasma membrane","Glucocorticoid biosynthesis","Recycling of bile acids and salts","Cytochrome c-mediated apoptotic re
sponse","TAK1 activates NFkB by phosphorylation and activation of IKKs complex","Activation of caspases through apoptosome-mediated cleavage"}

> <broad_targets>
{HSD11B1,HSD11B2,SLCO1B1,SLCO1B3}

> <broad_moa>
{"thrombin inhibitor"}

> <synonyms>
{"Glycyrrhizic Acid, NH4+","Glycyrrhizin, Ammonium Salt",NSC2800,"AMMONIUM GLYCYRRHIZINATE",Stearoptenes,"Glycyrrhizic acid, ammonium salt",53956-04-0,53956040,"Glycyrrhizinic acid, ammonium salt (1:1
)",CHEMBL4436500,1406-57-1,1406571,1407-03-0,1407030,B,T0522,T6384,T2741,S2376,"Diammonium Glycyrrhizinate","Ammonium Glycyrrhizinate",Glycyrrhizin}

> <pdid>
PD000479

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{16760471,5351452,75059482}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    3.8794    3.7535    0.0000 O   0  0
    5.1821    3.0099    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    3.8939    0.7546    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    5.2007   -1.4909    0.0000 C   0  0
    5.2059   -2.9909    0.0000 O   0  0
    6.4972   -0.7364    0.0000 C   0  0
    7.7988   -1.4819    0.0000 O   0  0
    6.4920    0.7636    0.0000 C   0  0
    7.7884    1.5180    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15  9  2  0
 15 16  1  0
 16 17  2  0
 17  7  1  0
 17 18  1  0
  5 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23  3  1  0
 23 24  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23533

> <plate>
PLATE 002

> <well>
A6

> <supplier_cmpd_name>
Esculin

> <ctcr_id>
7835

> <supplier_cmpd_id>
T2885

> <smiles>
OCC1OC(Oc2cc3C=CC(=O)Oc3cc2O)C(O)C(O)C1O

> <pd_targets>
{ERAP1,KMT2A,MEN1,HSD17B10,CASP7,RORC,CASP1,ALDH1A1,FFP,HPGD,IMPA1,AR}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Transcription factor",Protease,Reader,Oxidoreductase,"Nuclear receptor",Transferase,Hydrolase,"Metallo protease",Bromodomain,"Cysteine protease","Nuclear hormone recept
or subfamily 1","Nuclear hormone receptor subfamily 3","Metallo protease MAE clan","Cysteine protease CD clan","Cysteine protease CA clan","Nuclear hormone receptor subfamily 1 group F","Nuclear hormo
ne receptor subfamily 3 group C","Metallo protease M1 family","Cysteine protease C14 family","Cysteine protease C1A family","Nuclear hormone receptor subfamily 1 group F member 3","Nuclear hormone rec
eptor subfamily 3 group C member 4"}

> <pathway_chembl>
{Enzymes,Receptors,"Peptidases and proteinases","Nuclear hormone receptors","Eicosanoid turnover","Inositol phosphate turnover","MA: Metallo (M) Peptidases","CD: Cysteine (C) Peptidases","1F. Retinoic
 acid-related orphans","Prostaglandin synthases","Inositol monophosphatase","Steroid hormone receptors","M1: Aminopeptidase N","C14: Caspase","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Immune System",Metabolism,"Programmed Cell Death","Gene expression (Transcription)","Adaptive Immune System","Metabolism of amino acids and derivatives",Apoptosis,"RNA Polymerase II Transcription","
Biological oxidations","Metabolism of lipids","Inositol phosphate metabolism","Class I MHC mediated antigen processing & presentation","Branched-chain amino acid catabolism","Intrinsic Pathway for Apo
ptosis","Generic Transcription Pathway","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Synthesis of IP2",IP,"and Ins in the cytosol","Antigen P
resentation: Folding","assembly and peptide loading of class I MHC","Apoptotic factor-mediated response","Transcriptional regulation by RUNX3","Transcriptional Regulation by TP53","Ethanol oxidation",
"Biosynthesis of DHA-derived SPMs","Transcriptional regulation by RUNX2","Cytochrome c-mediated apoptotic response","RUNX3 Regulates Immune Response and Cell Migration","TP53 Regulates Transcription o
f Cell Death Genes","Biosynthesis of D-series resolvins","RUNX2 regulates bone development","Activation of caspases through apoptosome-mediated cleavage","TP53 Regulates Transcription of Caspase Activ
ators and Caspases","RUNX2 regulates osteoblast differentiation"}

> <broad_targets>
{}

> <broad_moa>
{antioxidant}

> <synonyms>
{CHEMBL4303240,ZINC1069091,SW219270-1,SW2192701,S2258,Esculin}

> <pdid>
PD014033

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5498067}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 20 23  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.1882   -2.6402    0.0000 O   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1072    0.0000    0.0000 C   0  0
   -6.0557    1.1393    0.0000 C   0  0
   -5.6963    2.5956    0.0000 O   0  0
   -7.4408    0.5657    0.0000 C   0  0
   -8.7946    1.2118    0.0000 C   0  0
  -10.0310    0.3624    0.0000 C   0  0
   -9.9136   -1.1330    0.0000 C   0  0
   -8.5599   -1.7791    0.0000 C   0  0
   -7.3235   -0.9297    0.0000 C   0  0
   -5.8659   -1.2803    0.0000 N   0  0
   -2.7248    1.2135    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
 19 10  1  0
  9 20  1  0
 20  4  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23534

> <plate>
PLATE 002

> <well>
A7

> <supplier_cmpd_name>
Indigo

> <ctcr_id>
13699

> <supplier_cmpd_id>
T2847

> <smiles>
c1ccc2c(c1)C(=O)/C(=C\1/C(=O)c3ccccc3N1)/N2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{INDIGO,482-89-3,482893,Indigotin,"Indigo Blue","Vat blue 1",Cystoceva,Diindogen,"Pigment Blue 66","Vulcafix Blue R","Indigo Pure BASF","Indigo Ciba","Indigo Synthetic","Synthetic Indigo","Indigo J","
Indigo N","Indigo P","Indigo Powder W","Vulcafor Blue A",T2847,Indigo}

> <pdid>
PD056279

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{10215}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 11 12  0  0  1  0            999 V2000
   -2.2322    1.5121    0.0000 C   0  0
   -3.2310    0.3930    0.0000 C   0  0
   -4.6860    0.7580    0.0000 C   0  0
   -3.2310   -1.9430    0.0000 C   0  0  2  0  0  0
   -4.5628   -2.3141    0.0000 C   0  0
   -3.8642   -1.1134    0.0000 C   0  0
   -2.4451   -0.7641    0.0000 C   0  0  2  0  0  0
   -2.4728   -2.2638    0.0000 C   0  0
   -1.2226   -1.1134    0.0000 C   0  0
    0.1650   -0.5436    0.0000 O   0  0
   -1.8993   -2.3141    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  1
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  1
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11  4  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23535

> <plate>
PLATE 002

> <well>
A8

> <supplier_cmpd_name>
Camphor

> <ctcr_id>
2838

> <supplier_cmpd_id>
T2952

> <smiles>
CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2

> <pd_targets>
{TRPV1,TRPV3,TRPA1,TRPM8,ALDH1A1,LMNA,ACHE,CAMC,MAPT,RORC}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Transient receptor potential channel",Enzyme,"Other nuclear protein",Oxidoreductase,Hydrolase,"Cytochrome P450","Cytochrome P450 CAM family","Other cytosoli
c protein","Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Transient Receptor Potential channels",Enzymes,"Acetylcholine turnover",Receptors,"Nuclear hormone receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Transport of small molecules","Ion channel transport","Stimuli-sensing channels","TRP channels",Metabolism,"Cell Cycle","Biological oxidations",Mitotic,"Metabolism of lipids","Phase I - Functionaliz
ation of compounds","M Phase","Phospholipid metabolism","Ethanol oxidation","Mitotic Metaphase and Anaphase","Glycerophospholipid biosynthesis","Mitotic Anaphase","Synthesis of PC","Nuclear Envelope (
NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation","Neuronal System","Gene expression (Transcription)","Transmission across Chemical Synapses","RNA Polymerase II Transcription","Neurotr
ansmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway","Activation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX3","Post NMDA recept
or activation events","RUNX3 Regulates Immune Response and Cell Migration","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
{TRPV1}

> <broad_moa>
{"TRPV activator"}

> <synonyms>
{D-CAMPHOR,DCAMPHOR,(+)-Camphor,(+)Camphor,(R)-Camphor,(R)Camphor,(R)-(+)-Camphor,(R)(+)Camphor,464-49-3,464493,"(1R,4R)-1,7,7-trimethylbicyclo(2.2.1)heptan-2-one","(1R,4R)1,7,7trimethylbicyclo(2.2.1)
heptan2one",(1R)-(+)-Camphor,(1R)(+)Camphor,(+)-Bornan-2-one,(+)Bornan2one,DL-Camphor,DLCamphor,"(1R,4R)-camphor","(1R,4R)camphor",Camphor(D),"Camphor (1R)",Camphora,d-2-Bornanone,d2Bornanone,(+)-2-Bo
rnanone,(+)2Bornanone,T0882,T2952,TMS2262,1500156,D-Camphor,Camphor,(-)-CAMPHOR,"CAMPHOR (1R)"}

> <pdid>
PD002447

> <targets>
{Influenza Virus,TRP Channel}

> <classes>
{analgesic,antiinfective,antipruritic,Anti-infection,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{159055}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  2  3
 10  4  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23536

> <plate>
PLATE 002

> <well>
A9

> <supplier_cmpd_name>
4-Hydroxybenzoic acid

> <ctcr_id>
12189

> <supplier_cmpd_id>
T2989

> <smiles>
OC(=O)C1=CC=C(O)C=C1

> <pd_targets>
{CA2,CA6,CA3,CA1,CA5A,CA13,CA4,CA12,CA9,CA5B,CA7,CA14,CA15,EGFR,TYR}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Lyase,Kinase,Oxidoreductase,"Family A G protein-coupled receptor","Protein Kinase","Small molecule receptor (family A GPCR)","TK protein kinase group","Monoamine receptor",
"Tyrosine protein kinase EGFR family","Dopamine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Carbonic anhydrases","Catalytic receptors","1.-.-.- Oxidoreductases","G protein-coupled receptors","Receptor kinases","Dopamine receptors","TK: Tyrosine kinase","Receptor tyrosine 
kinases (RTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{"Transport of small molecules",Metabolism,"Immune System","Cellular responses to external stimuli","Signal Transduction",Disease,"O2/CO2 exchange in erythrocytes","Reversible hydration of carbon diox
ide","Cytokine Signaling in Immune system","Cellular responses to stress","Signaling by GPCR","Metabolism of amino acids and derivatives","Infectious disease","Erythrocytes take up carbon dioxide and 
release oxygen","Signaling by Interleukins","Cellular response to hypoxia","GPCR downstream signalling","Melanin biosynthesis","Leishmania infection","Interleukin-12 family signaling","Regulation of g
ene expression by Hypoxia-inducible Factor","G alpha (q) signalling events","Leishmania parasite growth and survival","Interleukin-12 signaling","Gastrin-CREB signalling pathway via PKC and MAPK","Ant
i-inflammatory response favouring Leishmania parasite infection","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","EGFR Transactivation by Gastrin","ADORA2B mediate
d anti-inflammatory cytokines production"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"HYDROXYBENZOIC ACI","4-HYDROXYBENZOIC ACID","4HYDROXYBENZOIC ACID",99-96-7,99967,"p-Hydroxybenzoic acid","pHydroxybenzoic acid",4-Carboxyphenol,4Carboxyphenol,"Benzoic acid, 4-hydroxy-","Benzoic aci
d, 4hydroxy","p-Salicylic acid","pSalicylic acid","para-Hydroxybenzoic acid","paraHydroxybenzoic acid","Benzoic acid, p-hydroxy-","Benzoic acid, phydroxy",4-Hydroxybenzoesaeure,4Hydroxybenzoesaeure,"4
-hydroxy benzoic acid","4hydroxy benzoic acid",p-Oxybenzoe,pOxybenzoe,T2989,"4-Hydroxybenzoic acid"}

> <pdid>
PD006469

> <targets>
{Antibacterial}

> <classes>
{Microbiology&virology}

> <pubchem_cids>
{135}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 13 13  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3032    3.7490    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  5  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23537

> <plate>
PLATE 002

> <well>
A10

> <supplier_cmpd_name>
Methyl Vanillate

> <ctcr_id>
11672

> <supplier_cmpd_id>
T2818

> <smiles>
COC(=O)c1cc(OC)c(O)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Methyl vanillate","Methyl 4-hydroxy-3-methoxybenzoate","Methyl 4hydroxy3methoxybenzoate",3943-74-6,3943746,"Methyl 3-methoxy-4-hydroxybenzoate","Methyl 3methoxy4hydroxybenzoate","Vanillic acid, meth
yl ester","4-Hydroxy-3-methoxybenzoic acid methyl ester","4Hydroxy3methoxybenzoic acid methyl ester","BENZOIC ACID, 4-HYDROXY-3-METHOXY-, METHYL ESTER","BENZOIC ACID, 4HYDROXY3METHOXY, METHYL ESTER",M
ethy,T2818,"Methyl Vanillate"}

> <pdid>
PD004190

> <targets>
{Wnt}

> <classes>
{"Cytoskeletal Signaling","Stem Cells"}

> <pubchem_cids>
{19844}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 14 14  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3032    3.7490    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  6  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23538

> <plate>
PLATE 002

> <well>
A11

> <supplier_cmpd_name>
Ethyl Vanillate

> <ctcr_id>
13360

> <supplier_cmpd_id>
T2929

> <smiles>
CCOC(=O)c1cc(OC)c(O)cc1

> <pd_targets>
{HSD17B2}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"1.-.-.- Oxidoreductases"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of steroids","Metabolism of steroid hormones","Estrogen biosynthesis"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Ethyl vanillate","Ethyl 4-hydroxy-3-methoxybenzoate","Ethyl 4hydroxy3methoxybenzoate",617-05-0,617050,"VANILLIC ACID, ETHYL ESTER","4-Hydroxy-3-methoxybenzoic acid ethyl ester","4Hydroxy3methoxybenz
oic acid ethyl ester","Benzoic acid, 4-hydroxy-3-methoxy-, ethyl ester","Benzoic acid, 4hydroxy3methoxy, ethyl ester",UNII-V38JK4Z93O,UNIIV38JK4Z93O,"3-Methoxy-4-hydroxybenzoic acid","3Methoxy4hydroxy
benzoic acid",T2929,"Ethyl Vanillate"}

> <pdid>
PD056338

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{12038}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0031    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  2  0
 11  3  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23539

> <plate>
PLATE 002

> <well>
B2

> <supplier_cmpd_name>
Vanillyl Alcohol

> <ctcr_id>
13700

> <supplier_cmpd_id>
T2860

> <smiles>
COc1c(O)ccc(CO)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Vanillyl alcohol","4-Hydroxy-3-methoxybenzyl alcohol","4Hydroxy3methoxybenzyl alcohol","4 Hydroxy 3 methoxybenzyl alcohol",498-00-0,498000,"498 00 0",4-(Hydroxymethyl)-2-methoxyphenol,4(Hydroxymethy
l)2methoxyphenol,"4 (Hydroxymethyl) 2",T2860,"Vanillyl Alcohol"}

> <pdid>
PD055570

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{62348}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 14 14  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8926    3.7566    0.0000 O   0  0
    1.2948    3.7517    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0031    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 11 14  2  0
 14  3  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23540

> <plate>
PLATE 002

> <well>
B3

> <supplier_cmpd_name>
Acetylvanillin

> <ctcr_id>
13701

> <supplier_cmpd_id>
T2977

> <smiles>
COc1c(OC(=O)C)ccc(C=O)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Vanillin acetate","4-Formyl-2-methoxyphenyl acetate","4Formyl2methoxyphenyl acetate",881-68-5,881685,4-Acetoxy-3-methoxybenzaldehyde,4Acetoxy3methoxybenzaldehyde,Acetylvanillin,Acetovanillin,"Vanill
in, acetate",4-O-Acetylvanillin,4OAcetylvanillin,O-Acetylvanillin,OAcetylvanillin,"BENZALDEHYDE, 4-(ACETYLOXY)-3-METHOXY-","BENZALDEHYDE, 4(ACETYLOXY)3METHOXY",3-methoxy-4-acetoxy,3methoxy4acetoxy,T29
77}

> <pdid>
PD056503

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{61229}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 15 15  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8926    3.7566    0.0000 O   0  0
    1.2948    3.7517    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0031    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  5 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 12 15  2  0
 15  4  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23541

> <plate>
PLATE 002

> <well>
B4

> <supplier_cmpd_name>
Ethyl vanillin acetate

> <ctcr_id>
13702

> <supplier_cmpd_id>
T2948

> <smiles>
CCOc1c(OC(=O)C)ccc(C=O)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"2-ethoxy-4-formylphenyl acetate","2ethoxy4formylphenyl acetate",72207-94-4,72207944,4-Acetoxy-3-ethoxybenzaldehyde,4Acetoxy3ethoxybenzaldehyde,"Ethyl vanillin acetate","(2-ethoxy-4-formylphenyl) ace
tate","(2ethoxy4formylphenyl) acetate","Benzaldehyde, 4-(acetyloxy)-3-ethoxy-","Benzaldehyde, 4(acetyloxy)3ethoxy","4-formyl-2-ethoxyphenyl ethanoate","4formyl2ethoxyphenyl ethanoate",MFCD01666413,BRN
,T2948}

> <pdid>
PD056350

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{155708}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 12 11  0  0  1  0            999 V2000
    0.0007    0.0004    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0  1  0  0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0  2  0  0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0  1  0  0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.5000    0.7500    0.0000 C   0  0  2  0  0  0
    6.5000    2.2500    0.0000 O   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0992    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  6
  5  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23542

> <plate>
PLATE 002

> <well>
B5

> <supplier_cmpd_name>
Dulcitol

> <ctcr_id>
1520

> <supplier_cmpd_id>
T0529

> <smiles>
OC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{D-Iditol,DIditol,Iditol,25878-23-3,25878233,"(2R,3S,4S,5R)-hexane-1,2,3,4,5,6-hexol","(2R,3S,4S,5R)hexane1,2,3,4,5,6hexol",D-Idit,DIdit,UNII-82FOM4R7CD,UNII82FOM4R7CD,82FOM4R7CD,24557-79-7,24557797,"
Iditol, D-","Iditol, D",9001-32-5,9001325,"EINECS 246-314-3","EINECS 2463143","Iditol, DL-","Iditol, DL",SCHEMBL16549,CHEBI:17459,HMS3264A12,Pharmakon1600-01300043,Pharmakon160001300043,ZINC5131989,MF
CD09,T0332,T0414,T0529,T4959,T3756,1300043,D-Sorbitol,D-Mannitol,Dulcitol,Mannitol,Allitol,SORBITOL}

> <pdid>
PD000463

> <targets>
{}

> <classes>
{"sweetening agent and humectant"}

> <pubchem_cids>
{90540}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 17 19  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  2  1  0
 11  6  1  0
  4 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23543

> <plate>
PLATE 002

> <well>
B6

> <supplier_cmpd_name>
Flavanone

> <ctcr_id>
8051

> <supplier_cmpd_id>
T0530

> <smiles>
O=C1CC(Oc2ccccc12)c3ccccc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{FLAVANONE,2-Phenylchroman-4-one,2Phenylchroman4one,487-26-3,487263,"2,3-Dihydroflavone","2,3Dihydroflavone",4-Flavanone,4Flavanone,2-Phenyl-4-chromanone,2Phenyl4chromanone,"2,3-Dihydro-2-phenyl-4H-1-
benzopyran-4-one","2,3Dihydro2phenyl4H1benzopyran4one","4H-1-Benzopyran-4-one, 2,3-dihydro-2-phenyl-","4H1Benzopyran4one, 2,3dihydro2phenyl",NSC-50393,NSC50393,"2-Phenyl-2,3-dihydro-4H-chromen-4-one",
"2Phenyl2,3dihydro4Hchromen4one",2,3-Dih,3Dih,T0530,Flavanone}

> <pdid>
PD047514

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{10251}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 14 14  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8912   -5.2570    0.0000 O   0  0
   -5.1937   -3.0093    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  8 14  2  0
 14  3  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23544

> <plate>
PLATE 002

> <well>
B7

> <supplier_cmpd_name>
Hydroferulic acid

> <ctcr_id>
11695

> <supplier_cmpd_id>
T0558

> <smiles>
COc1c(O)ccc(CCC(=O)O)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{1135-23-5,1135235,"dihydroferulic acid","3-(4-Hydroxy-3-methoxyphenyl)propionic acid","3(4Hydroxy3methoxyphenyl)propionic acid","3-(4-Hydroxy-3-methoxyphenyl)propanoic acid","3(4Hydroxy3methoxyphenyl
)propanoic acid","Hydroferulic acid","Dihydroconiferylic acid","3-(4-Hydroxymethyl)propionic acid","3(4Hydroxymethyl)propionic acid","Benzenepropanoic acid",4-hyd,4hyd,T0558}

> <pdid>
PD055549

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{14340}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
 11  4  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23545

> <plate>
PLATE 002

> <well>
B8

> <supplier_cmpd_name>
Protocatechuic acid

> <ctcr_id>
508

> <supplier_cmpd_id>
T0562

> <smiles>
OC(=O)c1ccc(O)c(O)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"3,4-DIHYDROXYBENZOIC ACID","3,4DIHYDROXYBENZOIC ACID","protocatechuic acid",99-50-3,99503,"Protocatehuic acid","4-Carboxy-1,2-dihydroxybenzene","4Carboxy1,2dihydroxybenzene",protocatechuate,"Benzoic
 acid, 3,4-dihydroxy-","Benzoic acid, 3,4dihydroxy","4,5-Dihydroxybenzoic acid","4,5Dihydroxybenzoic acid",MFCD00002509,UNII-36R5QJ8L4B,UNII36R5QJ8L4B,"Catechol-4-carboxylic Acid","Catechol4carboxylic
 Acid",T0562,NSC16631,"NSC 16631","Protocatechuic acid","3,4-Dihydroxybenzoic acid"}

> <pdid>
PD006619

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{72}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
    2.5800    0.0305    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 O   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8972    5.2507    0.0000 C   0  0
   -5.1950    6.0029    0.0000 C   0  0
   -5.1926    7.5029    0.0000 C   0  0
   -3.8924    8.2508    0.0000 C   0  0
   -2.5946    7.4988    0.0000 C   0  0
   -2.5969    5.9988    0.0000 C   0  0
   -3.8870    9.7517    0.0000 O   0  0
   -2.5857   10.4978    0.0000 C   0  0
   -6.4952    3.7500    0.0000 O   0  0
    1.2638   -2.2496    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10  5  1  0
 10 11  1  0
 11  2  1  0
  8 12  1  0
  7 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17  6  1  0
 16 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 18  1  0
 21 24  1  0
 24 25  1  0
 15 26  1  0
  2 27  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23546

> <plate>
PLATE 002

> <well>
B9

> <supplier_cmpd_name>
Anhydroicaritin

> <ctcr_id>
13000

> <supplier_cmpd_id>
T6S2140

> <smiles>
CC1(CCC2=C3C(=C(C=C2O1)O)C(=O)C(=C(O3)C4=CC=C(C=C4)OC)O)C

> <pd_targets>
{PDE5A}

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

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

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

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{beta-Anhydroicaritin,betaAnhydroicaritin,38226-86-7,38226867,CHEMBL497654,Icaritin;,SCHEMBL4220888,HY-N1940,HYN1940,BDBM50272557,ZINC40973067,AKOS030573400,CS-0018251,CS0018251,FT-0698350,FT0698350,2
26A867,"3,7-dimethanesulfonyl-8-prenyl-4''-methoxy Chrysin","3,7dimethanesulfonyl8prenyl4''methoxy Chrysin",T6S2140,Anhydroicaritin}

> <pdid>
PD086968

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{14583584}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 14 14  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0031    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.1996    1.4928    0.0000 O   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  8 13  1  0
 13 14  2  0
 14  3  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23547

> <plate>
PLATE 002

> <well>
B10

> <supplier_cmpd_name>
Homoveratrumic acid

> <ctcr_id>
13703

> <supplier_cmpd_id>
T0568

> <smiles>
COc1c(OC)cc(CC(=O)O)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Homoveratric acid",93-40-3,93403,"3,4-Dimethoxyphenylacetic acid","3,4Dimethoxyphenylacetic acid","(3,4-DIMETHOXYPHENYL)ACETIC ACID","(3,4DIMETHOXYPHENYL)ACETIC ACID","2-(3,4-dimethoxyphenyl)acetic 
acid","2(3,4dimethoxyphenyl)acetic acid","Benzeneacetic acid, 3,4-dimethoxy-","Benzeneacetic acid, 3,4dimethoxy","(3,4-Dimethoxyphenyl) Acetic Acid","(3,4Dimethoxyphenyl) Acetic Acid",3,4-Dimethoxyben
zeneacetic,4Dimethoxybenzeneacetic,T0568,"Homoveratrumic acid"}

> <pdid>
PD055395

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{7139}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 16 16  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3032    3.7490    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8983    0.7459    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0031    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 16  5  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23548

> <plate>
PLATE 002

> <well>
B11

> <supplier_cmpd_name>
Methyl EudesMate

> <ctcr_id>
13704

> <supplier_cmpd_id>
T0572

> <smiles>
COC(=O)c1cc(OC)c(OC)c(OC)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Methyl 3,4,5-trimethoxybenzoate","Methyl 3,4,5trimethoxybenzoate",1916-07-0,1916070,"Trimethylgallic acid methyl ester","3,4,5-Trimethoxybenzoic acid methyl ester","3,4,5Trimethoxybenzoic acid methy
l ester","BENZOIC ACID, 3,4,5-TRIMETHOXY-, METHYL ESTER","BENZOIC ACID, 3,4,5TRIMETHOXY, METHYL ESTER","Methyl tri-O-methylgallate","Methyl triOmethylgallate",UNII-QFP1LSC7TK,UNIIQFP1LSC7TK,3,4,5-Trim
ethoxybe,5Trimethoxybe,T0572,"Methyl EudesMate"}

> <pdid>
PD065594

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{15956}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -6.4971   -0.7525    0.0000 C   0  0
   -7.7950   -1.5046    0.0000 C   0  0
   -9.0952   -0.7567    0.0000 O   0  0
   -7.7926   -3.0046    0.0000 C   0  0
   -9.0904   -3.7567    0.0000 O   0  0
   -6.4923   -3.7525    0.0000 C   0  0
   -6.4900   -5.2525    0.0000 O   0  0
   -5.1945   -3.0005    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12  6  1  0
 12 13  2  0
 13  2  1  0
 10 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 22 14  1  0
  9 23  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23549

> <plate>
PLATE 002

> <well>
C2

> <supplier_cmpd_name>
Myricetin

> <ctcr_id>
5209

> <supplier_cmpd_id>
T0579

> <smiles>
Oc1cc(O)c2C(=O)C(=C(Oc2c1)c3cc(O)c(O)c(O)c3)O

> <pd_targets>
{IP6K2,IPMK,REP,POL,PIM1,MYLK,ACHE,KMT2A,MEN1,HSD17B10,THPO,KDM4E,APEX1,TDP1,MAPT,ALOX15,CYP2C9,ALPI,APOBEC3A,HSD17B3,DXR,ALPG,GLO1,SYK,BACE1,CSNK2A1,CSNK2A2,CSNK2B,CASP6,DAPK1,TOP2A,CDK5,PYK,RECQL,AL
DH1A1,DPP4,LEF,BLM,USP2,CYP1A1,AKR1B1,CYP19A1,FABI,INSR,NA,ALD,HPGD,IMPA1,APOBEC3G,FABZ,PIK3CG,AURKB,ELAVL3,E6,FLT3,APP,CBS,BRAF,PRKCA,PRKCB,PRKCD,PRKCE,PRKCG,PRKCH,PRKCQ,PRKCZ,CSNK2A3,AMY1A,HIF1A,PMP
22,CYP3A4,ALPL,CYP1A2,AKR1C21,CYP1B1,CD38,CYP2C19,FFP,CYP2D6,HTT,ABCC2,FABG,XDH,ABCC1,STK33,MAPK10,MAPK14,V-FPS,BCHE,ALOX12,L3MBTL1,AMPC,PSIP1,PRSS1,TGR,POLB,HSP90AB1,SLC2A2,MTOR,GPR35,IDE,DHODH,PSMB5
,SLC2A4,CASP7,NS3}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Unclassified protein","Other cytosolic protein","Membrane receptor","Transcription factor",Transporter,Transferase,Hydrolase,Kinase,Reader,Oxidoreductase,Eraser,Proteas
e,"Cytochrome P450",Phosphatase,Lyase,Isomerase,"Primary active transporter","Electrochemical transporter","Family A G protein-coupled receptor","Protein Kinase",Bromodomain,"Lysine demethylase","Cyst
eine protease","Cytochrome P450 family 2","Aspartic protease","Serine protease","Metallo protease","Cytochrome P450 family 1","Cytochrome P450 family 19","Cytochrome P450 family 3","ATP-binding casset
te","Methyl-lysine/arginine binding protein","SLC superfamily of solute carriers","Small molecule receptor (family A GPCR)","Threonine protease","CAMK protein kinase group","Jumonji domain-containing"
,"Cysteine protease CA clan","Cytochrome P450 family 2C","TK protein kinase group","Aspartic protease AA clan","Other protein kinase group","Cysteine protease CD clan","CMGC protein kinase group","Ser
ine protease SC clan","Metallo protease MAE clan","Cytochrome P450 family 1A","Cytochrome P450 family 19A","TKL protein kinase group","AGC protein kinase group","Cytochrome P450 family 3A","Cytochrome
 P450 family 1B","Cytochrome P450 family 2D","ABCC subfamily","MBT domain","Serine protease PA clan","SLC02 family of hexose and sugar alcohol transporters","Atypical protein kinase group","Carboxylic
 acid receptor","Threonine protease PBT clan","CAMK protein kinase PIM family","CAMK protein kinase MLCK family","Cysteine protease C1A family","Cytochrome P450 2C9","Tyrosine protein kinase Syk famil
y","Aspartic protease A1A subfamily","Other protein kinase CK2 family","Cysteine protease C14 family","CAMK protein kinase DAPK family","CMGC protein kinase CDK family","Serine protease S9B subfamily"
,"Metallo protease M34 family","Cysteine protease C19 family","Cytochrome P450 1A1","Cytochrome P450 19A1","Tyrosine protein kinase InsR family","Other protein kinase AUR family","Tyrosine protein kin
ase PDGFR family","TKL protein kinase RAF family","AGC protein kinase PKC family","Cytochrome P450 3A4","Cytochrome P450 1B1","Cytochrome P450 2C19","Cytochrome P450 2D6","CAMK protein kinase unique f
amily","CMGC protein kinase MAPK family","Tyrosine protein kinase Fer family","Serine protease S1A subfamily","Atypical protein kinase PIKK family","Kynurenic acid receptor","Threonine protease T1A su
bfamily","CMGC protein kinase CDK5 subfamily","AGC protein kinase PKC alpha subfamily","CMGC protein kinase JNK subfamily","CMGC protein kinase p38 subfamily","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{"Other protein targets",Enzymes,Receptors,Transporters,"Anti-infective targets","Kinases (EC 2.7.x.x)","Acetylcholine turnover","Chromatin modifying enzymes","Eicosanoid turnover","Cytochrome P450","
Catalytic receptors","Peptidases and proteinases","DNA topoisomerases","1.-.-.- Oxidoreductases","Inositol phosphate turnover","Hydrogen sulphide synthesis","Abscisic acid receptor complex","ATP-bindi
ng cassette transporter family","Heat shock proteins","SLC superfamily of solute carriers","G protein-coupled receptors","Viral protein targets","CAMK: Calcium/calmodulin-dependent protein kinases","1
.14.11.- Histone demethylases",Lipoxygenases,"CYP2 family: drug metabolising subset","Receptor kinases","AA: Aspartic (A) Peptidases","CD: Cysteine (C) Peptidases","CMGC: Containing CDK",MAPK,GSK3,"CL
K families","SC: Serine (S) Peptidases","CA: Cysteine (C) Peptidases","CYP1 family",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","Prostaglandin synthases","Inositol monophosphatase","Lipid modifying k
inases","CYP3 family","ABCC subfamily","2.1.1.43 Histone methyltransferases (HMTs)","PA: Serine (S) Peptidases","SLC2 family of hexose and sugar alcohol transporters",Atypical,"Orphan and other 7TM re
ceptors","ME: Metallo (M) Peptidases","PB: Threonine (T) Peptidases","Coronavirus (CoV) proteins","PIM family","Myosin Light Chain Kinase (MLCK) family","TK: Tyrosine kinase","A1: Pepsin","C14: Caspas
e","Death-associated kinase (DAPK) family","Cyclin-dependent kinase (CDK) family","S9: Prolyl oligopeptidase","C19: Ubiquitin-specific protease",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family"
,"Other protein kinases","TKL: Tyrosine kinase-like","CAMK-unique family","Mitogen-activated protein kinases (MAP kinases)","S1: Chymotrypsin","Class I transporters","Phosphatidyl inositol 3' kinase-r
elated kinases (PIKK) family","Class A Orphans","M16: Pitrilysin","T1: Proteasome","Non-receptor tyrosine kinases (nRTKs)","CDK5 subfamily","Receptor tyrosine kinases (RTKs)","Aurora kinase (Aur) fami
ly","RAF family","JNK subfamily","p38 subfamily","FRAP subfamily","Syk family","Type II RTKs: Insulin receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family"}

> <pathway_reactome>
{"Immune System",Metabolism,Disease,"Signal Transduction",Hemostasis,"DNA Repair","Neuronal System","Metabolism of RNA","Metabolism of proteins","Gene expression (Transcription)","Programmed Cell Deat
h","Cell Cycle","Cellular responses to external stimuli","Developmental Biology","Transport of small molecules","Cytokine Signaling in Immune system","Inositol phosphate metabolism","Infectious diseas
e","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by Rho GTPases","Metabolism of lipids","Metabolism of amino acids and derivatives","Platelet activation
","signaling and aggregation","Base Excision Repair","DNA Double-Strand Break Repair","Transmission across Chemical Synapses","Biological oxidations","mRNA Editing","Post-translational protein modific
ation","The citric acid (TCA) cycle and respiratory electron transport","Amyloid fiber formation","RNA Polymerase II Transcription",Apoptosis,Mitotic,"Peptide hormone metabolism","Intracellular signal
ing by second messengers","Signaling by Receptor Tyrosine Kinases","Innate Immune System","Cellular responses to stress","Nervous system development","Metabolism of vitamins and cofactors","Disorders 
of transmembrane transporters","Metabolism of nucleotides","Signaling by GPCR","SLC-mediated transmembrane transport","Interferon Signaling","Synthesis of IPs in the nucleus","SARS-CoV Infections","FL
T3 signaling in disease","RHO GTPase Effectors","Phospholipid metabolism","Branched-chain amino acid catabolism","Platelet Aggregation (Plug Formation)","Resolution of Abasic Sites (AP sites)","Nonhom
ologous End-Joining (NHEJ)","Neurotransmitter receptors and postsynaptic signal transmission","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","mR
NA Editing: C to U Conversion","Fatty acid metabolism","Post-translational modification: synthesis of GPI-anchored proteins","Pyruvate metabolism and Citric Acid (TCA) cycle","Leishmania infection","G
eneric Transcription Pathway","Caspase activation via extrinsic apoptotic signalling pathway","Mitotic G1 phase and G1/S transition","Incretin synthesis",secretion,"and inactivation","Uptake and actio
ns of bacterial toxins","Homology Directed Repair","Metabolism of steroids","PIP3 activates AKT signaling","Synthesis of IP2",IP,"and Ins in the cytosol","HIV Infection","M Phase","Signaling by Insuli
n receptor","Toll-like Receptor Cascades","Selenoamino acid metabolism","Signaling by NTRKs","Cellular response to hypoxia","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Metabolism
 of water-soluble vitamins and cofactors","ABC transporter disorders","Nucleobase catabolism","Influenza Infection","Mitotic G2-G2/M phases","SLC transporter disorders","GPCR ligand binding",Deubiquit
ination,"Regulation of mitotic cell cycle","Cellular hexose transport","Intrinsic Pathway for Apoptosis","Interferon alpha/beta signaling","SARS-CoV-2 Infection","Signaling by FLT3 ITD and TKD mutants
","RHO GTPases activate PAKs","Glycerophospholipid biosynthesis","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Activation of NMDA receptors and postsynaptic events","
Biosynthesis of DPA-derived SPMs","Cytochrome P450 - arranged by substrate type","Formation of the Editosome","Fatty acyl-CoA biosynthesis","Pyruvate metabolism","Leishmania parasite growth and surviv
al","Transcriptional Regulation by TP53","Caspase activation via Dependence Receptors in the absence of ligand","G0 and Early G1","Ethanol oxidation",Synthesis,"and inactivation of Glucagon-like Pepti
de-1 (GLP-1)","Uptake and function of anthrax toxins","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Metabolism of steroid hormones","Negative regulation of the PI3K/AK
T network","Biosynthesis of DHA-derived SPMs","Host Interactions of HIV factors","PI Metabolism","Mitotic Metaphase and Anaphase","Insulin receptor signalling cascade","Toll Like Receptor 5 (TLR5) Cas
cade","Metabolism of ingested SeMet",Sec,"MeSec into H2Se","Signaling by NTRK1 (TRKA)","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Nicotinate metabolism","Transcription
al Regulation by MECP2","Defective ABCC2 causes DJS","Purine catabolism","Arachidonic acid metabolism","Transcriptional regulation by RUNX1","HIV Life Cycle","Cobalamin (Cbl","vitamin B12) transport a
nd metabolism","Virus Assembly and Release","G2/M Transition","Defective SLC2A2 causes Fanconi-Bickel syndrome (FBS)","Class A/1 (Rhodopsin-like receptors)","Ub-specific processing proteases","APC/C-m
ediated degradation of cell cycle proteins","Apoptotic factor-mediated response","SARS-CoV-2 Genome Replication and Transcription","STAT5 activation downstream of FLT3 ITD mutants","Synthesis of PC","
PCNA-Dependent Long Patch Base Excision Repair","Post NMDA receptor activation events","Biosynthesis of DPAn-3 SPMs",Xenobiotics,"Synthesis of very long-chain fatty acyl-CoAs","Anti-inflammatory respo
nse favouring Leishmania parasite infection","TP53 Regulates Transcription of Cell Death Genes","Transcription of E2F targets under negative control by DREAM complex","Regulation of TP53 Activity","HD
R through Homologous Recombination (HRR)","Synthesis of PA","Pregnenolone biosynthesis","Endogenous sterols",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Biosynthesis of D-series resolvins","APOB
EC3G mediated resistance to HIV-1 infection","Synthesis of PIPs at the plasma membrane","Mitotic Anaphase","IRS-mediated signalling","MyD88 cascade initiated on plasma membrane","Signalling to ERKs","
Biosynthesis of maresins","Regulation of MECP2 expression and activity","Synthesis of Leukotrienes (LT) and Eoxins (EX)","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet f
unction","Early Phase of HIV Life Cycle","Assembly of Viral Components at the Budding Site","The role of GTSE1 in G2/M progression after G2 checkpoint","Activation of APC/C and APC/C:Cdc20 mediated de
gradation of mitotic proteins","Cytochrome c-mediated apoptotic response","Replication of the SARS-CoV-2 genome","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived protectins an
d resolvins","CYP2E1 reactions","FCGR3A-mediated IL10 synthesis","TP53 Regulates Transcription of Caspase Activators and Caspases","Regulation of TP53 Activity through Phosphorylation","Homologous DNA
 Pairing and Strand Exchange","Regulation of TP53 Expression and Degradation","Separation of Sister Chromatids","PI3K Cascade","TAK1 activates NFkB by phosphorylation and activation of IKKs complex","
Prolonged ERK activation events","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","MAP kinase activation","Biosynthesis of DPAn-3-derived maresins
","Regulation of TP53 Activity through Methylation","Integration of provirus","Transport of HA trimer","NA tetramer and M2 tetramer from the endoplasmic reticulum to the Golgi Apparatus","APC/C:Cdc20 
mediated degradation of mitotic proteins","Activation of caspases through apoptosome-mediated cleavage","Presynaptic phase of homologous DNA pairing and strand exchange","Regulation of TP53 Degradatio
n","ARMS-mediated activation","MAPK targets/ Nuclear events mediated by MAP kinases","2-LTR circle formation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cy
cle checkpoint","Activation of the AP-1 family of transcription factors","Cdc20:Phospho-APC/C mediated degradation of Cyclin A"}

> <broad_targets>
{PIK3CG}

> <broad_moa>
{"androgen receptor agonist","cytochrome P450 inhibitor"}

> <synonyms>
{myricetin,529-44-2,529442,Cannabiscetin,Myricetol,"3,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one","3,5,7Trihydroxy2(3,4,5trihydroxyphenyl)4Hchromen4one",Myricitin,"3,3',4',5,5',7-Hexah
ydroxyflavone","3,3',4',5,5',7Hexahydroxyflavone","3,5,7,3',4',5'-Hexahydroxyflavone","3,5,7,3',4',5'Hexahydroxyflavone","3,3',4,4',5',7-Hexahydro-2-phenyl-4H-chromen-4-one","3,3',4,4',5',7Hexahydro2p
henyl4Hchromen4one",UNII-76X,UNII76X,T0579,S2326,Myricetin}

> <pdid>
PD002690

> <targets>
{MEK,Others}

> <classes>
{Others}

> <pubchem_cids>
{5281672}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 35 40  0  0  1  0            999 V2000
    1.1261    1.8822    0.0000 C   0  0
   -0.3735    1.9163    0.0000 C   0  0  2  0  0  0
    1.8412    2.6630    0.0000 C   0  0
    3.3672   -0.7198    0.0000 C   0  0  2  0  0  0
    2.7959   -0.6518    0.0000 C   0  0  2  0  0  0
    1.6382    1.2909    0.0000 C   0  0
    0.4535    0.9139    0.0000 C   0  0  1  0  0  0
    1.5666    0.3341    0.0000 C   0  0  2  0  0  0
    1.3880    0.8838    0.0000 C   0  0  2  0  0  0
    0.5140    1.5715    0.0000 O   0  0
    2.5469    0.2770    0.0000 O   0  0
    0.0790    0.1245    0.0000 C   0  0
   -0.4833   -1.2671    0.0000 O   0  0
    0.4400   -2.4503    0.0000 C   0  0
    1.9254   -2.2421    0.0000 O   0  0
   -0.1223   -3.8419    0.0000 C   0  0
    1.1481   -4.6395    0.0000 C   0  0
    1.0927   -6.1384    0.0000 C   0  0
   -0.2332   -6.8399    0.0000 C   0  0
   -1.5036   -6.0424    0.0000 C   0  0
   -1.4482   -4.5434    0.0000 C   0  0
   -0.2886   -8.3389    0.0000 O   0  0
    0.7980    2.3807    0.0000 O   0  0
   -0.2848    3.4200    0.0000 C   0  0  1  0  0  0
   -0.4596    4.9093    0.0000 C   0  0  1  0  0  0
   -1.8373    5.5027    0.0000 C   0  0  2  0  0  0
   -3.0400    4.6064    0.0000 C   0  0  1  0  0  0
   -2.8650    3.1166    0.0000 C   0  0  2  0  0  0
   -1.4874    2.5232    0.0000 O   0  0
   -4.0703    2.2222    0.0000 C   0  0
   -5.4471    2.8176    0.0000 O   0  0
   -4.4176    5.1997    0.0000 O   0  0
   -2.0122    6.9925    0.0000 O   0  0
    0.7431    5.8057    0.0000 O   0  0
    2.6599   -2.0426    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  6
  6  7  1  0
  7  2  1  0
  7  8  1  0
  8  5  1  0
  8  9  1  0
  9 10  1  6
 10  2  1  0
  9 11  1  0
 11  4  1  0
  8 12  1  1
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
  7 23  1  6
 24 23  1  6
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 28 30  1  6
 30 31  1  0
 27 32  1  1
 26 33  1  6
 25 34  1  1
  4 35  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23550

> <plate>
PLATE 002

> <well>
C3

> <supplier_cmpd_name>
Oxypaeoniflorin

> <ctcr_id>
13705

> <supplier_cmpd_id>
T3773

> <smiles>
C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)c1ccc(cc1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Oxypaeoniflora,Oxypaeoniflorin,39011-91-1,39011911,UNII-3A7O4NBD5S,UNII3A7O4NBD5S,3A7O4NBD5S,SCHEMBL4087053,CHEBI:132789,HY-N0748,HYN0748,MFCD00869478,ZINC85531309,CS-3645,CS3645,X1196,011O911,Q27256
957,T3773}

> <pdid>
PD065103

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{21631105}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 28 28  0  0  0  0            999 V2000
   11.6982   -0.7323    0.0000 C   0  0
   10.4003   -1.4841    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    6.4933    0.7599    0.0000 C   0  0
    5.1919    1.5058    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 O   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -3.9078   -5.2488    0.0000 C   0  0
   -5.2071   -5.9984    0.0000 C   0  0
   -2.6109   -7.4996    0.0000 C   0  0
   -3.9117   -8.2482    0.0000 C   0  0
   -3.9148   -9.7490    0.0000 C   0  0
   -5.2149  -10.4971    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23551

> <plate>
PLATE 002

> <well>
C4

> <supplier_cmpd_name>
Bis(2-ethylhexyl) phthalate

> <ctcr_id>
13208

> <supplier_cmpd_id>
T4797

> <smiles>
CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC

> <pd_targets>
{ALDH1A1,CYP3A4,LEF}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase,"Cytochrome P450",Protease,"Cytochrome P450 family 3","Metallo protease","Cytochrome P450 family 3A","Metallo protease MAE clan","Cytochrome P450 3A4","Metallo protease M34 fami
ly"}

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

> <pathway_reactome>
{Metabolism,Disease,"Biological oxidations","Metabolism of lipids","Infectious disease","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Uptake a
nd actions of bacterial toxins","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","Uptake and function of anthrax toxins","Biosynthesis of maresins","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"IS(2ETHYLHEXYL) PHTHALAT","Bis(2-ethylhexyl) phthalate","Bis(2ethylhexyl) phthalate",DEHP,117-81-7,117817,BIS(2-ETHYLHEXYL)PHTHALATE,BIS(2ETHYLHEXYL)PHTHALATE,"Di(2-ethylhexyl) phthalate","Di(2ethyl
hexyl) phthalate",Di(2-ethylhexyl)phthalate,Di(2ethylhexyl)phthalate,"Diethylhexyl phthalate","Di-sec-octyl phthalate","Disecoctyl phthalate","Octyl phthalate","2-Ethylhexyl phthalate","2Ethylhexyl ph
thalate",Flexim,T4797}

> <pdid>
PD015649

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{8343}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 33 37  0  0  1  0            999 V2000
    2.5800    0.0305    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2638   -2.2496    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0  2  0  0  0
   -4.7631   -0.2500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 C   0  0  1  0  0  0
   -5.1961   -4.5000    0.0000 C   0  0
   -6.4952   -5.2500    0.0000 C   0  0
   -7.7942   -6.0000    0.0000 C   0  0
   -9.0933   -5.2500    0.0000 C   0  0
  -10.3923   -6.0000    0.0000 O   0  0
   -9.0933   -3.7500    0.0000 C   0  0
   -9.0579   -2.2505    0.0000 C   0  0
  -10.3743   -4.5303    0.0000 C   0  0
   -7.7942   -3.0000    0.0000 C   0  0
   -7.7942   -1.5000    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0  1  0  0  0
   -5.1962   -0.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3032    3.7490    0.0000 O   0  0
   -1.2947    3.7531    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 15  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27  9  1  0
 27 14  1  0
 27 28  1  6
 11 29  1  0
 29  6  1  0
 29 30  1  0
 30  2  1  0
  5 31  1  0
 31 32  2  0
 31 33  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23552

> <plate>
PLATE 002

> <well>
C5

> <supplier_cmpd_name>
Oleanolic Acid

> <ctcr_id>
7816

> <supplier_cmpd_id>
T2865

> <smiles>
CC1(C)CC(C2CC[C@]3(C)C(=CCC4[C@@]5(C)CCC(O)C(C)(C)C5CC[C@@]34C)C2C1)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{S2334,"Oleanolic Acid"}

> <pdid>
PD021616

> <targets>
{Autophagy,Endogenous Metabolite,HIV}

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

> <pubchem_cids>
{135391162}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 16 16  0  0  0  0            999 V2000
    5.1873   -7.5109    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3032    3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 10 15  1  0
 15 16  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23553

> <plate>
PLATE 002

> <well>
C6

> <supplier_cmpd_name>
Ethyl ferulate

> <ctcr_id>
13242

> <supplier_cmpd_id>
T2821

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

> <pd_targets>
{MAOB}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Catecholamine turnover"}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Amine Oxidase reactions","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Ethyl ferulate",4046-02-0,4046020,"Ferulic acid ethyl ester","Ethyl 4'-hydroxy-3'-methoxycinnamate","Ethyl 4'hydroxy3'methoxycinnamate","ethyl 3-(4-hydroxy-3-methoxyphenyl)acrylate","ethyl 3(4hydrox
y3methoxyphenyl)acrylate","(E)-Ethyl 3-(4-hydroxy-3-methoxyphenyl)acrylate","(E)Ethyl 3(4hydroxy3methoxyphenyl)acrylate","Ethyl 4-hydroxy-3-methoxycinnamate","Ethyl 4hydroxy3methoxycinnamate",UNII-5B8
915U,UNII5B8915U,T2821}

> <pdid>
PD019658

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{736681}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    5.1937   -3.0093    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2570    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23554

> <plate>
PLATE 002

> <well>
C7

> <supplier_cmpd_name>
Cinnamic acid

> <ctcr_id>
1914

> <supplier_cmpd_id>
T2740

> <smiles>
OC(=O)\C=C\c1ccccc1

> <pd_targets>
{FABH,HCAR2,HDAC1,HDAC10,HDAC11,HDAC2,HDAC3,HDAC4,HDAC5,HDAC6,HDAC7,HDAC8,HDAC9,TNKS,TNKS2,PMVK}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Epigenetic regulator","Family A G protein-coupled receptor",Eraser,Transferase,"Small molecule receptor (family A GPCR)","Histone deacetylase","Carboxylic acid receptor","
HDAC class I","Hydroxycarboxylic acid receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Lanosterol biosynthesis pathway","Hydroxycarboxylic acid receptors"}

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

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"CINNAMIC ACID","TRANS-CINNAMIC ACID","TRANSCINNAMIC ACID",140-10-3,140103,"(E)-Cinnamic acid","(E)Cinnamic acid",621-82-9,621829,"trans-3-Phenylacrylic acid","trans3Phenylacrylic acid","E-Cinnamic A
cid","ECinnamic Acid","(E)-3-phenylprop-2-enoic acid","(E)3phenylprop2enoic acid",Zimtsaeure,"(2E)-3-phenylprop-2-enoic acid","(2E)3phenylprop2enoic acid","3-Phenylacrylic acid","3Phenylacrylic acid",
trans-Cinnamate,transCinnamate,t,T2740,10101015,"Cinnamic acid"}

> <pdid>
PD002063

> <targets>
{}

> <classes>
{"fragrance & flavoring agent"}

> <pubchem_cids>
{444539}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 59 64  0  0  0  0            999 V2000
   10.2943    0.3770    0.0000 N   0  0
    1.2636   -2.2496    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    2.5801    0.0303    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981    0.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -4.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 O   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 C   0  0
   -7.7942   -3.0000    0.0000 C   0  0
   -9.0933   -3.7501    0.0000 C   0  0
   -9.0565   -2.2505    0.0000 C   0  0
   -9.0933   -5.2501    0.0000 C   0  0
   -7.7942   -6.0000    0.0000 C   0  0
   -6.4952   -5.2500    0.0000 C   0  0
   -6.4952   -6.7500    0.0000 C   0  0
   -5.1961   -6.0000    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -3.0311   -4.2500    0.0000 C   0  0
  -10.3567   -4.5216    0.0000 C   0  0
  -10.2827   -6.0198    0.0000 O   0  0
  -11.6914   -3.8371    0.0000 O   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0039    0.0000 C   0  0
    1.2934    3.7495    0.0000 O   0  0
    1.2883    5.2495    0.0000 C   0  0
    2.5847    6.0040    0.0000 C   0  0
    2.5795    7.5040    0.0000 O   0  0
    3.8863    5.2585    0.0000 C   0  0
    5.1828    6.0130    0.0000 O   0  0
    3.8915    3.7585    0.0000 C   0  0
    5.1924    3.0100    0.0000 O   0  0
    6.4915    3.7614    0.0000 C   0  0
    6.4873    5.2615    0.0000 O   0  0
    7.7842    6.0152    0.0000 C   0  0
    9.0854    5.2689    0.0000 C   0  0
   10.3823    6.0225    0.0000 O   0  0
    9.0896    3.7689    0.0000 C   0  0
   10.3908    3.0226    0.0000 O   0  0
    7.7927    3.0152    0.0000 C   0  0
    7.7970    1.5152    0.0000 O   0  0
    7.7769    7.5160    0.0000 C   0  0
    9.0725    8.2719    0.0000 O   0  0
    6.9087    8.0123    0.0000 O   0  0
   -0.0156    5.9928    0.0000 C   0  0
   -0.0234    7.4927    0.0000 O   0  0
   -1.3110    5.2364    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15  8  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 20  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 13  1  0
 30 19  1  0
 30 31  1  0
 22 32  1  0
 32 33  1  0
 32 34  2  0
  5 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 36  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  1  0
 52 45  1  0
 52 53  1  0
 47 54  1  0
 54 55  1  0
 54 56  2  0
 38 57  1  0
 57 58  1  0
 57 59  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23555

> <plate>
PLATE 002

> <well>
C8

> <supplier_cmpd_name>
Glycyrrhizin

> <ctcr_id>
3547

> <supplier_cmpd_id>
T2741

> <smiles>
N.CC1(C)C(CCC2(C)C1CCC3(C)C2C(=O)C=C4C5CC(C)(CCC5(C)CCC34C)C(O)=O)OC6OC(C(O)C(O)C6OC7OC(C(O)C(O)C7O)C(O)=O)C(O)=O

> <pd_targets>
{ABCC2,HMGB1,HSD11B1,HSD11B2,SLCO1B3,SLCO1B1,SLCO1B2,TNF,CASP3,LPL}

> <pathway_gtopdb>
{Transporter,"Unclassified protein",Enzyme,"Secreted protein","Primary active transporter",Protease,Oxidoreductase,"Electrochemical transporter",Hydrolase,"ATP-binding cassette","Cysteine protease","S
LC superfamily of solute carriers","ABCC subfamily","Cysteine protease CA clan","SLC21/SLCO family of organic anion transporting polypeptides","Cysteine protease CD clan","Cysteine protease C1A family
","Cysteine protease C14 family","Cysteine protease C14A subfamily"}

> <pathway_chembl>
{Transporters,Enzymes,"ATP-binding cassette transporter family","1.-.-.- Oxidoreductases","SLC superfamily of solute carriers","Peptidases and proteinases","ABCC subfamily","SLCO family of organic ani
on transporting polypeptides","CD: Cysteine (C) Peptidases","C14: Caspase"}

> <pathway_reactome>
{Disease,"Immune System",Metabolism,"Programmed Cell Death","Disorders of transmembrane transporters","Innate Immune System","Metabolism of lipids","Cytokine Signaling in Immune system",Apoptosis,"Met
abolism of vitamins and cofactors","ABC transporter disorders","Toll-like Receptor Cascades","Metabolism of steroids","Signaling by Interleukins","Intrinsic Pathway for Apoptosis","Metabolism of fat-s
oluble vitamins","Defective ABCC2 causes DJS","Toll Like Receptor 5 (TLR5) Cascade","Metabolism of steroid hormones","Bile acid and bile salt metabolism","Interleukin-10 signaling","Apoptotic factor-m
ediated response","Retinoid metabolism and transport","MyD88 cascade initiated on plasma membrane","Glucocorticoid biosynthesis","Recycling of bile acids and salts","Cytochrome c-mediated apoptotic re
sponse","TAK1 activates NFkB by phosphorylation and activation of IKKs complex","Activation of caspases through apoptosome-mediated cleavage"}

> <broad_targets>
{HSD11B1,HSD11B2,SLCO1B1,SLCO1B3}

> <broad_moa>
{"thrombin inhibitor"}

> <synonyms>
{"Glycyrrhizic Acid, NH4+","Glycyrrhizin, Ammonium Salt",NSC2800,"AMMONIUM GLYCYRRHIZINATE",Stearoptenes,"Glycyrrhizic acid, ammonium salt",53956-04-0,53956040,"Glycyrrhizinic acid, ammonium salt (1:1
)",CHEMBL4436500,1406-57-1,1406571,1407-03-0,1407030,B,T0522,T6384,T2741,S2376,"Diammonium Glycyrrhizinate","Ammonium Glycyrrhizinate",Glycyrrhizin}

> <pdid>
PD000479

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{16760471,5351452,75059482}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 11 11  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  2  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10  4  1  0
 10 11  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23556

> <plate>
PLATE 002

> <well>
C9

> <supplier_cmpd_name>
DL-Menthol

> <ctcr_id>
6546

> <supplier_cmpd_id>
T2979

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

> <pd_targets>
{TRPA1,TRPM8,CACNA1C,TRPV3,OPRK1,CACNA1A,CACNA1D,CACNA1F,CACNA1S,CACNB1,CACNB2,CACNB3,CACNB4}

> <pathway_gtopdb>
{"Ion channel","Membrane receptor","Voltage-gated ion channel","Family A G protein-coupled receptor","Transient receptor potential channel","Voltage-gated calcium channel","Peptide receptor (family A 
GPCR)","Short peptide receptor (family A GPCR)","Opioid receptor"}

> <pathway_chembl>
{"Ion channels",Receptors,"Voltage-gated ion channels","G protein-coupled receptors","Transient Receptor Potential channels","Voltage-gated calcium channels","Opioid receptors"}

> <pathway_reactome>
{"Transport of small molecules","Developmental Biology","Gene expression (Transcription)","Ion channel transport","Nervous system development","RNA Polymerase II Transcription","Stimuli-sensing channe
ls","Axon guidance","Generic Transcription Pathway","TRP channels","NCAM signaling for neurite out-growth","Transcriptional Regulation by MECP2","NCAM1 interactions","MECP2 regulates neuronal receptor
s and channels"}

> <broad_targets>
{OPRK1,TRPA1,TRPM8,TRPV3}

> <broad_moa>
{}

> <synonyms>
{ENTHOL(,l-Menthol,lMenthol,(-)-menthol,()menthol,2216-51-5,2216515,Levomenthol,l-(-)-Menthol,l()Menthol,Menthacamphor,Menthomenthol,"Peppermint camphor","(1R,2S,5R)-2-Isopropyl-5-methylcyclohexanol",
"(1R,2S,5R)2Isopropyl5methylcyclohexanol","U.S.P. Menthol",Levomentholum,"(1r,2s,5r)-(-)-menthol","(1r,2s,5r)()menthol","Menthol racemic",Hexahydrothymol,T1407,T2979,1503134,L-Menthol,DL-Menthol,MENTH
OL(-)}

> <pdid>
PD001064

> <targets>
{Endogenous Metabolite,TRP Channel}

> <classes>
{analgesic (topical),antipruritic agent,Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{16666}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    5.1937   -3.0093    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12  6  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23557

> <plate>
PLATE 002

> <well>
C10

> <supplier_cmpd_name>
Hordenine

> <ctcr_id>
4001

> <supplier_cmpd_id>
T2890

> <smiles>
CN(C)CCc1ccc(O)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{Hordenine,539-15-1,539151,4-(2-(Dimethylamino)ethyl)phenol,4(2(Dimethylamino)ethyl)phenol,Anhaline,"N,N-Dimethyltyramine","N,NDimethyltyramine",4-(2-Dimethylaminoethyl)phenol,4(2Dimethylaminoethyl)ph
enol,Peyocactine,Cactine,Hordenin,Eremursin,"Phenol, 4-(2-(dimethylamino)ethyl)-","Phenol, 4(2(dimethylamino)ethyl)","p-Hydroxy-N,N-dimethylphenethylamine","pHydroxyN,Ndimethylphenethylamine",Eremursi
ne,Anhalin,T2890,S2385}

> <pdid>
PD010732

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{68313}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10  4  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23558

> <plate>
PLATE 002

> <well>
C11

> <supplier_cmpd_name>
Tyrosol

> <ctcr_id>
4194

> <supplier_cmpd_id>
T2861

> <smiles>
NCCc1ccc(O)cc1

> <pd_targets>
{BLM,KMT2A,TAAR1,SLC6A3,HTR1A,HTR1B,HTR1D,HTR1F,HTR2A,HTR2B,HTR2C,HTR3A,HTR3B,HTR4,HTR5A,HTR5B,HTR6,HTR7,ALDH1A1,CHRM1,ADRA1A,KDM4E,SLC6A4,NCE103,CA2,MTCA1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Membrane receptor",Transporter,"Ion channel",Reader,"Family A G protein-coupled receptor","Electrochemical transporter",Oxidoreductase,Eraser,"Ligand-gated ion channel"
,Bromodomain,"Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers","Lysine demethylase","5HT3 receptor","Monoamine receptor","SLC06 neurotransmitter transporter family","Jumon
ji domain-containing","Trace amine receptor","Serotonin receptor","Acetylcholine receptor","Adrenergic receptor",Lyase}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Ion channels","Chromatin modifying enzymes","G protein-coupled receptors","SLC superfamily of solute carriers","Ligand-gated ion channels","2.1.1.43 Histone methyltran
sferases (HMTs)","Trace amine receptor","SLC6 neurotransmitter transporter family","Acetylcholine receptors (muscarinic)",Adrenoceptors,"1.14.11.- Histone demethylases","5-HT<sub>3</sub> receptors","5
-Hydroxytryptamine receptors","Monoamine transporter subfamily","Carbonic anhydrases"}

> <pathway_reactome>
{"DNA Repair","Gene expression (Transcription)",Disease,Metabolism,"Signal Transduction","Neuronal System","DNA Double-Strand Break Repair","RNA Polymerase II Transcription","Infectious disease","Diso
rders of transmembrane transporters","Biological oxidations","Signaling by GPCR","Transmission across Chemical Synapses","Homology Directed Repair","Generic Transcription Pathway","Leishmania infectio
n","SLC transporter disorders","Phase I - Functionalization of compounds","GPCR ligand binding","Neurotransmitter receptors and postsynaptic signal transmission","Neurotransmitter clearance","HDR thro
ugh Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Transcriptional regulation by RUNX1","Leishmania parasite growth and survival","Defective SLC6A3 causes Parkinsonism-dystonia infa
ntile (PKDYS)","Ethanol oxidation","Class A/1 (Rhodopsin-like receptors)","Serotonin clearance from the synaptic cleft","HDR through Homologous Recombination (HRR)","RUNX1 regulates genes involved in 
megakaryocyte differentiation and platelet function","Anti-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors","Homologous DNA Pairing and Strand Exchange",
"ADORA2B mediated anti-inflammatory cytokines production","Muscarinic acetylcholine receptors",Adrenoceptors,"Serotonin receptors","Presynaptic phase of homologous DNA pairing and strand exchange","Tr
ansport of small molecules","O2/CO2 exchange in erythrocytes","Erythrocytes take up carbon dioxide and release oxygen"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{4aminoethylphenol,AEF,tyramine,4-(2-Aminoethyl)phenol,4(2Aminoethyl)phenol,51-67-2,51672,p-Tyramine,pTyramine,4-Hydroxyphenethylamine,4Hydroxyphenethylamine,2-(4-Hydroxyphenyl)ethylamine,2(4Hydroxyph
enyl)ethylamine,Uteramine,Tocosine,Tyramin,4-Hydroxyphenylethylamine,4Hydroxyphenylethylamine,Tyrosamine,"Phenol, 4-(2-aminoethyl)-","Phenol, 4(2aminoethyl)",Systogene,p-(2-Aminoethyl),p(2Aminoethyl),
T3095,T2861,T0307,210400,Tyramine,Tyrosol,Tyloxapol,TYRAMINE}

> <pdid>
PD002144

> <targets>
{Others,Endogenous Metabolite}

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

> <pubchem_cids>
{5610}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 14 14  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8983   -0.7459    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3032    3.7490    0.0000 O   0  0
    1.2946    3.7531    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
  5 12  1  0
 12 13  2  0
 12 14  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23559

> <plate>
PLATE 002

> <well>
D2

> <supplier_cmpd_name>
Syringic acid

> <ctcr_id>
13374

> <supplier_cmpd_id>
T2883

> <smiles>
COc1cc(cc(c1O)OC)C(=O)O

> <pd_targets>
{CA13,CA4,CA5A,CA7,CA1,CA9,CA2,CA14,CA6,CA5B,CA3,CA12}

> <pathway_gtopdb>
{Enzyme,Lyase}

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

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Immune System","Cellular responses to external stimuli","Reversible hydration of carbon dioxide","O2/CO2 exchange in erythrocytes","Cytokine Signaling in Im
mune system","Cellular responses to stress","Erythrocytes take up carbon dioxide and release oxygen","Signaling by Interleukins","Cellular response to hypoxia","Interleukin-12 family signaling","Regul
ation of gene expression by Hypoxia-inducible Factor","Interleukin-12 signaling","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"SYRINGIC ACID",530-57-4,530574,"4-Hydroxy-3,5-dimethoxybenzoic acid","4Hydroxy3,5dimethoxybenzoic acid","3,5-Dimethoxy-4-hydroxybenzoic acid","3,5Dimethoxy4hydroxybenzoic acid","Cedar acid","Gallic 
acid 3,5-dimethyl ether","Gallic acid 3,5dimethyl ether","Benzoic acid, 4-hydroxy-3,5-dimethoxy-","Benzoic acid, 4hydroxy3,5dimethoxy","3,5-Dimethoxy-4-hydroxybenzyl acid","3,5Dimethoxy4hydroxybenzyl 
acid",MFCD00002552,U,T2883,"Syringic acid"}

> <pdid>
PD000286

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{10742}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  8  7  0  0  1  0            999 V2000
    0.0007    0.0004    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0  2  0  0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0  2  0  0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.4992    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  1  6
  5  7  1  0
  7  8  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23560

> <plate>
PLATE 002

> <well>
D3

> <supplier_cmpd_name>
Erythritol

> <ctcr_id>
7304

> <supplier_cmpd_id>
T0583

> <smiles>
OC[C@H](O)[C@H](O)CO

> <pd_targets>
{AMPC}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{ERYTHRITOL,meso-Erythritol,mesoErythritol,149-32-6,149326,Phycitol,Erythrit,Phycite,Erythrol,"(2R,3S)-butane-1,2,3,4-tetrol","(2R,3S)butane1,2,3,4tetrol",erythro-tetritol,erythrotetritol,"1,2,3,4-But
anetetrol, (2R,3S)-rel-","1,2,3,4Butanetetrol, (2R,3S)rel",Mesoerythritol,Erythrite,L-Erythritol,LErythritol,i-Erythritol,iErythritol,"Erythritol (NF)",MFCD00004710,UNII-RA96B,UNIIRA96B,S4224,Erythrit
ol}

> <pdid>
PD002509

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{222285}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 23 24  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0  1  0  0  0
    1.3092    5.2494    0.0000 C   0  0  2  0  0  0
    0.0127    6.0039    0.0000 O   0  0
    2.6108    5.9949    0.0000 C   0  0  1  0  0  0
    2.6160    7.4949    0.0000 O   0  0
    3.9072    5.2405    0.0000 C   0  0  1  0  0  0
    5.2088    5.9860    0.0000 O   0  0
    3.9020    3.7405    0.0000 O   0  0
    2.6004    2.9949    0.0000 C   0  0  2  0  0  0
    2.5984    1.4941    0.0000 C   0  0
    3.8959    0.7415    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  6
  7  6  1  1
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
 15  7  1  0
 15 16  1  6
 16 17  1  0
  5 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  6
 20 22  1  0
 22  3  1  0
 22 23  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23561

> <plate>
PLATE 002

> <well>
D4

> <supplier_cmpd_name>
Maltose

> <ctcr_id>
6640

> <supplier_cmpd_id>
T0584

> <smiles>
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{alpha-Cellobiose,alphaCellobiose,"CELLOBIOSE (D(+))",alpha-D-cellobiose,alphaDcellobiose,4-O-beta-D-glucopyranosyl-alpha-D-glucopyranose,4ObetaDglucopyranosylalphaDglucopyranose,CHEBI:28676,cellobios
e,beta-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose,betaDglucopyranosyl(1>4)alphaDglucopyranose,CBK,CELLBIOSE,Spectrum_001154,Spectrum001154,Spectrum-001154,"Spectrum 001154",SpecPlus_000444,SpecPlus
000444,SpecPlus-000444,"SpecPlus 000444",Spectrum2_0,Spectrum20,Spectrum2-0,"Spectrum2 0",T5086,T0586,T1715,T2880,T0584L,T0584,1502231,"D-Lactose monohydrate",Lactose,Chitosan,D-Cellobiose,"D-(+)-Malt
ose monohydrate",Maltose}

> <pdid>
PD158816

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{441014}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 23 23  0  0  1  0            999 V2000
    9.0983   -0.7368    0.0000 O   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0  2  0  0  0
    6.4964    0.7591    0.0000 O   0  0
    5.2003   -1.4932    0.0000 C   0  0  1  0  0  0
    5.2029   -2.9932    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0  2  0  0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3032    3.7490    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
    3.8933    0.7554    0.0000 C   0  0  2  0  0  0
    5.1897    1.5099    0.0000 O   0  0
    2.5912    1.5016    0.0000 C   0  0
    2.5855    3.0016    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  1  6
  9  8  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  1
 12 13  1  0
 11 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  1
 16 18  1  0
 18  9  1  0
 18 19  1  6
  7 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23562

> <plate>
PLATE 002

> <well>
D5

> <supplier_cmpd_name>
Maltitol

> <ctcr_id>
346

> <supplier_cmpd_id>
T0585

> <smiles>
OC[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{laxative}

> <synonyms>
{LUCITOL4GUCOPYANOSID,Cellobiotol,GLUCITOL-4-GUCOPYANOSIDE,GLUCITOL4GUCOPYANOSIDE,4-O-beta-D-Glucopyranosyl-D-glucitol,4ObetaDGlucopyranosylDglucitol,Cellobiitol,535-94-4,535944,beta-D-glucopyranosyl-
(1->4)-D-glucitol,betaDglucopyranosyl(1>4)Dglucitol,Lactosit,Spectrum_001688,Spectrum001688,Spectrum-001688,"Spectrum 001688",SpecPlus_000530,SpecPlus000530,SpecPlus-000530,"SpecPlus 000530",Spectrum2
_001613,Spectrum2001613,Spectrum2-001613,"Spectrum2 001613",Spectrum3_000982,Spectrum3000982,Spectrum3-000982,"Spectrum3 000982",Spectrum4_001108,Spectrum4001108,Spectrum4-001108,"Spectrum4 001108",Sp
e,T0299,T0585,1503989,"Lactitol monohydrate",Maltitol}

> <pdid>
PD000776

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{160514}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 10 10  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  1
  7  9  1  0
  9  2  1  0
  9 10  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23563

> <plate>
PLATE 002

> <well>
D6

> <supplier_cmpd_name>
L(+)-Arabinose

> <ctcr_id>
12170

> <supplier_cmpd_id>
T0587

> <smiles>
O[C@@H]1COC(O)[C@H](O)[C@H]1O

> <pd_targets>
{AMPC,KMT2A,MEN1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Hydrolase,Reader,Bromodomain}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{(+)XYLOS,D-Xyl,DXyl,D-Xylopyranose,DXylopyranose,D-Xylopyranoside,DXylopyranoside,D-Xylose,DXylose,Xyl,Xylopyranose,Xylopyranoside,Xylose,d-(+)-Xylose,d(+)Xylose,Xyloside,"Wood sugar",D-xylopentose,D
xylopentose,CHEBI:53455,"(3R,4S,5R)-oxane-2,3,4,5-tetrol","(3R,4S,5R)oxane2,3,4,5tetrol",7261-26-9,7261269,Xylomed,(3R,4S,5R)-tetrahydro-2H-pyran-2,5R)tetrahydro2Hpyran2,3,4,5-tetr,5tetr,T0587,T4825,L
(+)-Arabinose,D(+)-Xylose}

> <pdid>
PD006336

> <targets>
{"Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{135191}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 14 12  0  0  1  0            999 V2000
    7.5987    0.0016    0.0000 Cl  0  5
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0031    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
    5.0987    0.0016    0.0000 H   0  3
  3  2  1  6
  3  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  1  0
  7 10  1  0
 10 11  1  6
 10 12  1  0
 12  3  1  0
 12 13  1  1
M  CHG  2   1  -1  14   1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23564

> <plate>
PLATE 002

> <well>
D7

> <supplier_cmpd_name>
D-Mannose

> <ctcr_id>
4298

> <supplier_cmpd_id>
T4812

> <smiles>
[Cl-].N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O.[H+]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{IL1B}

> <broad_moa>
{"glycosylated protein precursor"}

> <synonyms>
{"glu-cosamine hydrochloride","glucosamine hydrochloride","3h-glucosamine hydrochloride","3hglucosamine hydrochloride",SCHEMBL21212,SPECTRUM1500316,HMS1920B13,Pharmakon1600-01500316,Pharmakon160001500
316,CCG-39600,CCG39600,NSC757051,NSC-757051,T4869,T4884,T0591,T0887,T4812,T0592,1500316,D-(+)-ALLOSE,±-D-Glucose,Alpha-D-galactose,D(+)-Glucose,D-Mannose,Mannose,"GLUCOSAMINE HYDROCHLORIDE"}

> <pdid>
PD159046

> <targets>
{Endogenous Metabolite}

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

> <pubchem_cids>
{9859210,11031243}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 10  9  0  0  0  0            999 V2000
    6.5000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000   -1.5000    0.0000 O   0  0
    7.7992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  3  8  1  0
  2  9  1  0
  1 10  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23565

> <plate>
PLATE 002

> <well>
D8

> <supplier_cmpd_name>
Xylitol

> <ctcr_id>
7522

> <supplier_cmpd_id>
T0589

> <smiles>
C(C(C(C(CO)O)O)O)O

> <pd_targets>
{L3MBTL1,LMNA,RORC}

> <pathway_gtopdb>
{"Epigenetic regulator","Other nuclear protein",Reader,"Methyl-lysine/arginine binding protein","MBT domain","Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear h
ormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3"}

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

> <pathway_reactome>
{"Gene expression (Transcription)","Cell Cycle","RNA Polymerase II Transcription",Mitotic,"Generic Transcription Pathway","M Phase","Transcriptional Regulation by TP53","Mitotic Metaphase and Anaphase
","Regulation of TP53 Activity","Mitotic Anaphase","Regulation of TP53 Activity through Methylation","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation","Transcription
al regulation by RUNX3","RUNX3 Regulates Immune Response and Cell Migration"}

> <broad_targets>
{}

> <broad_moa>
{"mucolytic agent"}

> <synonyms>
{xylitol,ribitol,adonitol,87-99-0,87990,Xylite,488-81-3,488813,D-Xylitol,DXylitol,Adonite,Adonit,D-ribitol,Dribitol,Eutrit,Klinit,Xyliton,Xylit,"Xylite (sugar)",Kannit,Newtol,"1,2,3,4,5-pentanepentol"
,"1,2,3,4,5pentanepentol",Xylisorb,L-ribitol,Lribitol,"(2R,3R,4S)-Pentane-1,2,3,4,5-pentaol","(2R,3R,4S)Pentane1,2,3,4,5pentaol",(2R,3S,4S)-Pentane,4S)Pentane,S2612,Ribitol}

> <pdid>
PD000463

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{6912}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 13 12  0  0  0  0            999 V2000
    1.0157   -3.6164    0.0000 C   0  0
    1.6281   -2.2462    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -2.6401    0.8578    0.0000 O   0  0
   -0.7500   -1.0323    0.0000 O   0  0
    0.0000    2.7760    0.0000 O   0  0
    2.6401    0.8578    0.0000 O   0  5
    3.1202   -2.0921    0.0000 O   0  0
    1.8949   -4.8318    0.0000 O   0  0
    5.6209   -1.0279    0.0000 Na  0  3
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  3  1  0
  5  9  1  0
  4 10  1  0
  2 11  1  0
  1 12  1  0
M  CHG  2  10  -1  13   1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23566

> <plate>
PLATE 002

> <well>
D9

> <supplier_cmpd_name>
Sodium erythorbate

> <ctcr_id>
4793

> <supplier_cmpd_id>
T0590

> <smiles>
C(C(C1C(=C(C(=O)O1)O)[O-])O)O.[Na+]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"(+)-Sodium L-ascorbate;Vitamin C sodium salt;Sodium L-ascorbate","(+)Sodium Lascorbate;Vitamin C sodium salt;Sodium Lascorbate","L-Ascorbic acid, sodium salt","LAscorbic acid, sodium salt","L-Ascorb
ic acid, sodium salt (1:1)","LAscorbic acid, sodium salt (1:1)","l-Ascorbate, sodium","lAscorbate, sodium",SCHEMBL19378674,AKOS016373592,MCULE-8774510897,MCULE8774510897,7317-67-1,7317671,FT-0627703,F
T0627703,2,3-Didehydro-3-O-natrio,3Didehydro3Onatrio,T0590,S4245,"Sodium erythorbate","Sodium ascorbate"}

> <pdid>
PD052148

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{23424000}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 24 26  0  0  1  0            999 V2000
    5.7779   -1.2889    0.0000 Br  0  0
   -1.8948    4.3802    0.0000 C   0  0
   -2.9996    3.3656    0.0000 N   0  3
   -4.4042    3.8919    0.0000 O   0  5
   -2.9996    0.5981    0.0000 C   0  0  2  0  0  0
   -1.7408    0.1428    0.0000 C   0  0
   -0.5981    0.5356    0.0000 C   0  0  2  0  0  0
   -1.1338    1.6158    0.0000 C   0  0
   -2.4550    2.0265    0.0000 C   0  0  1  0  0  0
   -3.8209    1.2230    0.0000 C   0  0  2  0  0  0
   -5.2493    0.8035    0.0000 O   0  0
   -4.1780   -0.1875    0.0000 C   0  0  2  0  0  0
    0.6818   -0.2150    0.0000 O   0  0
    0.6742   -1.7158    0.0000 C   0  0
   -0.6289   -2.4587    0.0000 O   0  0
    1.9696   -2.4736    0.0000 C   0  0  2  0  0  0
    3.2719   -1.7276    0.0000 C   0  0
    3.2779   -0.2276    0.0000 O   0  0
    1.9619   -3.9744    0.0000 C   0  0
    3.2555   -4.7338    0.0000 C   0  0
    3.2448   -6.2338    0.0000 C   0  0
    1.9404   -6.9745    0.0000 C   0  0
    0.6468   -6.2152    0.0000 C   0  0
    0.6575   -4.7152    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  1  0
  9  8  1  1
  9  3  1  0
  9 10  1  0
 10 11  1  1
 12 11  1  1
 12  5  1  0
 12 10  1  0
  7 13  1  6
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  6
 17 18  1  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
M  CHG  2   3   1   4  -1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23567

> <plate>
PLATE 002

> <well>
D10

> <supplier_cmpd_name>
Scopolamine N-oxide HBr

> <ctcr_id>
3062

> <supplier_cmpd_id>
T2181

> <smiles>
Br.C[N+]1([O-])[C@@H]2C[C@H](C[C@H]1[C@@H]3O[C@H]23)OC(=O)[C@H](CO)c4ccccc4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{CHRM1,CHRM2,CHRM3,CHRM4}

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{RESTW23,"Scopolamin-N-oxide hydrobromide","ScopolaminNoxide hydrobromide","Scopolamine aminoxide hydrobromide","Scopolamine N-oxide hydrobromide","Scopolamine Noxide hydrobromide","AMINOXYSCOPOLAMINE
 HYDROBROMIDE",6106-81-6,6106816,UNII-7E0GR5N4K8,UNII7E0GR5N4K8,"Scopolamine, N-oxide, hydrobromide","Scopolamine, Noxide, hydrobromide","Hyoscine N-oxide hydrobromide","Hyoscine Noxide hydrobromide",
DSSTox_CI,DSSToxCI,DSSTox-CI,"DSSTox CI",T2181,Prestw-232,"Scopolamine N-oxide HBr"}

> <pdid>
PD013243

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{6419978}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 34 39  0  0  1  0            999 V2000
    6.4575    4.6122    0.0000 C   0  0
    7.9562    4.5486    0.0000 C   0  0  1  0  0  0
    5.7948    5.4378    0.0000 C   0  0
    4.0518    2.1616    0.0000 C   0  0  1  0  0  0
    3.0565    2.2591    0.0000 O   0  0
    4.9352    3.1028    0.0000 O   0  0
    6.1312    3.6329    0.0000 C   0  0  1  0  0  0
    7.0481    4.2623    0.0000 O   0  0
    5.9172    3.0960    0.0000 C   0  0  2  0  0  0
    4.4493    3.4069    0.0000 C   0  0
    3.9822    4.8332    0.0000 O   0  0
    2.5137    5.1427    0.0000 C   0  0
    1.5122    4.0260    0.0000 O   0  0
    2.0466    6.5690    0.0000 C   0  0
    3.0453    7.6882    0.0000 C   0  0
    2.5756    9.1127    0.0000 C   0  0
    1.1070    9.4182    0.0000 C   0  0
    0.1082    8.2991    0.0000 C   0  0
    0.5779    6.8746    0.0000 C   0  0
    4.6263    2.1923    0.0000 C   0  0  1  0  0  0
    5.9080    4.0554    0.0000 C   0  0
    7.0657    3.6021    0.0000 C   0  0  2  0  0  0
    6.8174    5.0883    0.0000 O   0  0
    7.9655    6.0549    0.0000 C   0  0  2  0  0  0
    9.3712    5.5309    0.0000 O   0  0
   10.5275    6.4864    0.0000 C   0  0  2  0  0  0
   11.9328    5.9597    0.0000 C   0  0
   12.1801    4.4802    0.0000 O   0  0
   10.2781    7.9655    0.0000 C   0  0  1  0  0  0
   11.0489    8.6026    0.0000 O   0  0
    8.8724    8.4891    0.0000 C   0  0  2  0  0  0
    8.6230    9.9682    0.0000 O   0  0
    7.7162    7.5336    0.0000 C   0  0  1  0  0  0
    6.3105    8.0571    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  4  3  1  1
  4  5  1  0
  4  6  1  0
  7  6  1  1
  7  8  1  0
  8  2  1  0
  7  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  9 20  1  0
 20  4  1  0
 20 21  1  1
 21 22  1  0
 22  2  1  0
 22  9  1  0
 22 23  1  1
 24 23  1  1
 24 25  1  0
 25 26  1  0
 26 27  1  1
 27 28  1  0
 26 29  1  0
 29 30  1  6
 29 31  1  0
 31 32  1  1
 31 33  1  0
 33 24  1  0
 33 34  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23568

> <plate>
PLATE 002

> <well>
D11

> <supplier_cmpd_name>
Paeoniflorin

> <ctcr_id>
7213

> <supplier_cmpd_id>
T2230

> <smiles>
C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]4(COC(=O)c5ccccc5)[C@H]3C[C@]24O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{anticonvulsant}

> <synonyms>
{Paeoniflorin,Peoniflorin,23180-57-6,23180576,"Paeonia moutan","Paeony root","NSC 178886",UNII-21AIQ4EV64,UNII21AIQ4EV64,21AIQ4EV64,C23H28O11,paeoniflorine,paeoniflorin;,Peoniflorin;,"CCRIS 6494",MFCD
00869331,NSC178886,"EINECS 245-476-2","EINECS 2454762",SCHEMBL549033,CHEBI:7889,CHEM,S2410}

> <pdid>
PD011962

> <targets>
{Others,Autophagy,HSP}

> <classes>
{Autophagy,Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
{442534}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 23 25  0  0  1  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0  1  0  0  0
   -5.1962   -1.5000    0.0000 C   0  0  1  0  0  0
   -6.4952   -0.7500    0.0000 O   0  0
   -5.1961   -3.0000    0.0000 C   0  0  2  0  0  0
   -6.4952   -3.7500    0.0000 O   0  0
   -3.8971   -3.7500    0.0000 C   0  0  1  0  0  0
   -3.9002   -5.2509    0.0000 C   0  0
   -5.2003   -5.9990    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 11 10  1  6
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  1  6
 17 18  1  0
 16 19  1  0
 20 19  1  1
 20 11  1  0
 20 21  1  0
 21  7  1  0
 21 22  2  0
 22  3  1  0
 22 23  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23569

> <plate>
PLATE 002

> <well>
E2

> <supplier_cmpd_name>
Bengenin

> <ctcr_id>
1582

> <supplier_cmpd_id>
T0122

> <smiles>
COc1c(O)cc2C(=O)O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3c2c1O

> <pd_targets>
{IL6,TNF}

> <pathway_gtopdb>
{"Secreted protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{Disease,"Immune System","Infectious disease","Cytokine Signaling in Immune system","Leishmania infection","Signaling by Interleukins","Leishmania parasite growth and survival","Interleukin-10 signali
ng","Anti-inflammatory response favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{IL1B,TNF}

> <broad_moa>
{"interleukin inhibitor"}

> <synonyms>
{Spectrum_001129,Spectrum001129,Spectrum-001129,"Spectrum 001129",SpecPlus_000565,SpecPlus000565,SpecPlus-000565,"SpecPlus 000565",Spectrum2_000600,Spectrum2000600,Spectrum2-000600,"Spectrum2 000600",
Spectrum3_000623,Spectrum3000623,Spectrum3-000623,"Spectrum3 000623",Spectrum4_001880,Spectrum4001880,Spectrum4-001880,"Spectrum4 001880",Spectrum5_000480,Spectrum5000480,Spectrum5-000480,"Spectrum5 0
00480",BSPBio_002186,BSPBio002186,BSPBio-002186,"BSPBio 002186",KBioGR_002383,KBioGR002383,KBioGR-002383,"KBioGR 002383",KBioSS_001609,KBioSS001609,KBioSS-001609,"KBioSS 001609",DivK1c_006661,DivK1c00
6661,DivK1c-006661,"DivK1c 006661",SPECTRUM1500819,SPBio_000480,SPBio000480,SPBio-000480,"SPBio 000480",SCHEMBL17131822,CHEBI:95241,KBio1_001605,KBio1001605,KBio1-001605,"KBio1 001605",KBio2_001609,KB
io2001609,KBio2-001609,"KBio2 001609",KBio2_0,KBio20,KBio2-0,"KBio2 0",T0122,1500819,Bengenin,BERGENIN}

> <pdid>
PD001569

> <targets>
{Apoptosis,Autophagy,Bacterial,Fungal,Virus Protease}

> <classes>
{Anti-infection,Apoptosis,Autophagy}

> <pubchem_cids>
{6708706}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 25 28  0  0  1  0            999 V2000
    2.6640   -0.1280    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 O   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    2.2500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0  2  0  0  0
    3.8873   -1.3970    0.0000 C   0  0
    4.9070   -2.4971    0.0000 O   0  0
    4.3308    0.0368    0.0000 C   0  0
    5.7932    0.3704    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  1
  6  4  1  1
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16  6  1  0
 16 10  1  0
 16 17  1  1
  7 18  1  0
 18  2  1  0
 18 19  1  1
 19 20  1  0
 20 21  1  0
 21  2  1  0
 21 22  1  1
 22 23  2  0
 22 24  1  0
 24 25  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23570

> <plate>
PLATE 002

> <well>
E3

> <supplier_cmpd_name>
Corticosterone

> <ctcr_id>
737

> <supplier_cmpd_id>
T0948L

> <smiles>
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO

> <pd_targets>
{NR3C1,NFKB1,HIF1A,THPO,SIGMAR1,SHBG,SERPINA6,AR,NR3C2,CYP3A4,HSD17B10,NS1,SLC22A2,MTOR,SLC22A1,SLCO1A1,SLC22A3,BLM,LMNA,MAPT}

> <pathway_gtopdb>
{"Transcription factor","Other cytosolic protein","Unclassified protein","Membrane receptor","Secreted protein",Enzyme,Transporter,"Other nuclear protein","Nuclear receptor","Cytochrome P450",Oxidored
uctase,"Electrochemical transporter",Kinase,"Nuclear hormone receptor subfamily 3","Cytochrome P450 family 3","SLC superfamily of solute carriers","Protein Kinase","Nuclear hormone receptor subfamily 
3 group C","Cytochrome P450 family 3A","SLC22 family of organic cation and anion transporters","Atypical protein kinase group","SLC21/SLCO family of organic anion transporting polypeptides","Nuclear h
ormone receptor subfamily 3 group C member 1","Nuclear hormone receptor subfamily 3 group C member 4","Nuclear hormone receptor subfamily 3 group C member 2","Cytochrome P450 3A4","Atypical protein ki
nase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Receptors,"Other protein targets",Enzymes,Transporters,"Nuclear hormone receptors","Sigma receptors","Cytochrome P450","SLC superfamily of solute carriers","Kinases (EC 2.7.x.x)","Steroid hormone rec
eptors","CYP3 family","SLC22 family of organic cation and anion transporters",Atypical,"3C. 3-Ketosteroid receptors","Organic cation transporters (OCT)","Phosphatidyl inositol 3' kinase-related kinase
s (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","Immune System","Cellular responses to external stimuli",Hemostasis,Disease,Metabolism,"Metabolism of proteins","Transport of small molecules","DNA Repair","Cell Cyc
le","Neuronal System","RNA Polymerase II Transcription","Cytokine Signaling in Immune system","Cellular responses to stress","Platelet activation","signaling and aggregation","Infectious disease","Met
abolism of lipids","Post-translational protein modification","Metabolism of amino acids and derivatives","SLC-mediated transmembrane transport","DNA Double-Strand Break Repair",Mitotic,"Transmission a
cross Chemical Synapses","Generic Transcription Pathway","Signaling by Interleukins","Cellular response to hypoxia","Platelet Aggregation (Plug Formation)","SARS-CoV Infections","Metabolism of steroid
s",SUMOylation,"Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain amino acid catabolism","Transport of bile salts and organic acids","metal ions and amine compounds","Homology
 Directed Repair","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","FOXO-mediated transcription","Interleukin-1 family signaling","Oxygen-dependent proline hydroxylation of 
Hypoxia-inducible Factor Alpha","Potential therapeutics for SARS","Metabolism of steroid hormones","Transcriptional regulation by RUNX2","SUMO E3 ligases SUMOylate target proteins","Biosynthesis of DH
A-derived SPMs","Organic cation/anion/zwitterion transport","Transcriptional Regulation by TP53","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Mitotic Metaphase and An
aphase","Activation of NMDA receptors and postsynaptic events","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Interleukin-1 signaling","Glucocorticoid biosynthesis",
"RUNX2 regulates bone development","SUMOylation of intracellular receptors","Biosynthesis of maresins","Organic cation transport","Regulation of TP53 Activity","HDR through Homologous Recombination (H
RR)","Mitotic Anaphase","Post NMDA receptor activation events","MAP3K8 (TPL2)-dependent MAPK1/3 activation","RUNX2 regulates osteoblast differentiation","Biosynthesis of maresin-like SPMs","Regulation
 of TP53 Expression and Degradation","Homologous DNA Pairing and Strand Exchange","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Regulation of TP53 Degradation","Presyna
ptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{HSD11B1,NCOA1,NR3C2}

> <broad_moa>
{"mineralocorticoid receptor agonist"}

> <synonyms>
{RESTW43,CORTICOSTERONE,50-22-6,50226,17-Deoxycortisol,17Deoxycortisol,"Reichstein's substance H","Kendall's compound B",Corticosteron,"11beta,21-Dihydroxyprogesterone","11beta,21Dihydroxyprogesterone
","Compound B","Reichstein's B","(11beta)-11,21-Dihydroxypregn-4-ene-3,20-dione","(11beta)11,21Dihydroxypregn4ene3,20dione",11-Hydroxycorticoaldosteron,11Hydroxycorticoaldosteron,T0948L,SAM001246879,P
restw-432,Corticosterone,CPD000058318}

> <pdid>
PD002785

> <targets>
{Endogenous Metabolite,Glucocorticoid Receptor}

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

> <pubchem_cids>
{5753}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 19 16  0  0  1  0            999 V2000
    1.6317   -2.2458    0.0000 O   0  5
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    2.6375    0.8603    0.0000 O   0  0
    2.9474    2.3287    0.0000 P   0  0
    4.3730    2.7952    0.0000 O   0  0
    1.8309    3.3305    0.0000 O   0  5
    3.2564    3.7966    0.0000 O   0  5
    0.0000    1.2760    0.0000 C   0  0
    0.0000    2.7760    0.0000 O   0  0
   -1.2135    0.3943    0.0000 O   0  0
   -0.7500   -1.0323    0.0000 C   0  0  2  0  0  0
   -1.6290   -2.2456    0.0000 C   0  0  1  0  0  0
   -1.0166   -3.6149    0.0000 O   0  0
   -3.1219   -2.0917    0.0000 C   0  0
   -4.0020   -3.3064    0.0000 O   0  0
   11.8738    0.0909    0.0000 Na  0  3
    9.3738    0.0909    0.0000 Na  0  3
    6.8738    0.0909    0.0000 Na  0  3
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  5  8  1  0
  3  9  1  0
  9 10  2  0
  9 11  1  0
 12 11  1  1
 12  2  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
M  CHG  6   1  -1   7  -1   8  -1  17   1  18   1  19   1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23571

> <plate>
PLATE 002

> <well>
E4

> <supplier_cmpd_name>
Sodium L-ascorbyl-2-phosphate

> <ctcr_id>
11697

> <supplier_cmpd_id>
T2185

> <smiles>
[O-]C1=C(OP(=O)([O-])[O-])C(=O)O[C@@H]1[C@@H](O)CO.[Na+].[Na+].[Na+]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ODIUM LASCORBYL2PHOSPHAT","sodium ascorbyl phosphate",66170-10-3,66170103,"Sodium L-Ascorbyl-2-Phosphate","Sodium LAscorbyl2Phosphate","2-phospho-l-ascorbic acid trisodium salt","2phospholascorbic a
cid trisodium salt",UNII-836SJG51DR,UNII836SJG51DR,"L-Ascorbic acid 2-phosphate trisodium salt","LAscorbic acid 2phosphate trisodium salt",836SJG51DR,"Sodium ascorbyl monophosphate",Tris,T2185,"Sodium
 L-ascorbyl-2-phosphate"}

> <pdid>

> <targets>
{VC}

> <classes>
{Metabolism}

> <pubchem_cids>
{10990876}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    3.9200   -5.8774    0.0000 O   0  0
    4.8054   -4.6666    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    2.7343   -2.9815    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.2566    0.5871    0.0000 O   0  0
    4.9531   -1.9978    0.0000 C   0  0
    6.4451   -1.8434    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  3  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 10  1  0
 16 17  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23572

> <plate>
PLATE 002

> <well>
E5

> <supplier_cmpd_name>
Cytidine

> <ctcr_id>
3126

> <supplier_cmpd_id>
T1591L

> <smiles>
OCC1OC(C(O)C1O)N2C=CC(=N)NC2=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Cytarabin,.beta.-Arabinosylcytosine,.beta.Arabinosylcytosine,".beta.-Cytosine arabinoside",".beta.Cytosine arabinoside",.beta.-D-Arabinosylcytosine,.beta.DArabinosylcytosine,Cytosine-.beta.-arabinosi
de,Cytosine.beta.arabinoside,Aracytidine,Cytarabinoside,Spongocytidine,1.beta.-D-Arabinosylcytosine,1.beta.DArabinosylcytosine,Alexan,MLS003389283,"Cytosine, .beta.-D-arabinoside","Cytosine, .beta.Dar
abinoside",S2053,Cytidine}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{596}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 13 13  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13  6  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23573

> <plate>
PLATE 002

> <well>
E6

> <supplier_cmpd_name>
DL-Adrenaline Hydrochloride

> <ctcr_id>
4500

> <supplier_cmpd_id>
T1071L

> <smiles>
CNCC(O)c1ccc(O)c(O)c1

> <pd_targets>
{TDP1,FFP,RORC,ADRA2B,ADRB3,MAPT,HTR7,ADRA1A,SLC6A2,ADRA1B,DRD2,ADRB2,KMT2A,ALD,GRK2,ADRA2C,APEX1,MEN1,ADRA2A,ADRB1,SLC22A1,PMP22,BLM,TGR,KDM4E,NPSR1,CYP2D6,THPO,ADRA1D,HIF1A,MAPK1,CYP3A4,ALDH1A1,CYP1
A2,ABCC1,RECQL,TSHR,HSD17B10,ALOX15,CHRM1,GAA,RXFP1,NFKB1,MTOR,CA1,TNF}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Membrane receptor","Other cytosolic protein",Transporter,"Epigenetic regulator","Unclassified protein",Hydrolase,Transferase,"Nuclear receptor","Family A G protein-coup
led receptor","Electrochemical transporter",Reader,Kinase,Eraser,"Nuclear hormone receptor subfamily 1","Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers",Bromodomain,"Prot
ein Kinase","Lysine demethylase","Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group F","Monoamine receptor","SLC06 neurotransmitter transporter family","AGC protein kinase 
group","SLC22 family of organic cation and anion transporters","Jumonji domain-containing","Short peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group F member 3","Adrenergic 
receptor","Serotonin receptor","Dopamine receptor","AGC protein kinase GRK family","Neuropeptide receptor","AGC protein kinase BARK subfamily","Secreted protein","Cytochrome P450",Oxidoreductase,"Prim
ary active transporter",Lyase,"Cytochrome P450 family 2","Cytochrome P450 family 3","Cytochrome P450 family 1","ATP-binding cassette","Cytochrome P450 family 2D","CMGC protein kinase group","Cytochrom
e P450 family 3A","Cytochrome P450 family 1A","ABCC subfamily","Glycohormone receptor","Relaxin-like peptide receptor (family A GPCR)","Atypical protein kinase group","Cytochrome P450 2D6","CMGC prote
in kinase MAPK family","Cytochrome P450 3A4","Cytochrome P450 1A1","Acetylcholine receptor","Relaxin receptor","Atypical protein kinase PIKK family","CMGC protein kinase ERK1","Atypical protein kinase
 FRAP subfamily"}

> <pathway_chembl>
{Receptors,Transporters,Enzymes,"Nuclear hormone receptors","G protein-coupled receptors","SLC superfamily of solute carriers","Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","1F. Retinoic acid-r
elated orphans",Adrenoceptors,"5-Hydroxytryptamine receptors","SLC6 neurotransmitter transporter family","Dopamine receptors","2.1.1.43 Histone methyltransferases (HMTs)","AGC: Containing PKA",PKG,"PK
C families","SLC22 family of organic cation and anion transporters","1.14.11.- Histone demethylases","Neuropeptide S receptor","Monoamine transporter subfamily","G protein-coupled receptor kinases (GR
Ks)","Organic cation transporters (OCT)","Beta-adrenergic receptor kinases (&beta;ARKs)","Cytochrome P450","ATP-binding cassette transporter family","Eicosanoid turnover","3.2.1.- Glycosidases","Carbo
nic anhydrases","CYP2 family: drug metabolising subset","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP3 family","CYP1 family","ABCC subfamily","Glycoprotein hormone receptors",Lipoxygenases,"Ace
tylcholine receptors (muscarinic)","Relaxin family peptide receptors",Atypical,"Mitogen-activated protein kinases (MAP kinases)","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","ERK su
bfamily","FRAP subfamily"}

> <pathway_reactome>
{"DNA Repair","Gene expression (Transcription)","Signal Transduction",Disease,"Neuronal System","Transport of small molecules","Developmental Biology","DNA Double-Strand Break Repair","RNA Polymerase 
II Transcription","Signaling by GPCR","Infectious disease","Transmission across Chemical Synapses","Disorders of transmembrane transporters","Intracellular signaling by second messengers","Base Excisi
on Repair","SLC-mediated transmembrane transport","Nervous system development","Nonhomologous End-Joining (NHEJ)","Generic Transcription Pathway","GPCR ligand binding","Leishmania infection","Neurotra
nsmitter receptors and postsynaptic signal transmission","SLC transporter disorders","DAG and IP3 signaling","Resolution of Abasic Sites (AP sites)","Transport of bile salts and organic acids","metal 
ions and amine compounds","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Homology Directed Repair","Transcriptional regulation by RUNX3","Class A/1 (Rhodopsin-like receptors)","Leis
hmania parasite growth and survival","Activation of NMDA receptors and postsynaptic events","Defective SLC6A2 causes orthostatic intolerance (OI)","Transcriptional regulation by RUNX1","CaM pathway","
Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Organic cation/anion/zwitterion transport","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)",
"RUNX3 Regulates Immune Response and Cell Migration","Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Post NMDA receptor activation events","RUNX1
 regulates genes involved in megakaryocyte differentiation and platelet function","Calmodulin induced events","PCNA-Dependent Long Patch Base Excision Repair","Organic cation transport","HDR through H
omologous Recombination (HRR)",Adrenoceptors,"ADORA2B mediated anti-inflammatory cytokines production","Activation of AMPK downstream of NMDARs","Dopamine receptors","Homologous DNA Pairing and Strand
 Exchange","Presynaptic phase of homologous DNA pairing and strand exchange",Metabolism,Hemostasis,"Cellular responses to external stimuli","Immune System","Biological oxidations","Platelet activation
","signaling and aggregation","Cellular responses to stress","Innate Immune System","Metabolism of lipids","Metabolism of amino acids and derivatives","Diseases of metabolism","Cytokine Signaling in I
mmune system","Phase I - Functionalization of compounds","Platelet Aggregation (Plug Formation)","Cellular response to hypoxia","Toll-like Receptor Cascades","Biosynthesis of specialized proresolving 
mediators (SPMs)","Fatty acid metabolism","Branched-chain amino acid catabolism","Diseases of carbohydrate metabolism","Signaling by Interleukins","Cytochrome P450 - arranged by substrate type","Oxyge
n-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Toll Like Receptor 5 (TLR5) Cascade","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Arachidonic acid metabolism","Biosynt
hesis of DPA-derived SPMs","Glycogen storage diseases","Interleukin-1 family signaling","Transcriptional Regulation by TP53","Interleukin-12 family signaling","Interleukin-10 signaling",Xenobiotics,"M
yD88 cascade initiated on plasma membrane","Biosynthesis of maresins","Synthesis of Leukotrienes (LT) and Eoxins (EX)","Biosynthesis of DPAn-3 SPMs","Glycogen storage disease type II (GAA)","Interleuk
in-1 signaling","Regulation of TP53 Activity","Interleukin-12 signaling","CYP2E1 reactions","MAP kinase activation","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-deal
kylated by CYP1A2","Biosynthesis of DPAn-3-derived protectins and resolvins","Muscarinic acetylcholine receptors","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Regulation of TP53 Expression and Degrad
ation","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","MAPK targets/ Nuclear events mediated by MAP kinases","Regulation of TP53 Degradation","ERK/MAPK targets","
ERKs are inactivated"}

> <broad_targets>
{ADRA1A,ADRA1B,ADRA1D,ADRA2A,ADRA2B,ADRA2C,ADRB1,ADRB2,ADRB3,PAH,TNF}

> <broad_moa>
{"adrenergic receptor agonist","carbonic anhydrase activator",neurotransmitter}

> <synonyms>
{ADRENALIN,SDCCGSBI-0050505.P002,SDCCGSBI0050505.P002,DL-Adrenaline,DLAdrenaline,329-65-7,329657,dl-Epinephrine,dlEpinephrine,Racepinefrine,Racepinephrine,adrenaline,"Epinephrine racemic",(+-)-Adrenal
ine,(+)Adrenaline,"4-(1-hydroxy-2-(methylamino)ethyl)benzene-1,2-diol","4(1hydroxy2(methylamino)ethyl)benzene1,2diol",Racepinefrina,Racepinefrinum,(+-)-Epinephrine,(+)Epinephrine,Epire,T1071L,T1071,T1
071L2,S2523,SAM002699891,S2522,"DL-Adrenaline Hydrochloride",L-Adrenaline,DL-Adrenalin,CPD000857209}

> <pdid>
PD003193

> <targets>
{"Adrenergic Receptor",GPCR}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{838,4866774}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 23 25  0  0  1  0            999 V2000
    8.8672    2.4850    0.0000 Cl  0  0
   -5.1750    2.4141    0.0000 C   0  0
   -3.7106    2.0893    0.0000 N   0  0
   -2.7244    3.5602    0.0000 C   0  0  2  0  0  0
   -1.3873    2.9083    0.0000 C   0  0
   -1.0864    1.5043    0.0000 C   0  0  2  0  0  0
   -1.9890    0.3677    0.0000 C   0  0
   -3.4432    0.3677    0.0000 C   0  0  1  0  0  0
   -4.3959    1.5043    0.0000 C   0  0  2  0  0  0
   -5.3820    2.3902    0.0000 O   0  0
   -4.0616    2.9083    0.0000 C   0  0  2  0  0  0
    0.3793    1.1696    0.0000 O   0  0
    1.4008    2.2691    0.0000 C   0  0
    0.9592    3.7026    0.0000 O   0  0
    2.8640    1.9351    0.0000 C   0  0  2  0  0  0
    3.3030    0.4999    0.0000 C   0  0
    2.2808   -0.5978    0.0000 O   0  0
    3.8856    3.0347    0.0000 C   0  0
    5.3485    2.7030    0.0000 C   0  0
    6.3672    3.8040    0.0000 C   0  0
    5.9231    5.2367    0.0000 C   0  0
    4.4602    5.5685    0.0000 C   0  0
    3.4415    4.4675    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  1
  8  3  1  0
  8  9  1  0
  9 10  1  6
 11 10  1  6
 11  4  1  0
 11  9  1  0
  6 12  1  1
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  1
 16 17  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23574

> <plate>
PLATE 002

> <well>
E7

> <supplier_cmpd_name>
Scopolamine HBr trihydrate

> <ctcr_id>
559

> <supplier_cmpd_id>
T2182

> <smiles>
Cl.CN1[C@@H]2C[C@H](C[C@H]1[C@@H]3O[C@H]23)OC(=O)[C@H](CO)c4ccccc4

> <pd_targets>
{MACHR-A,CHRM2,CHRM4,CHRM3,CHRM5,CHRM1,SI,RORC,NFO,KMT2A,MEN1}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Transcription factor","Epigenetic regulator","Family A G protein-coupled receptor","Nuclear receptor",Hydrolase,Reader,"Small molecule receptor (family A GPCR)","Nuclear h
ormone receptor subfamily 1",Bromodomain,"Monoamine receptor","Nuclear hormone receptor subfamily 1 group F","Acetylcholine receptor","Nuclear hormone receptor subfamily 1 group F member 3"}

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

> <pathway_reactome>
{"Signal Transduction",Disease,"Gene expression (Transcription)","Signaling by GPCR","Diseases of metabolism","RNA Polymerase II Transcription","GPCR ligand binding","Diseases of carbohydrate metaboli
sm","Generic Transcription Pathway","Class A/1 (Rhodopsin-like receptors)","Intestinal saccharidase deficiencies","Transcriptional regulation by RUNX3","Amine ligand-binding receptors","RUNX3 Regulate
s Immune Response and Cell Migration","Muscarinic acetylcholine receptors"}

> <broad_targets>
{CHRM1,CHRM2,CHRM3,CHRM4,CHRM5,SI}

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{RESTW87,55-16-3,55163,"Scopolamine (hydrochloride)","(-)-Scopolamine hydrochloride","()Scopolamine hydrochloride","(-)-Scopolamine hydrochloride; Hyoscine hydrochloride","()Scopolamine hydrochloride;
 Hyoscine hydrochloride",MLS001074339,SCHEMBL219720,CHEMBL1474008,AKOS015960774,MCULE-1099479602,MCULE1099479602,SMR000674614,FT-0777564,FT0777564,"SCOPOLAMINE HYDROCHLO",T2725,T2182,T3S0478,Prestw-87
7,"Scopolamine HBr","Scopolamine HBr trihydrate",Scopolamine,"Scopolamine hydrochloride"}

> <pdid>
PD008411

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{2837667}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 23 24  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0  1  0  0  0
    1.3092    5.2494    0.0000 C   0  0  2  0  0  0
    0.0127    6.0039    0.0000 O   0  0
    2.6108    5.9949    0.0000 C   0  0  1  0  0  0
    2.6160    7.4949    0.0000 O   0  0
    3.9072    5.2405    0.0000 C   0  0  1  0  0  0
    5.2088    5.9860    0.0000 O   0  0
    3.9020    3.7405    0.0000 O   0  0
    2.6004    2.9949    0.0000 C   0  0  2  0  0  0
    2.5984    1.4941    0.0000 C   0  0
    3.8959    0.7415    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  6
  7  6  1  1
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
 15  7  1  0
 15 16  1  6
 16 17  1  0
  5 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  6
 20 22  1  0
 22  3  1  0
 22 23  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23575

> <plate>
PLATE 002

> <well>
E8

> <supplier_cmpd_name>
D-(+)-Maltose monohydrate

> <ctcr_id>
6640

> <supplier_cmpd_id>
T0584L

> <smiles>
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{alpha-Cellobiose,alphaCellobiose,"CELLOBIOSE (D(+))",alpha-D-cellobiose,alphaDcellobiose,4-O-beta-D-glucopyranosyl-alpha-D-glucopyranose,4ObetaDglucopyranosylalphaDglucopyranose,CHEBI:28676,cellobios
e,beta-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose,betaDglucopyranosyl(1>4)alphaDglucopyranose,CBK,CELLBIOSE,Spectrum_001154,Spectrum001154,Spectrum-001154,"Spectrum 001154",SpecPlus_000444,SpecPlus
000444,SpecPlus-000444,"SpecPlus 000444",Spectrum2_0,Spectrum20,Spectrum2-0,"Spectrum2 0",T5086,T0586,T1715,T2880,T0584L,T0584,1502231,"D-Lactose monohydrate",Lactose,Chitosan,D-Cellobiose,"D-(+)-Malt
ose monohydrate",Maltose}

> <pdid>
PD158816

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{441014}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 14 14  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -0.0093    6.0025    0.0000 O   0  0
   -2.6071    5.9984    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  5 11  2  0
 11 12  1  0
 12 13  2  0
 13  3  1  0
 13 14  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23576

> <plate>
PLATE 002

> <well>
E9

> <supplier_cmpd_name>
Ferulic Acid

> <ctcr_id>
3339

> <supplier_cmpd_id>
T2215

> <smiles>
COc1cc(\C=C\C(O)=O)ccc1O

> <pd_targets>
{MTCA1,CA9,CA13,CA3,CA1,MTCA2,CA12,KDM4E,CA14,CA7,CA5B,CA4,CA2,CA6,ALOX15,XDH,CA5A}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Lyase,Eraser,Oxidoreductase,"Lysine demethylase","Jumonji domain-containing"}

> <pathway_chembl>
{Enzymes,"Carbonic anhydrases","Chromatin modifying enzymes","Eicosanoid turnover","1.-.-.- Oxidoreductases","1.14.11.- Histone demethylases",Lipoxygenases}

> <pathway_reactome>
{"Cellular responses to external stimuli",Metabolism,"Immune System","Transport of small molecules","Cellular responses to stress","Reversible hydration of carbon dioxide","Cytokine Signaling in Immun
e system","O2/CO2 exchange in erythrocytes","Metabolism of lipids","Metabolism of nucleotides","Cellular response to hypoxia","Signaling by Interleukins","Erythrocytes take up carbon dioxide and relea
se oxygen","Biosynthesis of specialized proresolving mediators (SPMs)","Nucleobase catabolism","Regulation of gene expression by Hypoxia-inducible Factor","Interleukin-12 family signaling","Biosynthes
is of DPA-derived SPMs","Purine catabolism","Interleukin-12 signaling","Biosynthesis of DPAn-3 SPMs","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","Biosynthesis 
of DPAn-3-derived protectins and resolvins"}

> <broad_targets>
{CA1,CA12,CA14,CA2,CA4,CA6,CA9}

> <broad_moa>
{antioxidant}

> <synonyms>
{"trans-Ferulic Acid","transFerulic Acid",1135-24-6,1135246,"4-Hydroxy-3-methoxycinnamic acid","4Hydroxy3methoxycinnamic acid",537-98-4,537984,"trans-4-Hydroxy-3-methoxycinnamic acid","trans4Hydroxy3m
ethoxycinnamic acid","3-(4-Hydroxy-3-methoxyphenyl)acrylic acid","3(4Hydroxy3methoxyphenyl)acrylic acid",ferulate,"(E)-Ferulic acid","(E)Ferulic acid","Coniferic acid",3-(4-Hydroxy-3-meth,3(4Hydroxy3m
eth,T2215,1501017,"Ferulic Acid","FERULIC ACID"}

> <pdid>
PD001909

> <targets>
{Endogenous Metabolite,FGFR,Bcl-2 Family,Ferroptosis,²-catenin}

> <classes>
{antineoplastic,choleretic,food preservative,Metabolic Enzyme/Protease,Protein Tyrosine Kinase/RTK,Apoptosis,Stem Cell/Wnt}

> <pubchem_cids>
{445858}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 18 17  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   20.7991    0.0004    0.0000 O   0  0
   19.4998    2.2500    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23577

> <plate>
PLATE 002

> <well>
E10

> <supplier_cmpd_name>
Palmitic acid

> <ctcr_id>
12191

> <supplier_cmpd_id>
T2908

> <smiles>
CCCCCCCCCCCCCCCC(=O)O

> <pd_targets>
{FFAR4,FFAR1,LEF,PPARA,PPARD,PPARG,GPR84,TLR2,TSHR,ALDH1A1,SLC22A6,SLC22A8,FABP5,FABP2,FABP4,ACHE,FABP3,OR51E2,SLC22A20,ALOX15,KMT2A,MEN1,HSD17B10,FFAR3,FFAR2,RORC,AKR1B1}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Transcription factor",Protease,"Family A G protein-coupled receptor","Nuclear receptor","Toll-like and Il-1 receptors","Cysteine protease","Small molecule receptor (family
 A GPCR)","Metallo protease","Nuclear hormone receptor subfamily 1","Cysteine protease CA clan","Lipid-like ligand receptor (family A GPCR)","Metallo protease MAE clan","Nuclear hormone receptor subfa
mily 1 group C","Cysteine protease C1A family","Free fatty acid receptor","Metallo protease M34 family","Nuclear hormone receptor subfamily 1 group C member 1","Nuclear hormone receptor subfamily 1 gr
oup C member 2","Nuclear hormone receptor subfamily 1 group C member 3",Transporter,Oxidoreductase,"Electrochemical transporter","Peptide receptor (family A GPCR)","SLC superfamily of solute carriers"
,"Glycohormone receptor","SLC22 family of organic cation and anion transporters","Auxiliary transport protein","Unclassified protein","Fatty acid binding protein family",Hydrolase,"Epigenetic regulato
r",Reader,Bromodomain,"Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Nuclear hormone receptors","Catalytic receptors","Free fatty acid receptors","1C. Peroxisome proliferator-activated receptors","Orphan and other 7TM receptors
","Pattern recognition receptors","Class A Orphans","Toll-like receptor family",Transporters,"SLC superfamily of solute carriers","Glycoprotein hormone receptors","SLC22 family of organic cation and a
nion transporters","Organic anion transporters (OATs)","Other protein targets",Enzymes,"Fatty acid-binding proteins","Acetylcholine turnover","Orphan or poorly characterized SLC22 family members","Eic
osanoid turnover",Lipoxygenases,"1F. Retinoic acid-related orphans","1.-.-.- Oxidoreductases"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,Disease,"Gene expression (Transcription)","Immune System","Signaling by GPCR","Integration of energy metabolism","Infectious disease","Metabolism of lipids","The citr
ic acid (TCA) cycle and respiratory electron transport","RNA Polymerase II Transcription","Innate Immune System","GPCR ligand binding","Regulation of insulin secretion","Uptake and actions of bacteria
l toxins","Metabolism of steroids","Pyruvate metabolism and Citric Acid (TCA) cycle","Generic Transcription Pathway","Leishmania infection","Toll-like Receptor Cascades","Class A/1 (Rhodopsin-like rec
eptors)","Free fatty acids regulate insulin secretion","Uptake and function of anthrax toxins","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Pyruvate metabolism","Transcriptional Regulati
on by MECP2","Leishmania parasite growth and survival","Toll Like Receptor 2 (TLR2) Cascade","Free fatty acid receptors","Fatty Acids bound to GPR40 (FFAR1) regulate insulin secretion","Activation of 
gene expression by SREBF (SREBP)","Regulation of pyruvate dehydrogenase (PDH) complex","MECP2 regulates transcription factors","Anti-inflammatory response favouring Leishmania parasite infection","Tol
l Like Receptor TLR6:TLR2 Cascade","ADORA2B mediated anti-inflammatory cytokines production","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","Transport of small molecules","Biological oxidatio
ns","SLC-mediated transmembrane transport","Phase I - Functionalization of compounds","Transport of bile salts and organic acids","metal ions and amine compounds","Ethanol oxidation","Organic cation/a
nion/zwitterion transport","Organic anion transport","Triglyceride metabolism","Phospholipid metabolism","GPCR downstream signalling","Triglyceride catabolism","Glycerophospholipid biosynthesis","G al
pha (s) signalling events","Synthesis of PC","Olfactory Signaling Pathway","Metabolism of amino acids and derivatives","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain amino
 acid catabolism","Biosynthesis of DPA-derived SPMs","Biosynthesis of DPAn-3 SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins","Transcriptional regulation by RUNX3","RUNX3 Regulates Immu
ne Response and Cell Migration","Metabolism of steroid hormones","Pregnenolone biosynthesis"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"ALMITIC ACI","palmitic acid","Hexadecanoic acid",57-10-3,57103,"Cetylic acid",palmitate,"n-Hexadecanoic acid","nHexadecanoic acid","Hexadecylic acid",Hydrofol,"n-Hexadecoic acid","nHexadecoic acid",
"1-Pentadecanecarboxylic acid","1Pentadecanecarboxylic acid","Palmitinic acid","Pentadecanecarboxylic acid","C16 fatty acid",hexa}

> <pdid>
PD156167

> <targets>
{Endogenous Metabolite,HSP}

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

> <pubchem_cids>
{985}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  8  7  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.4992    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23578

> <plate>
PLATE 002

> <well>
E11

> <supplier_cmpd_name>
Succinic acid

> <ctcr_id>
13680

> <supplier_cmpd_id>
T2719

> <smiles>
OC(=O)CCC(O)=O

> <pd_targets>
{EGLN1,NAHY,SUCNR1,LMNA,ALDH5A1}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Other nuclear protein",Oxidoreductase,"Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Carboxylic acid receptor","Succinate receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Prolyl hydroxylases","G protein-coupled receptors","GABA turnover","Succinate receptor"}

> <pathway_reactome>
{"Cellular responses to external stimuli","Signal Transduction","Cell Cycle","Neuronal System","Cellular responses to stress","Signaling by GPCR",Mitotic,"Transmission across Chemical Synapses","Cellu
lar response to hypoxia","GPCR downstream signalling","M Phase","Neurotransmitter release cycle","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","G alpha (i) signalling even
ts","Mitotic Metaphase and Anaphase","GABA synthesis",release,"reuptake and degradation","Mitotic Anaphase","Degradation of GABA","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE
) Reformation"}

> <broad_targets>
{ALDH5A1,ASPH,BBOX1,HSD17B6,OXCT1,OXCT2,P3H1,P3H2,P3H3,P4HA1,P4HA2,PLOD1,PLOD3,SDHA,SDHB,SDHC,SDHD,SLC13A1,SLC13A2,SLC13A3,SLC25A10,SUCLA2,SUCLG1,SUCLG2,SUCNR1,TMLHE}

> <broad_moa>
{}

> <synonyms>
{"succinic acid","butanedioic acid",110-15-6,110156,"Amber acid",Asuccin,"Wormwood acid","Dihydrofumaric acid",Katasuccin,Bernsteinsaure,"ethylenesuccinic acid","1,2-Ethanedicarboxylic acid","1,2Ethan
edicarboxylic acid","1,4-Butanedioic acid","1,4Butanedioic acid",Wormwood,Butandisaeure,"Acidum su",T2719,"Succinic acid"}

> <pdid>
PD010208

> <targets>
{"Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{1110}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 14 12  0  0  1  0            999 V2000
    7.5987    0.0016    0.0000 Cl  0  5
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0031    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
    5.0987    0.0016    0.0000 H   0  3
  3  2  1  6
  3  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  1  0
  7 10  1  0
 10 11  1  6
 10 12  1  0
 12  3  1  0
 12 13  1  1
M  CHG  2   1  -1  14   1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23579

> <plate>
PLATE 002

> <well>
F2

> <supplier_cmpd_name>
Alpha-D-galactose

> <ctcr_id>
4298

> <supplier_cmpd_id>
T0591

> <smiles>
[Cl-].N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O.[H+]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{IL1B}

> <broad_moa>
{"glycosylated protein precursor"}

> <synonyms>
{"glu-cosamine hydrochloride","glucosamine hydrochloride","3h-glucosamine hydrochloride","3hglucosamine hydrochloride",SCHEMBL21212,SPECTRUM1500316,HMS1920B13,Pharmakon1600-01500316,Pharmakon160001500
316,CCG-39600,CCG39600,NSC757051,NSC-757051,T4869,T4884,T0591,T0887,T4812,T0592,1500316,D-(+)-ALLOSE,±-D-Glucose,Alpha-D-galactose,D(+)-Glucose,D-Mannose,Mannose,"GLUCOSAMINE HYDROCHLORIDE"}

> <pdid>
PD159046

> <targets>
{Endogenous Metabolite}

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

> <pubchem_cids>
{9859210,11031243}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 14 12  0  0  1  0            999 V2000
    7.5987    0.0016    0.0000 Cl  0  5
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0031    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
    5.0987    0.0016    0.0000 H   0  3
  3  2  1  6
  3  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  1  0
  7 10  1  0
 10 11  1  6
 10 12  1  0
 12  3  1  0
 12 13  1  1
M  CHG  2   1  -1  14   1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23580

> <plate>
PLATE 002

> <well>
F3

> <supplier_cmpd_name>
Mannose

> <ctcr_id>
4298

> <supplier_cmpd_id>
T0592

> <smiles>
[Cl-].N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O.[H+]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{IL1B}

> <broad_moa>
{"glycosylated protein precursor"}

> <synonyms>
{"glu-cosamine hydrochloride","glucosamine hydrochloride","3h-glucosamine hydrochloride","3hglucosamine hydrochloride",SCHEMBL21212,SPECTRUM1500316,HMS1920B13,Pharmakon1600-01500316,Pharmakon160001500
316,CCG-39600,CCG39600,NSC757051,NSC-757051,T4869,T4884,T0591,T0887,T4812,T0592,1500316,D-(+)-ALLOSE,±-D-Glucose,Alpha-D-galactose,D(+)-Glucose,D-Mannose,Mannose,"GLUCOSAMINE HYDROCHLORIDE"}

> <pdid>
PD159046

> <targets>
{Endogenous Metabolite}

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

> <pubchem_cids>
{9859210,11031243}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -3.8976    0.7553    0.0000 C   0  0
   -2.5951    3.0031    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  6 10  1  0
 10 11  1  0
 10 12  2  0
 12  3  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23581

> <plate>
PLATE 002

> <well>
F4

> <supplier_cmpd_name>
Paeonol

> <ctcr_id>
4879

> <supplier_cmpd_id>
T2900

> <smiles>
COc1ccc(C(C)=O)c(O)c1

> <pd_targets>
{CYP3A4,HPGD,MAPK1,ALDH1A1}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450",Kinase,Oxidoreductase,"Cytochrome P450 family 3","Protein Kinase","Cytochrome P450 family 3A","CMGC protein kinase group","Cytochrome P450 3A4","CMGC protein kinase MAPK fami
ly","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","Eicosanoid turnover","Kinases (EC 2.7.x.x)","CYP3 family","Prostaglandin synthases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Mitogen-activated protein kinases (MAP 
kinases)","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Immune System","Metabolism of lipids","Innate Immune System","Biological oxidations","Biosynthesis of specialized proresolving mediators (SPMs)","Toll-like Receptor Cascades","Phase I - F
unctionalization of compounds","Biosynthesis of DHA-derived SPMs","Toll Like Receptor 5 (TLR5) Cascade","Ethanol oxidation","Biosynthesis of maresins","Biosynthesis of D-series resolvins","MyD88 casca
de initiated on plasma membrane","Biosynthesis of maresin-like SPMs","MAP kinase activation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{}

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

> <synonyms>
{PAEONOL,552-41-0,552410,2'-Hydroxy-4'-methoxyacetophenone,2'Hydroxy4'methoxyacetophenone,1-(2-Hydroxy-4-methoxyphenyl)ethanone,1(2Hydroxy4methoxyphenyl)ethanone,Peonol,2-Hydroxy-4-methoxyacetophenone
,2Hydroxy4methoxyacetophenone,1-(2-hydroxy-4-methoxyphenyl)ethan-1-one,1(2hydroxy4methoxyphenyl)ethan1one,"Ethanone, 1-(2-hydroxy-4-methoxyphenyl)-","Ethanone, 1(2hydroxy4methoxyphenyl)","Resacetophen
one-4-methyl ether","Resacetophenone4methyl ether",MF,T2900,1601021,Paeonol}

> <pdid>
PD000445

> <targets>
{Autophagy,Monoamine Oxidase}

> <classes>
{antibacterial,Autophagy,Neuronal Signaling}

> <pubchem_cids>
{11092}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 12 11  0  0  0  0            999 V2000
    5.0987    0.0000    0.0000 O   0  0
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11  3  1  0
 11 12  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23582

> <plate>
PLATE 002

> <well>
F5

> <supplier_cmpd_name>
L-Rhamnose monohydrate

> <ctcr_id>
7815

> <supplier_cmpd_id>
T2928

> <smiles>
O.CC1OC(O)C(O)C(O)C1O

> <pd_targets>
{LECB}

> <pathway_gtopdb>
{"Unclassified protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{15535,6155-35-7,6155357,"L-Rhamnose monohydrate","LRhamnose monohydrate",MFCD00071591,"l-rhamnose monohyd-rate","lrhamnose monohydrate","L-Rhamnopyranose monohydrate","LRhamnopyranose monohydrate","L
-(1-13C)rhamnose monohydrate","L(113C)rhamnose monohydrate","L-(2-13C)rhamnose monohydrate","L(213C)rhamnose monohydrate","L-(3-13C)rhamnose monohydrate","L(313C)rhamnose monohydrate",HMS3651M18,6-met
hyloxane-2,6methyloxane2,3,4,"5-tetrol hyd","5tetrol hyd",S2317,"L-(+)-Rhamnose Monohydrate"}

> <pdid>
PD006312

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{16218576}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    6.4924   -3.7566    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 11  1  0
 17 18  1  0
 18  8  1  0
 18 19  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23583

> <plate>
PLATE 002

> <well>
F6

> <supplier_cmpd_name>
Daidzein

> <ctcr_id>
2933

> <supplier_cmpd_id>
T1238

> <smiles>
Oc1ccc(cc1)C2=COc3cc(O)ccc3C2=O

> <pd_targets>
{MAOA,MAOB,ESR1,ESR2,KDM4E,SMN1,FABZ,ALDH1A1,HPGD,TP53,CA4,MAPT,NPC1,CYP3A4,NA,HSD17B10,PMP22,THPO,CYP1A2,CA12,CA7,CYP2C19,BLM,CYP2D6,CYP2C9,PYK,ALDH2,LMNA,NFKB1,PKM,RAB9A,AKR1B10,CYP19A1,UGT1A1,CACNA
1C,TRPC5,ESRRG,ESRRB,ESRRA}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Epigenetic regulator","Other cytosolic protein",Transporter,"Unclassified protein","Other nuclear protein","Ion channel",Oxidoreductase,"Nuclear receptor",Eraser,Reader
,Lyase,"Cytochrome P450",Hydrolase,Transferase,"Voltage-gated ion channel","Nuclear hormone receptor subfamily 3","Lysine demethylase","Methyl-lysine/arginine binding protein","Cytochrome P450 family 
3","Cytochrome P450 family 1","Cytochrome P450 family 2","Cytochrome P450 family 19","Voltage-gated calcium channel","Transient receptor potential channel","Nuclear hormone receptor subfamily 3 group 
A","Jumonji domain-containing","Tudor domain","Cytochrome P450 family 3A","Cytochrome P450 family 1A","Cytochrome P450 family 2C","Cytochrome P450 family 2D","Cytochrome P450 family 19A","Nuclear horm
one receptor subfamily 3 group B","Nuclear hormone receptor subfamily 3 group A member 1","Nuclear hormone receptor subfamily 3 group A member 2","Cytochrome P450 3A4","Cytochrome P450 1A1","Cytochrom
e P450 2C19","Cytochrome P450 2D6","Cytochrome P450 2C9","Cytochrome P450 19A1","Nuclear hormone receptor subfamily 3 group B member 3","Nuclear hormone receptor subfamily 3 group B member 2","Nuclear
 hormone receptor subfamily 3 group B member 1"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Ion channels","Nuclear hormone receptors","Chromatin modifying enzymes","Eicosanoid turnover","Carbonic anhydrases","SLC superfamily of solute carriers","Cytochrome P4
50","1.-.-.- Oxidoreductases","2.7.1.40 Pyruvate kinases","UDP glucuronosyltransferases (UGT)","Voltage-gated ion channels","Steroid hormone receptors","1.14.11.- Histone demethylases","Prostaglandin 
synthases","SLC65 NPC-type cholesterol transporters","CYP3 family","CYP1 family","CYP2 family: drug metabolising subset",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","Voltage-gated calcium channels","
Transient Receptor Potential channels","3B. Estrogen-related receptors","3A. Estrogen receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","Signal Transduction","Metabolism of RNA",Metabolism,"Cell Cycle","Transport of small molecules","Neuronal System","Developmental Biology",Hemostasis,"DNA Repair","I
mmune System",Disease,"RNA Polymerase II Transcription","Intracellular signaling by second messengers","Metabolism of non-coding RNA","Biological oxidations","Metabolism of lipids","Cell Cycle Checkpo
ints","O2/CO2 exchange in erythrocytes","Transmission across Chemical Synapses","Plasma lipoprotein assembly",remodeling,"and clearance","Metabolism of amino acids and derivatives","Nervous system dev
elopment","Platelet activation","signaling and aggregation","Reversible hydration of carbon dioxide","DNA Double-Strand Break Repair",Mitotic,"Cytokine Signaling in Immune system","Metabolism of carbo
hydrates","Infectious disease","Signaling by Rho GTPases","Metabolism of vitamins and cofactors","Diseases of metabolism","Generic Transcription Pathway","PIP3 activates AKT signaling","snRNP Assembly
","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","G1/S DNA Damage Checkpoints","Erythrocytes take up carbon dioxide and release oxygen","Neurotr
ansmitter receptors and postsynaptic signal transmission","Plasma lipoprotein clearance","Branched-chain amino acid catabolism","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Platel
et Aggregation (Plug Formation)","Homology Directed Repair","Neurotransmitter clearance","M Phase","Signaling by Interleukins","Glucose metabolism","Influenza Infection","Rho GTPase cycle","Metabolism
 of fat-soluble vitamins","Metabolic disorders of biological oxidation enzymes","Axon guidance","Transcriptional regulation by RUNX1","Negative regulation of the PI3K/AKT network","Ethanol oxidation",
"Biosynthesis of DHA-derived SPMs","p53-Dependent G1/S DNA damage checkpoint","Activation of NMDA receptors and postsynaptic events","LDL clearance","Cytochrome P450 - arranged by substrate type","HDR
 through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Serotonin clearance from the synaptic cleft","Mitotic Metaphase and Anaphase","Interleukin-1 family signaling",Glycolysis,"Vi
rus Assembly and Release","RHOBTB GTPase Cycle","Retinoid metabolism and transport","Defective UGT1A1 causes hyperbilirubinemia","NCAM signaling for neurite out-growth","Netrin-1 signaling","Nuclear R
eceptor transcription pathway","Transcriptional regulation by RUNX2","RUNX1 regulates estrogen receptor mediated transcription",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Biosynthesis of D-seri
es resolvins","p53-Dependent G1 DNA Damage Response","Post NMDA receptor activation events","Biosynthesis of maresins",Xenobiotics,"HDR through Homologous Recombination (HRR)","Metabolism of serotonin
","Mitotic Anaphase","Interleukin-1 signaling","Assembly of Viral Components at the Budding Site","RHOBTB3 ATPase cycle","Endogenous sterols","NCAM1 interactions","Role of second messengers in netrin-
1 signaling","Regulation of RUNX2 expression and activity","Stabilization of p53","Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated o
r N-dealkylated by CYP1A2","CYP2E1 reactions","Homologous DNA Pairing and Strand Exchange","Nuclear Envelope (NE) Reassembly","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Transport of HA trimer","NA 
tetramer and M2 tetramer from the endoplasmic reticulum to the Golgi Apparatus","Autodegradation of the E3 ubiquitin ligase COP1","Presynaptic phase of homologous DNA pairing and strand exchange","Ini
tiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ESRRA,ESRRB,ESRRG,TRPC5}

> <broad_moa>
{"estrogen receptor agonist"}

> <synonyms>
{daidzein,486-66-8,486668,"4',7-Dihydroxyisoflavone","4',7Dihydroxyisoflavone",Daidzeol,"7,4'-Dihydroxyisoflavone","7,4'Dihydroxyisoflavone",7-hydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one,7hydroxy3(4h
ydroxyphenyl)4Hchromen4one,7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one,7hydroxy3(4hydroxyphenyl)chromen4one,7-Hydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one,7Hydroxy3(4hydroxyphenyl)4H1benzopyran4on
e,4H-1-Benzopyran-4-one,4H1Benzopyran4one,T1238,ST-110,200789,Daidzein,DAIDZEIN}

> <pdid>
PD002203

> <targets>
{"Negative control for Genistein."}

> <classes>
{phytoestrogen}

> <pubchem_cids>
{5281708}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 41 44  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0  2  0  0  0
    1.3092    5.2494    0.0000 C   0  0  1  0  0  0
    0.0127    6.0039    0.0000 O   0  0
    2.6108    5.9949    0.0000 C   0  0  2  0  0  0
    2.6160    7.4949    0.0000 O   0  0
    3.9072    5.2405    0.0000 C   0  0  1  0  0  0
    5.2080    5.9891    0.0000 C   0  0
    5.2111    7.4890    0.0000 O   0  0
    3.9020    3.7405    0.0000 O   0  0
    2.6004    2.9949    0.0000 C   0  0  1  0  0  0
    2.5984    1.4941    0.0000 O   0  0
    3.8966    0.7411    0.0000 C   0  0
    3.8968   -0.7589    0.0000 C   0  0
    5.1959   -1.5089    0.0000 C   0  0
    5.1959   -3.0089    0.0000 O   0  0
    6.4949   -0.7588    0.0000 C   0  0
    7.7962   -1.5065    0.0000 C   0  0
    7.7989   -3.0065    0.0000 O   0  0
    9.0948   -0.7542    0.0000 C   0  0
   10.3962   -1.5019    0.0000 C   0  0
   11.6948   -0.7495    0.0000 C   0  0
   12.9966   -1.4949    0.0000 C   0  0
   14.2930   -0.7404    0.0000 C   0  0
   14.2877    0.7596    0.0000 C   0  0
   15.5841    1.5141    0.0000 O   0  0
   12.9860    1.5051    0.0000 C   0  0
   11.6896    0.7505    0.0000 C   0  0
    6.4948    0.7412    0.0000 C   0  0
    7.7938    1.4912    0.0000 O   0  0
    5.1957    1.4911    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  6
  6  5  1  6
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  1  1
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15  6  1  0
 15 16  1  1
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 26  1  0
 21 33  1  0
 33 34  1  0
 33 35  2  0
 35 17  1  0
  4 36  1  0
 36 37  1  1
 36 38  1  0
 38 39  1  1
 38 40  1  0
 40  2  1  0
 40 41  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23584

> <plate>
PLATE 002

> <well>
F7

> <supplier_cmpd_name>
Naringin

> <ctcr_id>
7493

> <supplier_cmpd_id>
T0595

> <smiles>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc3cc(O)c(C(=O)CCc4ccc(O)cc4)c(O)c3)[C@H](O)[C@H](O)[C@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"cytochrome P450 inhibitor"}

> <synonyms>
{"naringin dihydrochalcone",18916-17-1,18916171,UNII-7233QDO0QW,UNII7233QDO0QW,7233QDO0QW,"FEMA no. 4495",naringin-dihydrochalcone,naringindihydrochalcone,"EC 700-320-7","EC 7003207",SCHEMBL3119273,"P
hloretin, 4'-(2-O-alpha-L-rhamno-beta-D-glucopyranoside)","Phloretin, 4'(2OalphaLrhamnobetaDglucopyranoside)",HY-N0119,HYN0119,"naringin dihydrochalco",S2389,"Naringin Dihydrochalcone",Naringin}

> <pdid>
PD021641

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{9894584}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 58 61  0  0  1  0            999 V2000
    7.7273    1.5699    0.0000 C   0  0
    6.6012    0.5790    0.0000 C   0  0
    5.1755    1.0398    0.0000 C   0  0  1  0  0  0
    2.0369   -0.8553    0.0000 O   0  0
    1.9056   -6.1149    0.0000 C   0  0
    0.8731   -7.2030    0.0000 O   0  0
    3.1012   -6.0222    0.0000 C   0  0  2  0  0  0
    4.2341   -7.0053    0.0000 C   0  0
    3.0192   -4.7402    0.0000 C   0  0  1  0  0  0
    1.6883   -4.0414    0.0000 O   0  0
    0.4189   -4.8421    0.0000 C   0  0  1  0  0  0
    0.4741   -6.3411    0.0000 C   0  0
   -0.7964   -7.1384    0.0000 C   0  0  1  0  0  0
   -2.0861   -7.9044    0.0000 C   0  0
    0.5287   -7.7985    0.0000 O   0  0
    0.6584   -9.2929    0.0000 C   0  0
   -2.1222   -6.4368    0.0000 C   0  0  1  0  0  0
   -3.3927   -7.2342    0.0000 O   0  0
   -2.1775   -4.9379    0.0000 C   0  0  2  0  0  0
   -3.5033   -4.2363    0.0000 C   0  0
   -0.9070   -4.1405    0.0000 O   0  0
    4.0230   -4.0908    0.0000 C   0  0  2  0  0  0
    5.3686   -4.7537    0.0000 C   0  0
    3.9276   -2.9167    0.0000 C   0  0  1  0  0  0
    2.4313   -2.7676    0.0000 O   0  0
    1.8127   -1.4002    0.0000 C   0  0  2  0  0  0
    2.6895   -0.1831    0.0000 O   0  0
    2.0740    1.1848    0.0000 C   0  0  2  0  0  0
    2.9509    2.4018    0.0000 C   0  0
    0.5816    1.3357    0.0000 C   0  0
   -0.2953    0.1187    0.0000 C   0  0  1  0  0  0
    0.3203   -1.2492    0.0000 C   0  0  1  0  0  0
   -0.5566   -2.4662    0.0000 O   0  0
   -1.7888    0.2666    0.0000 N   0  0
   -2.6639   -0.9517    0.0000 C   0  0
   -2.4067    1.6334    0.0000 C   0  0
    4.9190   -2.2614    0.0000 C   0  0  2  0  0  0
    3.5555   -1.6363    0.0000 C   0  0
    6.1829   -1.4536    0.0000 O   0  0
    5.8940   -2.7268    0.0000 C   0  0
    6.7389   -2.1388    0.0000 C   0  0  1  0  0  0
    8.0627   -2.8441    0.0000 C   0  0
    6.7621   -0.7163    0.0000 C   0  0  2  0  0  0
    7.8658   -0.8161    0.0000 N   0  0
    8.4231    0.0159    0.0000 C   0  0  1  0  0  0
    9.9160   -0.1798    0.0000 C   0  0
   10.4914   -1.5659    0.0000 O   0  0
   11.9794   -1.7616    0.0000 C   0  0
   12.5547   -3.1478    0.0000 C   0  0
   14.0428   -3.3435    0.0000 O   0  0
   14.6178   -4.7289    0.0000 C   0  0
    7.9917    1.0453    0.0000 O   0  0
    6.9533    1.1062    0.0000 C   0  0  2  0  0  0
    6.3446    0.2302    0.0000 C   0  0  1  0  0  0
    4.8515    0.3738    0.0000 C   0  0
    6.0722    1.6564    0.0000 C   0  0  1  0  0  0
    7.3688    2.4107    0.0000 C   0  0
    4.7436    2.3528    0.0000 O   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  1
 11 10  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 13 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  6
 19 21  1  0
 21 11  1  0
  9 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  1
 26 25  1  1
 26 27  1  0
 27 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 26  1  0
 32 33  1  6
 31 34  1  1
 34 35  1  0
 34 36  1  0
 24 37  1  0
 37 38  1  1
 37 39  1  0
 37 40  1  0
 40 41  1  0
 41 42  1  6
 41 43  1  0
 43 44  1  1
 44 45  1  0
 45 46  1  6
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 45 52  1  0
 53 52  1  6
 53 54  1  0
 54 43  1  0
 54 55  1  6
 53 56  1  0
 56  3  1  0
 56 57  1  6
 56 58  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23585

> <plate>
PLATE 002

> <well>
F8

> <supplier_cmpd_name>
Dirithromycin

> <ctcr_id>
3054

> <supplier_cmpd_id>
T0971

> <smiles>
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)[C@@H]4N[C@@H](COCCOC)O[C@H]([C@H]4C)[C@]1(C)O

> <pd_targets>
{KMT2A,MEN1,LMNA,XIAP}

> <pathway_gtopdb>
{"Epigenetic regulator","Other nuclear protein","Other cytosolic protein",Reader,Bromodomain}

> <pathway_chembl>
{"Other protein targets","Inhibitors of apoptosis (IAP) protein family"}

> <pathway_reactome>
{"Cell Cycle","Programmed Cell Death",Mitotic,Apoptosis,"M Phase","Intrinsic Pathway for Apoptosis","Mitotic Metaphase and Anaphase","Apoptotic factor-mediated response","Mitotic Anaphase","Cytochrome
 c-mediated apoptotic response","Nuclear Envelope (NE) Reassembly","Formation of apoptosome","Initiation of Nuclear Envelope (NE) Reformation","Regulation of the apoptosome activity"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial 50S ribosomal subunit inhibitor"}

> <synonyms>
{Noriclan,Valodin,"CCRIS 9506",NCGC00178154-03,NCGC0017815403,Dirithromycin,62013-04-1,62013041,Dirithromycine,Dirithromycinum,Diritromicina,Dynabac,"LY 237216",LY-237216,LY237216,UNII-1801D76STL,UNII
1801D76STL,MLS000028564,SMR000058954,MLS001074061,CHEBI:474014,1801D76STL,MFCD00865041,C42,1504144,Prestw-557,DIRITHROMYCIN}

> <pdid>
PD001262

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{6473883}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 64 71  0  0  1  0            999 V2000
   -1.2767   -0.0540    0.0000 C   0  0
    0.0200    0.7000    0.0000 C   0  0  1  0  0  0
    1.2500    0.0000    0.0000 C   0  0
    1.2500   -1.6800    0.0000 C   0  0
    2.4800   -2.4800    0.0000 C   0  0
    2.4800   -4.1900    0.0000 C   0  0
    1.2500   -4.9900    0.0000 C   0  0
    1.2500   -6.5900    0.0000 O   0  0
    3.7100   -6.5900    0.0000 C   0  0  1  0  0  0
    3.7100   -4.9900    0.0000 C   0  0  2  0  0  0
    4.9400   -4.1900    0.0000 C   0  0  1  0  0  0
    6.1800   -4.9900    0.0000 C   0  0
    6.1800   -6.5900    0.0000 C   0  0
    4.9400   -7.5000    0.0000 C   0  0  1  0  0  0
    4.9371   -9.0000    0.0000 O   0  0
    7.5181   -7.2678    0.0000 C   0  0
    4.9400   -2.4800    0.0000 C   0  0
    3.6228   -1.7623    0.0000 O   0  0
    6.1800   -1.6800    0.0000 O   0  0
    6.1800    0.0000    0.0000 C   0  0  1  0  0  0
    4.9400    0.7000    0.0000 C   0  0
    4.9400    2.4100    0.0000 C   0  0  1  0  0  0
    3.7100    3.2100    0.0000 C   0  0
    2.4800    2.4100    0.0000 C   0  0
    1.2500    3.2100    0.0000 C   0  0
    0.0200    2.4100    0.0000 C   0  0  1  0  0  0
   -1.2647    3.1854    0.0000 O   0  0
   -1.2351    4.6859    0.0000 C   0  0  1  0  0  0
   -2.5181    5.4633    0.0000 C   0  0
   -2.4864    6.9630    0.0000 C   0  0  1  0  0  0
   -1.1719    7.6854    0.0000 C   0  0  2  0  0  0
    0.1111    6.9081    0.0000 C   0  0  1  0  0  0
    0.0794    5.4085    0.0000 O   0  0
    1.4256    7.6306    0.0000 C   0  0
   -1.1433    9.1860    0.0000 O   0  0
   -2.4280    9.9618    0.0000 C   0  0  1  0  0  0
   -2.4016   11.4616    0.0000 C   0  0
   -3.6873   12.2344    0.0000 C   0  0  1  0  0  0
   -4.9993   11.5074    0.0000 C   0  0  2  0  0  0
   -5.0258   10.0076    0.0000 C   0  0  1  0  0  0
   -3.7402    9.2348    0.0000 O   0  0
   -6.3378    9.2807    0.0000 C   0  0
   -6.2849   12.2802    0.0000 O   0  0
   -3.6577   13.7349    0.0000 O   0  0
   -2.3446   14.4600    0.0000 C   0  0
   -3.7717    7.7380    0.0000 O   0  0
   -5.0852    7.0137    0.0000 C   0  0
    1.2500    4.7100    0.0000 C   0  0
    6.1800    3.2100    0.0000 O   0  0
    7.4100    2.4100    0.0000 C   0  0  2  0  0  0
    7.4100    0.7000    0.0000 C   0  0
    7.4100    4.0000    0.0000 C   0  0
    8.6400    4.8000    0.0000 C   0  0
    9.8600    4.0000    0.0000 C   0  0  1  0  0  0
    9.8600    2.4100    0.0000 C   0  0  2  0  0  0
    8.6400    1.6100    0.0000 O   0  0
   11.1805    1.6968    0.0000 C   0  0
   11.1944    0.1953    0.0000 C   0  0
   12.5002   -0.5430    0.0000 C   0  0
   13.7924    0.2187    0.0000 C   0  0
   13.7789    1.7186    0.0000 C   0  0
   12.4732    2.4569    0.0000 C   0  0
   11.1798    4.7128    0.0000 C   0  0
    2.3915   -5.7053    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  9  8  1  1
  9 10  1  0
 10  6  1  0
 10 11  1  0
 11 12  1  6
 12 13  2  3
 13 14  1  0
 14  9  1  0
 14 15  1  1
 13 16  1  0
 11 17  1  0
 17 18  2  0
 17 19  1  0
 20 19  1  1
 20 21  1  0
 22 21  1  1
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26  2  1  0
 26 27  1  6
 28 27  1  1
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 28  1  0
 32 34  1  6
 31 35  1  1
 36 35  1  6
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 36  1  0
 40 42  1  1
 39 43  1  6
 38 44  1  1
 44 45  1  0
 30 46  1  6
 46 47  1  0
 25 48  1  0
 22 49  1  0
 50 49  1  6
 50 51  1  0
 51 20  1  0
 50 52  1  0
 52 53  2  3
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 50  1  0
 55 57  1  1
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 57  1  0
 54 63  1  6
 10 64  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23586

> <plate>
PLATE 002

> <well>
F9

> <supplier_cmpd_name>
Doramectin

> <ctcr_id>
10991

> <supplier_cmpd_id>
T0969

> <smiles>
C[C@H]1/C=C/C=C/2\CO[C@H]3[C@@]2([C@@H](C=C([C@H]3O)C)C(=O)O[C@H]4C[C@@H](C/C=C(/[C@H]1O[C@H]5C[C@@H]([C@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O)OC)OC)\C)O[C@]7(C4)C=C[C@@H]([C@H](O7)C8CCCCC
8)C)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{Doramectin,117704-25-3,117704253,UNII-KGD7A54H5P,UNIIKGD7A54H5P,KGD7A54H5P,"UK-67,994","UK67,994",Doramectina,Doramectine,Doramectinum,"Doramectine (INN-French)","Doramectine (INNFrench)","Doramectin
um (INN-Latin)","Doramectinum (INNLatin)","Doramectina (INN-Spanish)","Doramectina (INNSpanish)","Doramectin (USAN:INN:BAN)","HSDB 7452",NCGC00185761-01,NCGC0018576101,C50H74O,T0969}

> <pdid>
PD012887

> <targets>
{Antiparasitic}

> <classes>
{Others}

> <pubchem_cids>
{9832750}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0031    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0031    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  2  0
 11  2  1  0
 11 12  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23587

> <plate>
PLATE 002

> <well>
F10

> <supplier_cmpd_name>
Pyridoxine

> <ctcr_id>
4871

> <supplier_cmpd_id>
T0973

> <smiles>
Cc1ncc(CO)c(CO)c1O

> <pd_targets>
{HPGD,HSD17B10,KDM4E,ALDH1A1,LMNA}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Oxidoreductase,Eraser,"Lysine demethylase","Jumonji domain-containing","Other nuclear protein"}

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

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of amino acids and derivatives","Biological oxidations","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain amino acid catabolism
","Phase I - Functionalization of compounds","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Biosynthesis of D-series resolvins","Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase"
,"Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{DDC,PDXK}

> <broad_moa>
{"vitamin B"}

> <synonyms>
{pyridoxine,65-23-6,65236,"vitamin B6",Pyridoxol,Gravidox,Pyridoxin,"3-hydroxy-4,5-bis(hydroxymethyl)-2-methylpyridine","3hydroxy4,5bis(hydroxymethyl)2methylpyridine",Hydoxin,Adermine,Pyridoxolum,"3,4
-Pyridinedimethanol, 5-hydroxy-6-methyl-","3,4Pyridinedimethanol, 5hydroxy6methyl","5-Hydroxy-6-methyl-3,4-pyridinedimethanol","5Hydroxy6methyl3,4pyridinedimethanol",4,5-bis(hyd,5bis(hyd,T3O2784,T0973
,1505453,"Vitamin B6",Pyridoxine,PYRIDOXINE}

> <pdid>
PD010192

> <targets>
{Vitamin}

> <classes>
{"enzyme cofactor","vitamin B6"}

> <pubchem_cids>
{1054}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 26 30  0  0  0  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -2.5980   -6.0000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
   -0.1847   -6.2530    0.0000 N   0  0
   -0.7948   -7.6233    0.0000 C   0  0
   -0.1846   -8.9924    0.0000 C   0  0
   -1.0662  -10.2059    0.0000 C   0  0
   -2.5580  -10.0491    0.0000 C   0  0
   -3.1681   -8.6788    0.0000 C   0  0
   -2.2866   -7.4665    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 15  1  0
 23 18  1  0
 16 24  1  0
 24 12  1  0
 24 25  1  0
 25 26  1  0
 26  5  1  0
 26 10  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23588

> <plate>
PLATE 002

> <well>
F11

> <supplier_cmpd_name>
Yohimbine hydrochloride

> <ctcr_id>
1746

> <supplier_cmpd_id>
T2142

> <smiles>
COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC12

> <pd_targets>
{HTR1B,HTR1F,HTR2B,HTR5A,ADRA2C,ADRA2A,ADRA2B,HTR2A,HTR1D,CYP2D6,ADRA1A,ADRA1B,ADRA1D,CACNA1C,TOP1,HTR7,DRD2,HTR1E,HTR1A,SCN1A,SCN2A,SCN3A,DRD1,DRD3,DRD4,DRD5,CDC25A,THRB,PMP22,HPGD,MTOR,HTR6,HTR2C,KC
NJ1,KCNJ10,KCNJ11,KCNJ12,KCNJ14,KCNJ15,KCNJ8,KMT2A,MEN1,MAPT,NS1,ALD,KDM4E,TGR,ALDH1A1,CHRM1,CYP1A2,NFKB1,CYP3A4,IMPA1,LMNA,TSHR,HIF1A,AMPC,ADORA2B,BLM,BCHE}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Ion channel","Transcription factor","Unclassified protein","Family A G protein-coupled receptor","Cytochrome P450","Voltage-gated ion channel",Isomerase,Phosphatase,"Nucle
ar receptor",Kinase,"Small molecule receptor (family A GPCR)","Cytochrome P450 family 2","Voltage-gated calcium channel","Voltage-gated sodium channel","Protein Phosphatase","Nuclear hormone receptor 
subfamily 1","Protein Kinase","Monoamine receptor","Cytochrome P450 family 2D","Serine/threonine/tyrosine protein phosphatase","Nuclear hormone receptor subfamily 1 group A","Atypical protein kinase g
roup","Serotonin receptor","Adrenergic receptor","Cytochrome P450 2D6","Dopamine receptor","Nuclear hormone receptor subfamily 1 group A member 2","Atypical protein kinase PIKK family","Atypical prote
in kinase FRAP subfamily","Epigenetic regulator","Other cytosolic protein","Other nuclear protein",Reader,Eraser,Oxidoreductase,Hydrolase,Bromodomain,"Lysine demethylase","Cytochrome P450 family 1","C
ytochrome P450 family 3","Peptide receptor (family A GPCR)","Jumonji domain-containing","Cytochrome P450 family 1A","Cytochrome P450 family 3A","Glycohormone receptor","Acetylcholine receptor","Cytoch
rome P450 1A1","Cytochrome P450 3A4","Nucleotide-like receptor (family A GPCR)","Adenosine receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","G protein-coupled receptors","Cytochrome P450","Voltage-gated ion channels","DNA topoisomerases","Nuclear hormone receptors","Eicosanoid turnover","Kinases (EC 2.7.x
.x)","5-Hydroxytryptamine receptors",Adrenoceptors,"CYP2 family: drug metabolising subset","Voltage-gated calcium channels","Dopamine receptors","1A. Thyroid hormone receptors","Prostaglandin synthase
s",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily","Chromatin modifying enzymes","Inositol phosphate turnover","1.14.11.- Histone demethylases","Acetylcholine
 receptors (muscarinic)","CYP1 family","CYP3 family","Inositol monophosphatase","Glycoprotein hormone receptors","Acetylcholine turnover","Adenosine receptors"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Developmental Biology","Metabolism of proteins",Disease,"Cell Cycle","Gene expression (Transcription)","Signaling by GPCR","Biological oxidations","Nervous system de
velopment","Post-translational protein modification","Infectious disease","Cell Cycle Checkpoints","Metabolism of lipids","RNA Polymerase II Transcription","GPCR ligand binding","Phase I - Functionali
zation of compounds","Axon guidance",SUMOylation,"Leishmania infection","G1/S DNA Damage Checkpoints","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Biosynthesis of specialized pror
esolving mediators (SPMs)","Generic Transcription Pathway","Class A/1 (Rhodopsin-like receptors)","Cytochrome P450 - arranged by substrate type","NCAM signaling for neurite out-growth","SUMO E3 ligase
s SUMOylate target proteins","Leishmania parasite growth and survival","p53-Independent G1/S DNA damage checkpoint","Biosynthesis of DHA-derived SPMs","Transcriptional Regulation by TP53","Amine ligan
d-binding receptors",Xenobiotics,"NCAM1 interactions","SUMOylation of DNA replication proteins","Anti-inflammatory response favouring Leishmania parasite infection","p53-Independent DNA Damage Respons
e","SUMOylation of intracellular receptors","Biosynthesis of D-series resolvins","Regulation of TP53 Activity","Serotonin receptors",Adrenoceptors,"CYP2E1 reactions","ADORA2B mediated anti-inflammator
y cytokines production","Dopamine receptors","Ubiquitin Mediated Degradation of Phosphorylated Cdc25A","Regulation of TP53 Expression and Degradation","Regulation of TP53 Degradation","Neuronal System
","Immune System","Cellular responses to external stimuli","Transmission across Chemical Synapses","Cytokine Signaling in Immune system","Inositol phosphate metabolism",Mitotic,"Cellular responses to 
stress","Neurotransmitter receptors and postsynaptic signal transmission","Signaling by Interleukins","Synthesis of IP2",IP,"and Ins in the cytosol","M Phase","Cellular response to hypoxia","Activatio
n of NMDA receptors and postsynaptic events","Ethanol oxidation","Interleukin-1 family signaling","Mitotic Metaphase and Anaphase","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor A
lpha","Post NMDA receptor activation events","Interleukin-1 signaling","Biosynthesis of maresins","Mitotic Anaphase","Activation of AMPK downstream of NMDARs","Muscarinic acetylcholine receptors","Aro
matic amines can be N-hydroxylated or N-dealkylated by CYP1A2","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of maresin-like SPMs","Nuclear Envelope (NE) Reassembly","Initiation of Nuclea
r Envelope (NE) Reformation","DNA Repair","DNA Double-Strand Break Repair","Homology Directed Repair","Phospholipid metabolism","HDR through Homologous Recombination (HRR) or Single Strand Annealing (
SSA)","Glycerophospholipid biosynthesis","HDR through Homologous Recombination (HRR)","Synthesis of PC","Homologous DNA Pairing and Strand Exchange","Presynaptic phase of homologous DNA pairing and st
rand exchange"}

> <broad_targets>
{ADRA2A,ADRA2B,ADRA2C,DRD2,DRD3,HTR1A,HTR1B,HTR1D,HTR1E,HTR1F,HTR2A,HTR2B,HTR2C,HTR5A,HTR7,KCNJ1,KCNJ10,KCNJ11,KCNJ12,KCNJ14,KCNJ15,KCNJ8}

> <broad_moa>
{"adrenergic receptor antagonist"}

> <synonyms>
{beta-Yohimbine,betaYohimbine,549-84-8,549848,Isorauhimbin,NSC407306,CHEBI:48565,"methyl 17-hydroxy-20xi-yohimban-16-carboxylate","methyl 17hydroxy20xiyohimban16carboxylate","3-Epirauwolscine; 3-epi-R
auwolscine","3Epirauwolscine; 3epiRauwolscine","Methyl 17-hydroxyyohimban-16-carboxylate","Methyl 17hydroxyyohimban16carboxylate",alpha-Yohimbine;Corynanthidine;Isoyohimbine,alphaYohimbine;Corynanthid
ine;Isoyohimbine,483-09-0,483090,Cor,T2142,T4429,"NSC 407306","Yohimbine hydrochloride","Rauwolscine hydrochloride",Rauhimbin}

> <pdid>
PD001539

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{2866}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 23 26  0  0  1  0            999 V2000
    2.5981    0.0000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2990   -3.7500    0.0000 C   0  0
    2.5981   -3.0000    0.0000 C   0  0  2  0  0  0
    2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
    3.8971   -0.7500    0.0000 C   0  0
    5.1962   -1.5000    0.0000 C   0  0
    5.1962   -3.0000    0.0000 C   0  0  1  0  0  0
    6.1061   -2.5853    0.0000 C   0  0
    3.8971   -3.7500    0.0000 C   0  0  1  0  0  0
    4.2297   -5.2071    0.0000 C   0  0
    5.7224   -5.3544    0.0000 C   0  0
    6.3238   -3.9802    0.0000 C   0  0  2  0  0  0
    6.6076   -3.0213    0.0000 O   0  0
    7.3163   -5.0884    0.0000 C   0  0
    8.3343   -6.1901    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  2  1  0
  8  9  1  0
  9 10  1  0
 11 10  1  6
 11 12  1  0
 12  2  1  0
 12 13  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 11  1  0
 17 18  1  1
 18 19  1  0
 19 20  1  0
 20 15  1  0
 20 21  1  1
 20 22  1  0
 22 23  3  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23589

> <plate>
PLATE 002

> <well>
G2

> <supplier_cmpd_name>
Ethisterone

> <ctcr_id>
5549

> <supplier_cmpd_id>
T0301

> <smiles>
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC[C@@]4(O)C#C

> <pd_targets>
{KMT2A,MEN1,PGR,SHBG,AR,PPO2,LMNA,NR3C1}

> <pathway_gtopdb>
{"Epigenetic regulator","Transcription factor","Secreted protein",Enzyme,"Other nuclear protein",Reader,"Nuclear receptor",Oxidoreductase,Bromodomain,"Nuclear hormone receptor subfamily 3","Nuclear ho
rmone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group C member 3","Nuclear hormone receptor subfamily 3 group C member 4","Nuclear hormone receptor subfamily 3 group C member
 1"}

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

> <pathway_reactome>
{"Gene expression (Transcription)","Cell Cycle","RNA Polymerase II Transcription",Mitotic,"Generic Transcription Pathway","M Phase","Transcriptional regulation by RUNX2","Mitotic Metaphase and Anaphas
e","FOXO-mediated transcription","RUNX2 regulates bone development","Mitotic Anaphase","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","RUNX2 regulates osteoblast diff
erentiation","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{TYR}

> <broad_moa>
{"progestogen hormone"}

> <synonyms>
{ethisterone,434-03-7,434037,Aethisteron,17alpha-Ethynyltestosterone,17alphaEthynyltestosterone,Pregneninolone,Anhydrohydroxyprogesterone,Ethynyltestosterone,Aethisteronum,Ethisteronum,Etisterona,Nuge
storal,Progestoral,UNII-P201BVY1MJ,UNIIP201BVY1MJ,17alpha-Ethinyltestosterone,17alphaEthinyltestosterone,Anhydroxyprogest,Prestw-261,Ethisterone}

> <pdid>
PD001042

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5284557}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 31 34  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5987    1.5004    0.0000 C   0  0  2  0  0  0
    2.7389    2.9803    0.0000 C   0  0
    4.2066    3.2901    0.0000 C   0  0
    4.9545    1.9908    0.0000 C   0  0
    6.4461    1.8320    0.0000 O   0  0
    3.9492    0.8775    0.0000 O   0  0
    4.6721    4.7160    0.0000 C   0  0
    3.6700    5.8321    0.0000 C   0  0
    2.2024    5.5224    0.0000 C   0  0
    1.7368    4.0964    0.0000 C   0  0
    4.1329    7.2598    0.0000 O   0  0
    3.1292    8.3745    0.0000 C   0  0
    6.1400    5.0289    0.0000 O   0  0
    6.6035    6.4555    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  3
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2990   -3.7500    0.0000 C   0  0
    2.5981   -3.0000    0.0000 C   0  0
    2.5981   -1.5000    0.0000 C   0  0
    3.8963   -0.7469    0.0000 O   0  0
    3.8949    0.2531    0.0000 C   0  0
    3.7124   -4.0030    0.0000 O   0  0
    3.1023   -5.3733    0.0000 C   0  0
    1.6105   -5.2165    0.0000 O   0  0
    0.0000    3.0000    0.0000 C   0  0
    9.1038    1.5009    0.0000 Cl  0  5
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  3  8  1  6
  5  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  4  1  0
 10 13  1  0
 13 14  1  0
  9 15  1  0
 15 16  1  0
  2 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20  1  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24  1  1  0
 24 25  1  0
 25 26  1  0
 23 27  1  0
 27 28  1  0
 28 29  1  0
 29 22  1  0
 17 30  1  0
M  CHG  2  17   1  31  -1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23590

> <plate>
PLATE 002

> <well>
G3

> <supplier_cmpd_name>
Noscapine hydrochloride

> <ctcr_id>
11322

> <supplier_cmpd_id>
T0981

> <smiles>
c12[C@H]([C@@H]3c4c(C(=O)O3)c(c(cc4)OC)OC)[NH+](CCc2cc2c(c1OC)OCO2)C.[Cl-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Noscapine hydrochloride",912-60-7,912607,UNII-TTN62ITH9I,UNIITTN62ITH9I,TTN62ITH9I,Teletux,Tucotine,Stilco,"Lyobex retard","Difmetus Kapseln","Tussicure P","Germose Noscapine","Opian hydrochloride",
"Vadebex hydrochloride","Coscopin hydrochloride",Ne,T0981}

> <pdid>

> <targets>
{"Opioid alkaloid"}

> <classes>
{Endocrinology/Hormones,"GPCR/G Protein",Neuroscience}

> <pubchem_cids>
{442329}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  9  8  0  0  1  0            999 V2000
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0011    1.5002    0.0000 C   0  0
    0.0007    0.0004    0.0000 S   0  0
    2.6000    0.0000    0.0000 C   0  0  2  0  0  0
    2.6000   -1.5000    0.0000 N   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 O   0  0
    5.1992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  1  0
  7  9  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23591

> <plate>
PLATE 002

> <well>
G4

> <supplier_cmpd_name>
Artamine

> <ctcr_id>
4015

> <supplier_cmpd_id>
T0983

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

> <pd_targets>
{DAPE,ALDH1A1,CYP1A2,FFP,MAPT,ALD}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein",Hydrolase,Oxidoreductase,"Cytochrome P450",Transferase,"Cytochrome P450 family 1","Cytochrome P450 family 1A","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP1 family"}

> <pathway_reactome>
{Metabolism,"Neuronal System","Biological oxidations","Transmission across Chemical Synapses","Phase I - Functionalization of compounds","Neurotransmitter receptors and postsynaptic signal transmissio
n","Ethanol oxidation","Cytochrome P450 - arranged by substrate type","Activation of NMDA receptors and postsynaptic events",Xenobiotics,"Post NMDA receptor activation events","Aromatic amines can be 
N-hydroxylated or N-dealkylated by CYP1A2","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{L-Penicillamine,LPenicillamine,1113-41-3,1113413,3-Mercapto-L-valine,3MercaptoLvaline,"Penicillamine L-form","Penicillamine Lform","(R)-2-Amino-3-mercapto-3-methylbutanoic acid","(R)2Amino3mercapto3m
ethylbutanoic acid",L-(+)-beta-Mercaptovaline,L(+)betaMercaptovaline,3-sulfanyl-L-valine,3sulfanylLvaline,"(2R)-2-amino-3-methyl-3-sulfanylbutanoic acid","(2R)2amino3methyl3sulfanylbutanoic acid",UNII
-NO1YIB7OIG,UNIINO1YIB7OIG,3,3-Dimethyl-L,3DimethylL,T0983,T0983L,Prestw-1477,Artamine,DL-Penicillamine,Penicillamine}

> <pdid>
PD001813

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{92863,6926436}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 18 19  0  0  1  0            999 V2000
    5.1937   -3.0093    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2570    0.0000 O   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 S   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.0479    2.0470    0.0000 C   0  0  2  0  0  0
   -3.4968    2.4352    0.0000 N   0  0
   -0.7488    2.7970    0.0000 C   0  0
   -0.3606    4.2459    0.0000 O   0  0
    2.6003    1.4978    0.0000 C   0  0
    2.6029    2.9978    0.0000 O   0  0
    3.8983    0.7459    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  6
 10 11  1  0
 11  6  1  0
  9 12  1  0
 12 13  1  6
 12 14  1  0
 14  8  1  0
 14 15  2  0
  7 16  1  0
 16 17  1  0
 16 18  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23592

> <plate>
PLATE 002

> <well>
G5

> <supplier_cmpd_name>
7-Aminocephalosporanic acid

> <ctcr_id>
1978

> <supplier_cmpd_id>
T0989

> <smiles>
CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N)C2=O)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"beta lactamase inhibitor"}

> <synonyms>
{7-AMIN,7AMIN,"7-Aminocephalosporanic acid","7Aminocephalosporanic acid",957-68-6,957686,7-ACA,7ACA,"7-Aminocephalosporinic acid","7Aminocephalosporinic acid",7-ACS,7ACS,"7beta-Aminocephalosporanic ac
id","7betaAminocephalosporanic acid",UNII-9XI67897RG,UNII9XI67897RG,CHEBI:2255,"(7R)-7-aminocephalosporanic acid","(7R)7aminocephalosporanic acid",MFCD00005177,(7R)-7-Aminocephalosporanate,(7R)7Aminoc
ephalosporanate,Ceph,T0989,Prestw-424,"Cephalosporanic acid, 7-amino"}

> <pdid>
PD000302

> <targets>
{Antibiotic,Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
{441328,7058093}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 64 67  0  0  1  0            999 V2000
   -2.5342    0.6545    0.0000 C   0  0
   -1.0751    1.0026    0.0000 C   0  0
   -0.0444   -0.0846    0.0000 C   0  0  1  0  0  0
   -0.2779   -1.5858    0.0000 O   0  0
    0.8893   -2.6474    0.0000 C   0  0
    0.5280   -4.1032    0.0000 O   0  0
    2.4072   -2.2573    0.0000 C   0  0
    3.5280   -3.3637    0.0000 C   0  0  1  0  0  0
    3.0647   -4.7904    0.0000 O   0  0
    5.0831   -3.1273    0.0000 C   0  0  2  0  0  0
    5.6081   -1.7222    0.0000 C   0  0
    6.1000   -4.3227    0.0000 C   0  0  1  0  0  0
    5.4914   -5.6959    0.0000 O   0  0
    6.3748   -6.9092    0.0000 C   0  0  2  0  0  0
    7.8662   -6.7478    0.0000 O   0  0
    8.7516   -7.9586    0.0000 C   0  0  2  0  0  0
   10.2429   -7.7973    0.0000 C   0  0
    8.1458   -9.3308    0.0000 C   0  0  1  0  0  0
    9.0342  -10.5405    0.0000 O   0  0
   10.5260  -10.3769    0.0000 C   0  0  1  0  0  0
   11.4157  -11.5846    0.0000 C   0  0
   12.9065  -11.4180    0.0000 C   0  0  1  0  0  0
   14.3928  -11.2163    0.0000 C   0  0
   12.2732  -12.7778    0.0000 O   0  0
   13.5076  -10.0437    0.0000 C   0  0  1  0  0  0
   14.9983   -9.8772    0.0000 O   0  0
   12.6180   -8.8360    0.0000 C   0  0  2  0  0  0
   13.2191   -7.4617    0.0000 C   0  0
   11.1272   -9.0026    0.0000 O   0  0
    6.6545   -9.4922    0.0000 C   0  0  1  0  0  0
    5.7690   -8.2814    0.0000 C   0  0  1  0  0  0
    4.2778   -8.4429    0.0000 O   0  0
    6.0511  -10.8664    0.0000 N   0  0
    6.9382  -12.0760    0.0000 C   0  0
    4.5601  -11.0304    0.0000 C   0  0
    7.6765   -4.2613    0.0000 C   0  0  1  0  0  0
    8.4628   -5.5397    0.0000 C   0  0
    9.9631   -5.4992    0.0000 C   0  0
   10.7487   -6.7771    0.0000 O   0  0
    8.4369   -2.9455    0.0000 C   0  0
    7.4257   -1.9382    0.0000 C   0  0  1  0  0  0
    6.0860   -2.6128    0.0000 C   0  0
    7.2130   -0.4883    0.0000 C   0  0
    8.2751    0.5709    0.0000 O   0  0
    5.8106   -0.2788    0.0000 C   0  0
    5.0171    0.9169    0.0000 C   0  0
    3.6635    0.4381    0.0000 C   0  0
    2.4183    1.1151    0.0000 C   0  0
    1.3718    0.0880    0.0000 C   0  0  2  0  0  0
    1.5076   -1.4123    0.0000 C   0  0
    0.6514   -2.6449    0.0000 O   0  0
   -0.8443   -2.5207    0.0000 C   0  0  2  0  0  0
   -1.9076   -1.4626    0.0000 O   0  0
   -3.3555   -1.8542    0.0000 C   0  0  2  0  0  0
   -4.4187   -0.7961    0.0000 C   0  0
   -3.7403   -3.3040    0.0000 C   0  0  1  0  0  0
   -5.1883   -3.6957    0.0000 O   0  0
   -2.6772   -4.3622    0.0000 C   0  0  1  0  0  0
   -3.0652   -5.8120    0.0000 O   0  0
   -2.0049   -6.8730    0.0000 C   0  0
   -1.2292   -3.9705    0.0000 C   0  0  1  0  0  0
   -0.1677   -5.0315    0.0000 O   0  0
   -0.5546   -6.4807    0.0000 C   0  0
    3.5452   -1.0572    0.0000 C   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  6
 14 13  1  6
 14 15  1  0
 15 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  1
 20 19  1  6
 20 21  1  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 22 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  1
 27 29  1  0
 29 20  1  0
 18 30  1  0
 30 31  1  0
 31 14  1  0
 31 32  1  1
 30 33  1  6
 33 34  1  0
 33 35  1  0
 12 36  1  0
 36 37  1  6
 37 38  1  0
 38 39  2  0
 36 40  1  0
 40 41  1  0
 41 42  1  1
 41 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49  3  1  0
 49 50  1  6
 50 51  1  0
 52 51  1  1
 52 53  1  0
 53 54  1  0
 54 55  1  1
 54 56  1  0
 56 57  1  6
 56 58  1  0
 58 59  1  6
 59 60  1  0
 58 61  1  0
 61 52  1  0
 61 62  1  6
 62 63  1  0
 47 64  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23593

> <plate>
PLATE 002

> <well>
G6

> <supplier_cmpd_name>
Tylosin

> <ctcr_id>
3959

> <supplier_cmpd_id>
T1003

> <smiles>
CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(=C\[C@@H]1CO[C@@H]4O[C@H](C)[C@@H](O)[C@@H]
(OC)[C@H]4OC)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"protein synthesis inhibitor"}

> <synonyms>
{Tylosin,Tylosine,Tylocine,"tylosin tartrate","Tylosin A",1401-69-0,1401690,Tilosina,Tylosinum,Tylan,UNII-YEF4JXN031,UNIIYEF4JXN031,YEF4JXN031,Fradizine,CHEBI:17658,"1401-69-0 (free base)","1401690 (f
ree base)","Vubityl 200",SR-05000002057,SR05000002057,"Tylosine (INN-French)","Tylosine (INNFrench)","Tylosinum (INN-La","Tylosinum (INNLa",1505312,"TYLOSIN TARTRATE"}

> <pdid>
PD014056

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{5280440}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 17 19  0  0  0  0            999 V2000
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    6.4994   -0.7432    0.0000 C   0  0
    7.7985   -1.4932    0.0000 C   0  0
    7.7985   -2.9932    0.0000 C   0  0
    6.4995   -3.7432    0.0000 C   0  0
    5.2004   -2.9933    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  3  1  0
 11  7  2  0
  1 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23594

> <plate>
PLATE 002

> <well>
G7

> <supplier_cmpd_name>
Benzyladenine

> <ctcr_id>
5636

> <supplier_cmpd_id>
T1004

> <smiles>
C(Nc1ncnc2[nH]cnc12)c3ccccc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{6-BENZY,6BENZY,"6 BENZY",6-Benzylaminopurine,6Benzylaminopurine,"6 Benzylaminopurine",1214-39-7,1214397,"1214 39 7",Benzyladenine,N6-Benzyladenine,N6Benzyladenine,"N6 Benzyladenine",N-Benzyladenine,N
Benzyladenine,"N Benzyladenine",N-Benzyl-9H,NBenzyl9H,Prestw-189,"Aminopurine, 6-benzyl"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{62389}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 20 23  0  0  0  0            999 V2000
    2.6640   -0.1280    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 O   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0
    3.8900   -1.4008    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15  5  1  0
 15  9  1  0
  6 16  1  0
 16  2  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19  2  1  0
 19 20  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23595

> <plate>
PLATE 002

> <well>
G8

> <supplier_cmpd_name>
Aquacrine

> <ctcr_id>
7976

> <supplier_cmpd_id>
T1009

> <smiles>
CC12CCC3C(CCc4cc(O)ccc34)C1CCC2=O

> <pd_targets>
{MAPT,SERPINA6,HSD17B1,HIF1A,BLM,HSD17B10,CYP3A4,CYP1A2,PGR,ESR1,ESR2,LMNA,NFKB1,PMP22,STS,AR,NFO,CYP19A1,ALOX15,SHBG,HTR2B,SLC6A4,ABCG2,SLCO1A1}

> <pathway_gtopdb>
{"Other cytosolic protein","Secreted protein",Enzyme,"Transcription factor","Other nuclear protein","Unclassified protein","Membrane receptor",Transporter,Oxidoreductase,"Cytochrome P450","Nuclear rec
eptor",Hydrolase,"Family A G protein-coupled receptor","Electrochemical transporter","Primary active transporter","Cytochrome P450 family 3","Cytochrome P450 family 1","Nuclear hormone receptor subfam
ily 3","Cytochrome P450 family 19","Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers","ATP-binding cassette","Cytochrome P450 family 3A","Cytochrome P450 family 1A","Nuclea
r hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group A","Cytochrome P450 family 19A","Monoamine receptor","SLC06 neurotransmitter transporter family","ABCG subfamily","S
LC21/SLCO family of organic anion transporting polypeptides","Cytochrome P450 3A4","Cytochrome P450 1A1","Nuclear hormone receptor subfamily 3 group C member 3","Nuclear hormone receptor subfamily 3 g
roup A member 1","Nuclear hormone receptor subfamily 3 group A member 2","Nuclear hormone receptor subfamily 3 group C member 4","Cytochrome P450 19A1","Serotonin receptor"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Cytochrome P450","Nuclear hormone receptors","Eicosanoid turnover","G protein-coupled receptors","SLC superfamily of solute carriers","ATP-binding cassette transporter
 family","CYP3 family","CYP1 family","Steroid hormone receptors",CYP11,CYP17,CYP19,"CYP20 and CYP21 families",Lipoxygenases,"5-Hydroxytryptamine receptors","SLC6 neurotransmitter transporter family","
ABCG subfamily","3A. Estrogen receptors","3C. 3-Ketosteroid receptors","Monoamine transporter subfamily"}

> <pathway_reactome>
{"Neuronal System",Metabolism,"Signal Transduction","Cellular responses to external stimuli","DNA Repair","Gene expression (Transcription)","Cell Cycle","Immune System","Developmental Biology","Transm
ission across Chemical Synapses","Metabolism of lipids","Signaling by GPCR","Cellular responses to stress","DNA Double-Strand Break Repair","Metabolism of amino acids and derivatives","Biological oxid
ations","RNA Polymerase II Transcription","Intracellular signaling by second messengers",Mitotic,"Cytokine Signaling in Immune system","Nervous system development","Abacavir transport and metabolism",
"Neurotransmitter receptors and postsynaptic signal transmission","Metabolism of steroids","GPCR downstream signalling","Cellular response to hypoxia","Homology Directed Repair","Branched-chain amino 
acid catabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Generic Transcription Pathway","PIP3 activates AKT signaling","M Phase","Signal
ing by Interleukins","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Sphingolipid metabolism","GPCR ligand binding","Neurotransmitter clearance","Abacavir transmembrane transport","A
ctivation of NMDA receptors and postsynaptic events","Metabolism of steroid hormones","G alpha (i) signalling events","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","HDR th
rough Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Transcriptional regulation by RUNX1","Negative
 regulation of the PI3K/AKT network","Mitotic Metaphase and Anaphase","Interleukin-1 family signaling","Glycosphingolipid metabolism","Transcriptional regulation by RUNX2","Biosynthesis of DPA-derived
 SPMs","Class A/1 (Rhodopsin-like receptors)","Serotonin clearance from the synaptic cleft","Post NMDA receptor activation events","Glucocorticoid biosynthesis","Visual phototransduction","HDR through
 Homologous Recombination (HRR)","Biosynthesis of maresins",Xenobiotics,"RUNX1 regulates estrogen receptor mediated transcription",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Mitotic Anaphase","
Interleukin-1 signaling","RUNX2 regulates bone development","Endogenous sterols","Biosynthesis of DPAn-3 SPMs","Amine ligand-binding receptors","Activation of AMPK downstream of NMDARs","The canonical
 retinoid cycle in rods (twilight vision)","Homologous DNA Pairing and Strand Exchange","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Nuclear 
Envelope (NE) Reassembly","MAP3K8 (TPL2)-dependent MAPK1/3 activation","RUNX2 regulates osteoblast differentiation","Biosynthesis of DPAn-3-derived protectins and resolvins","Serotonin receptors","Pre
synaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ESR1,ESR2}

> <broad_moa>
{"estrogen receptor agonist","estrogenic hormone"}

> <synonyms>
{Estrone-d4,Estroned4,"Estrone d4",Estrona,"Menformon A",E1;Oestrone,"Unden (pharmaceutical)",Crinovaryl,Cristallovar,Endofolliculina,Follestrine,Follestrol,Hormofollin,Hormovarine,Ketodestrin,Sollicu
lin,Thelestrin,Thynestron,Aquacrine,Crystogen,De,NSC9699}

> <pdid>
PD002339

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{698}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 51 53  0  0  0  0            999 V2000
   -2.5993   -0.0041    0.0000 C   0  0
   -1.3013    0.7478    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
    1.3000   -2.2500    0.0000 C   0  0
    1.3000   -3.7500    0.0000 O   0  0
    2.6000   -1.5000    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000   -2.2500    0.0000 C   0  0
    4.4162   -3.6593    0.0000 O   0  0
    3.4546   -4.8116    0.0000 C   0  0
    3.9685   -6.2208    0.0000 C   0  0
    3.0050   -7.3705    0.0000 C   0  0
    2.0137   -8.4963    0.0000 C   0  0
    4.4690   -7.5907    0.0000 O   0  0
    5.4329   -6.4414    0.0000 C   0  0
    1.5277   -7.1110    0.0000 C   0  0
    0.5642   -8.2607    0.0000 O   0  0
    1.0137   -5.7018    0.0000 C   0  0
   -0.4637   -5.4423    0.0000 C   0  0
    1.9771   -4.5521    0.0000 O   0  0
    5.2000   -1.5000    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000   -2.2500    0.0000 C   0  0
    6.4969   -3.7508    0.0000 O   0  0
    7.7946   -4.5047    0.0000 C   0  0
    9.0943   -3.7556    0.0000 O   0  0
   10.3928   -4.5065    0.0000 C   0  0
   11.6923   -3.7573    0.0000 C   0  0
   10.3918   -6.0065    0.0000 C   0  0
    9.0923   -6.7556    0.0000 C   0  0
    7.7937   -6.0048    0.0000 C   0  0
    6.4942   -6.7539    0.0000 O   0  0
    9.0944   -8.2565    0.0000 N   0  0
   10.3940   -9.0055    0.0000 C   0  0
    7.7962   -9.0079    0.0000 C   0  0
    7.8000   -1.5000    0.0000 C   0  0
    7.7644   -2.9996    0.0000 C   0  0
    9.0812   -0.7199    0.0000 O   0  0
    7.8000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6164    1.4691    0.0000 C   0  0
   -0.0163    1.4692    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 13 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 11  1  0
  9 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 26  1  0
 32 33  1  0
 31 34  1  0
 34 35  1  0
 34 36  1  0
 24 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  1  0
 49  3  1  0
 49 50  1  0
 49 51  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23596

> <plate>
PLATE 002

> <well>
G9

> <supplier_cmpd_name>
Erythromycin

> <ctcr_id>
3384

> <supplier_cmpd_id>
T1032

> <smiles>
CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC3OC(C)CC(C3O)N(C)C)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O

> <pd_targets>
{MLNR,CYP3A4,ALB,KCNH2,AMPC,AOX1,ABCB1,CYP1B1,ABCB1A}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Secreted protein","Ion channel",Transporter,"Family A G protein-coupled receptor","Cytochrome P450","Voltage-gated ion channel",Hydrolase,Oxidoreductase,"Primary active tr
ansporter","Peptide receptor (family A GPCR)","Cytochrome P450 family 3","Potassium channels","ATP-binding cassette","Cytochrome P450 family 1","Short peptide receptor (family A GPCR)","Cytochrome P45
0 family 3A","Voltage-gated potassium channel","ABCB subfamily","Cytochrome P450 family 1B","Motilin receptor","Cytochrome P450 3A4","Cytochrome P450 1B1"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels",Transporters,"G protein-coupled receptors","Cytochrome P450","Voltage-gated ion channels","ATP-binding cassette transporter family","Motilin receptor","CYP3 family","
Potassium channels","ABCB subfamily","CYP1 family","Voltage-gated potassium channels"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Muscle contraction","Signaling by GPCR","Metabolism of lipids","Cardiac conduction","Metabolism of vitamins and cofactors","Abacavir transport and metabolism","Biolo
gical oxidations","GPCR ligand binding","Biosynthesis of specialized proresolving mediators (SPMs)","Metabolism of steroids","Phase 3 - rapid repolarisation","Metabolism of water-soluble vitamins and 
cofactors","Abacavir transmembrane transport","Phase I - Functionalization of compounds","Class A/1 (Rhodopsin-like receptors)","Biosynthesis of DHA-derived SPMs","Bile acid and bile salt metabolism",
"Vitamins B6 activation to pyridoxal phosphate","Cytochrome P450 - arranged by substrate type","Peptide ligand-binding receptors","Biosynthesis of maresins","Recycling of bile acids and salts","Endoge
nous sterols","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{MLNR}

> <broad_moa>
{"NFkB pathway inhibitor"}

> <synonyms>
{Erythromid,Pantomicina,Propiocine,Abboticin,Dotycin,Erycinum,Eryderm,Ilocaps,Erycin,Kesso-Mycin,KessoMycin,Taimoxin-F,TaimoxinF,Erythrogran,Ilotycin,ERYC,erythro,Eritrocina,Erythroguent,Torlamicina,E
rmycin,Erycette,Robimycin,Stiemycin,Erycen,Erygel,Erytab,Inderm,T1032,S1635,Erythromycin}

> <pdid>
PD002345

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{3255}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 48 51  0  0  1  0            999 V2000
    4.0029   -0.2165    0.0000 Na  0  3
  -10.6943    0.2001    0.0000 C   0  0
   -9.9301    1.4909    0.0000 C   0  0
   -8.4426    1.4991    0.0000 C   0  0  1  0  0  0
   -9.0671    0.1352    0.0000 C   0  0
   -7.9630   -0.8801    0.0000 C   0  0
   -6.6761   -0.1347    0.0000 C   0  0  1  0  0  0
   -6.9526    1.3266    0.0000 O   0  0
   -5.3236   -0.7540    0.0000 C   0  0  2  0  0  0
   -5.1390   -2.2426    0.0000 C   0  0
   -5.3236    0.7390    0.0000 C   0  0
   -3.8909    1.2065    0.0000 C   0  0
   -3.0162    0.0000    0.0000 C   0  0  1  0  0  0
   -2.2621    1.2970    0.0000 C   0  0
   -0.7540    1.2970    0.0000 C   0  0  2  0  0  0
   -0.0060    2.5971    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    1.5000    0.0000    0.0000 C   0  0
   -0.7540   -1.2970    0.0000 C   0  0  2  0  0  0
   -2.2621   -1.2970    0.0000 O   0  0
   -0.0020   -2.5958    0.0000 C   0  0  1  0  0  0
    1.4980   -2.5934    0.0000 C   0  0
   -0.7499   -3.8970    0.0000 C   0  0  1  0  0  0
   -2.2508   -3.8963    0.0000 O   0  0
   -3.0010   -2.5974    0.0000 C   0  0
    0.0022   -5.1958    0.0000 C   0  0  2  0  0  0
    1.5022   -5.1934    0.0000 C   0  0
   -0.7458   -6.4969    0.0000 C   0  0
   -2.2458   -6.4994    0.0000 O   0  5
    0.0059   -7.7950    0.0000 O   0  0
   -3.8909   -1.2065    0.0000 O   0  0
   -7.6650    2.7675    0.0000 C   0  0  2  0  0  0
   -6.1811    2.8662    0.0000 O   0  0
   -5.8306    4.3247    0.0000 C   0  0  2  0  0  0
   -7.1094    5.1087    0.0000 C   0  0
   -8.2502    4.1347    0.0000 C   0  0  2  0  0  0
   -9.7108    4.4765    0.0000 C   0  0
   -4.4440    4.8987    0.0000 C   0  0  1  0  0  0
   -3.3281    3.8937    0.0000 O   0  0
   -1.9029    4.3616    0.0000 C   0  0  1  0  0  0
   -0.4897    4.8642    0.0000 O   0  0
   -2.2419    2.9205    0.0000 C   0  0
   -3.6669    2.4520    0.0000 O   0  0
   -1.5955    5.8297    0.0000 C   0  0  2  0  0  0
   -0.1703    6.2976    0.0000 C   0  0
   -2.7133    6.8300    0.0000 C   0  0
   -4.1384    6.3622    0.0000 C   0  0  2  0  0  0
   -5.2565    7.3622    0.0000 C   0  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  7  6  1  1
  7  8  1  0
  8  4  1  0
  7  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  1  0
 13 12  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  1
 20 13  1  0
 19 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  6
 24 25  1  0
 23 26  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  0
 28 30  2  0
 13 31  1  0
 31  9  1  0
  4 32  1  0
 32 33  1  1
 34 33  1  6
 34 35  1  0
 35 36  1  0
 36 32  1  0
 36 37  1  1
 34 38  1  0
 38 39  1  6
 39 40  1  0
 40 41  1  1
 40 42  1  0
 42 43  1  0
 40 44  1  0
 44 45  1  1
 44 46  1  0
 46 47  1  0
 47 38  1  0
 47 48  1  1
M  CHG  2   1   1  29  -1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23597

> <plate>
PLATE 002

> <well>
G10

> <supplier_cmpd_name>
Monensin sodium salt

> <ctcr_id>
2748

> <supplier_cmpd_id>
T1033

> <smiles>
[Na+].CC[C@]1(CC[C@@H](O1)[C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@H](O3)[C@@H](C)[C@@H](OC)[C@H](C)C([O-])=O)O2)[C@@H]4O[C@H](C[C@@H]4C)[C@H]5O[C@@](O)(CO)[C@H](C)C[C@@H]5C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RESTW74,"Monensin sodium salt","Monensin sodium",22373-78-0,22373780,"Sodium monensin",DSSTox_CID_25573,DSSToxCID25573,DSSTox-CID-25573,"DSSTox CID 25573",DSSTox_RID_80970,DSSToxRID80970,DSSTox-RID-8
0970,"DSSTox RID 80970",DSSTox_GSID_45573,DSSToxGSID45573,DSSTox-GSID-45573,"DSSTox GSID 45573","Monensin A sodium salt",NSC343257,dioxaspiro(4.5)decan-9-yl)-3-methoxy-2-methylpentanoate,dioxaspiro(4.
5)decan9yl)3methoxy2methylpentanoate,C36H61NaO11,NCGC00017089-01,NCGC0001708901,CAS,T1033,Prestw-748}

> <pdid>

> <targets>
{Antibiotic,Bacterial,Sodium Channel}

> <classes>
{Anti-infection,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{23667299}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 58 63  0  0  1  0            999 V2000
    2.2495    2.6548    0.0000 C   0  0
    3.6576    2.1380    0.0000 C   0  0
    4.8089    3.0995    0.0000 O   0  0
    3.9139    0.6592    0.0000 O   0  0
    2.7600   -0.3100    0.0000 C   0  0  1  0  0  0
    3.4900    0.9500    0.0000 C   0  0
    4.7600    0.2300    0.0000 O   0  0
    4.0400   -1.0400    0.0000 C   0  0  2  0  0  0
    4.0400   -2.4900    0.0000 C   0  0
    2.7600   -3.2200    0.0000 C   0  0  2  0  0  0
    2.7575   -4.7200    0.0000 O   0  0
    1.4900   -2.4900    0.0000 C   0  0  2  0  0  0
    1.4875   -3.9900    0.0000 C   0  0
    1.4900   -1.0400    0.0000 C   0  0  2  0  0  0
    0.2100   -0.3100    0.0000 C   0  0  2  0  0  0
    0.2081    1.1912    0.0000 O   0  0
    1.5064    1.9441    0.0000 C   0  0
    2.8067    1.1962    0.0000 O   0  0
    1.5045    3.4449    0.0000 C   0  0
    2.8011    4.1993    0.0000 C   0  0
    2.7961    5.6993    0.0000 C   0  0
    1.4946    6.4450    0.0000 C   0  0
    0.1980    5.6907    0.0000 C   0  0
    0.2030    4.1907    0.0000 C   0  0
   -1.0600   -1.0400    0.0000 C   0  0  1  0  0  0
   -1.0600    0.4600    0.0000 O   0  0
   -2.3300   -0.3100    0.0000 C   0  0
   -3.6100   -1.0400    0.0000 C   0  0  2  0  0  0
   -4.9097   -0.2889    0.0000 O   0  0
   -6.2103   -1.0379    0.0000 C   0  0
   -6.2111   -2.0379    0.0000 O   0  0
   -7.5097   -0.2869    0.0000 C   0  0  2  0  0  0
   -7.5086    1.2131    0.0000 O   0  0
   -8.8103   -1.0359    0.0000 C   0  0  1  0  0  0
   -8.8084   -2.5367    0.0000 N   0  0
   -7.5082   -3.2863    0.0000 C   0  0
   -6.6426   -2.7855    0.0000 O   0  0
   -7.5062   -4.7871    0.0000 O   0  0
   -6.2060   -5.5367    0.0000 C   0  0
   -6.2047   -6.5367    0.0000 C   0  0
   -4.9077   -4.7855    0.0000 C   0  0
   -4.9061   -6.2852    0.0000 C   0  0
  -10.1097   -0.2849    0.0000 C   0  0
  -11.4107   -1.0316    0.0000 C   0  0
  -12.7078   -0.2783    0.0000 C   0  0
  -12.7041    1.2217    0.0000 C   0  0
  -11.4032    1.9684    0.0000 C   0  0
  -10.1060    1.2152    0.0000 C   0  0
   -3.6100   -2.4900    0.0000 C   0  0
   -2.3300   -3.2200    0.0000 C   0  0
   -1.0600   -2.4900    0.0000 C   0  0  1  0  0  0
   -1.0600   -1.4900    0.0000 O   0  0
    0.2100   -3.2200    0.0000 C   0  0
    0.2075   -4.7200    0.0000 O   0  0
   -2.0200    0.2800    0.0000 C   0  0
   -0.9882    1.3687    0.0000 C   0  0
   -3.4648    0.6831    0.0000 C   0  0
   -4.9070   -3.2434    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  5  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  6
 14 12  1  6
 14  5  1  0
 14 15  1  0
 15 16  1  1
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 15 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  0
 28 29  1  1
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  1
 32 34  1  0
 34 35  1  1
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 39 42  1  0
 34 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 43  1  0
 28 49  1  0
 49 50  2  3
 50 51  1  0
 51 52  1  1
 51 53  1  0
 53 12  1  0
 53 54  2  0
 50 55  1  0
 55 25  1  0
 55 56  1  0
 55 57  1  0
 49 58  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23598

> <plate>
PLATE 002

> <well>
G11

> <supplier_cmpd_name>
Docetaxel

> <ctcr_id>
4639

> <supplier_cmpd_id>
T1034

> <smiles>
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccccc6)C(=C([C@@H](O)C3=O)C5(C)C)C

> <pd_targets>
{MAPK1,FFP,FTL,KMT2A,MEN1,RORC,KIF11,EGFR,GHRHR,TUBA1A,TUBA1B,TUBA1C,TUBA3C,TUBA3E,TUBA4A,TUBB,TUBB1,TUBB2A,TUBB2B,TUBB3,TUBB4A,TUBB4B,TUBB6,TUBB8,NOD2,ABCB11,CYP3A4,TACR2,TUBB5,NR1I2}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Epigenetic regulator","Transcription factor","Other cytosolic protein","Membrane receptor","Structural protein",Transporter,Kinase,Transferase,Reader,"Nuclear receptor"
,"Family B G protein-coupled receptor","Primary active transporter","Cytochrome P450","Family A G protein-coupled receptor","Protein Kinase",Bromodomain,"Nuclear hormone receptor subfamily 1","Peptide
 receptor (family B GPCR)","ATP-binding cassette","Cytochrome P450 family 3","Peptide receptor (family A GPCR)","CMGC protein kinase group","Nuclear hormone receptor subfamily 1 group F","TK protein k
inase group","Glucagon-like receptor","ABCB subfamily","Cytochrome P450 family 3A","Short peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group I","CMGC protein kinase MAPK fam
ily","Nuclear hormone receptor subfamily 1 group F member 3","Tyrosine protein kinase EGFR family","Growth hormone-releasing hormone receptor","Cytochrome P450 3A4","Neurokinin receptor","Nuclear horm
one receptor subfamily 1 group I member 2","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets",Transporters,"Kinases (EC 2.7.x.x)","Nuclear hormone receptors",Kinesins,"Catalytic receptors","G protein-coupled receptors","ATP-binding cassette transporte
r family","Cytochrome P450",Tubulins,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","1F. Retinoic acid-related orphans","Receptor kinases","Glucagon receptor family","Pattern recognition receptors","
ABCB subfamily","CYP3 family","Tachykinin receptors","1I. Vitamin D receptor-like receptors","Mitogen-activated protein kinases (MAP kinases)","TK: Tyrosine kinase","NOD-like receptor family","ERK sub
family","Receptor tyrosine kinases (RTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{"Immune System","Vesicle-mediated transport","Gene expression (Transcription)","Signal Transduction",Disease,Metabolism,"Cell Cycle","Metabolism of proteins","Innate Immune System","Membrane Traffick
ing","RNA Polymerase II Transcription","Signaling by GPCR","Infectious disease","Metabolism of lipids",Mitotic,"Post-translational protein modification","Toll-like Receptor Cascades","trans-Golgi Netw
ork Vesicle Budding","Generic Transcription Pathway","Intra-Golgi and retrograde Golgi-to-ER traffic","GPCR downstream signalling","Leishmania infection","Metabolism of steroids","Biosynthesis of spec
ialized proresolving mediators (SPMs)","GPCR ligand binding","Mitotic G2-G2/M phases",SUMOylation,"Toll Like Receptor 5 (TLR5) Cascade","Golgi Associated Vesicle Biogenesis","Transcriptional regulatio
n by RUNX3","Golgi-to-ER retrograde transport","G alpha (q) signalling events","Leishmania parasite growth and survival","Bile acid and bile salt metabolism","Biosynthesis of DHA-derived SPMs","Class 
A/1 (Rhodopsin-like receptors)","G2/M Transition","SUMO E3 ligases SUMOylate target proteins","MyD88 cascade initiated on plasma membrane","RUNX3 Regulates Immune Response and Cell Migration","COPI-de
pendent Golgi-to-ER retrograde traffic","Gastrin-CREB signalling pathway via PKC and MAPK","Anti-inflammatory response favouring Leishmania parasite infection","Synthesis of bile acids and bile salts"
,"Biosynthesis of maresins","Peptide ligand-binding receptors","Centrosome maturation","SUMOylation of intracellular receptors","MAP kinase activation","EGFR Transactivation by Gastrin","ADORA2B media
ted anti-inflammatory cytokines production","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Biosynthesis of maresin-like SPMs","Tachykinin receptors bind tachykinins","Loss of 
proteins required for interphase microtubule organization from the centrosome","MAPK targets/ Nuclear events mediated by MAP kinases","activated TAK1 mediates p38 MAPK activation","Loss of Nlp from mi
totic centrosomes","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{BCL2,MAP2,MAP4,MAPT,NR1I2,TUBA1A,TUBA1B,TUBA1C,TUBA3C,TUBA3D,TUBA3E,TUBA4A,TUBB,TUBB1,TUBB2A,TUBB2B,TUBB3,TUBB4A,TUBB4B,TUBB6,TUBB8}

> <broad_moa>
{"tubulin polymerization inhibitor"}

> <synonyms>
{RESTW118,"Docetaxel (Taxotere)",SMR000059010,Docetaxel/,MLS000069455,MLS000759480,MLS001423968,SCHEMBL5553029,CHEMBL1510899,MolPort-006-823-826,MolPort006823826,HMS2051A12,HMS3715N15,"Docetaxel(Taxot
ere)/UK 427857",ABP000473,ABP000761,BBL102375,STL556176,ZINC95546207,A,T0186,T1034,SAM001246689,Prestw-1180,"Docetaxel trihydrate",Docetaxel,CPD000059010}

> <pdid>
PD003020

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{11970251}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 43 47  0  0  1  0            999 V2000
    6.4990   -5.2473    0.0000 C   0  0
    6.4987   -3.7473    0.0000 O   0  0
    5.1993   -2.9963    0.0000 C   0  0
    3.9014   -3.7484    0.0000 C   0  0
    2.6012   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.8967   -0.7484    0.0000 C   0  0
    5.1969   -1.4963    0.0000 C   0  0
    6.4947   -0.7442    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1953   -1.5031    0.0000 O   0  0
   -5.1932   -3.0039    0.0000 C   0  0  2  0  0  0
   -3.8915   -3.7495    0.0000 O   0  0
   -3.8863   -5.2495    0.0000 C   0  0  2  0  0  0
   -2.5825   -5.9928    0.0000 C   0  0
   -1.2864   -5.2360    0.0000 O   0  0
    0.0175   -5.9792    0.0000 C   0  0  2  0  0  0
    0.0228   -7.4793    0.0000 O   0  0
    1.3244   -8.2248    0.0000 C   0  0  1  0  0  0
    1.3297   -9.7248    0.0000 C   0  0
    2.6209   -7.4702    0.0000 C   0  0  2  0  0  0
    3.9225   -8.2157    0.0000 O   0  0
    2.6156   -5.9703    0.0000 C   0  0  1  0  0  0
    3.9120   -5.2157    0.0000 O   0  0
    1.3140   -5.2248    0.0000 C   0  0  1  0  0  0
    1.3088   -3.7248    0.0000 O   0  0
   -5.1828   -6.0040    0.0000 C   0  0  1  0  0  0
   -5.1776   -7.5040    0.0000 O   0  0
   -6.4844   -5.2585    0.0000 C   0  0  2  0  0  0
   -7.7808   -6.0130    0.0000 O   0  0
   -6.4896   -3.7585    0.0000 C   0  0  1  0  0  0
   -7.7912   -3.0131    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
 10  6  1  1
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 20 19  1  6
 20 21  1  0
 21 22  1  0
 22 23  1  6
 23 24  1  0
 25 24  1  1
 25 26  1  0
 26 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  1  1
 29 31  1  0
 31 32  1  6
 31 33  1  0
 33 25  1  0
 33 34  1  6
 22 35  1  0
 35 36  1  1
 35 37  1  0
 37 38  1  6
 37 39  1  0
 39 20  1  0
 39 40  1  1
 18 41  1  0
 41 42  2  0
 42 14  1  0
 42 43  1  0
 43 10  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23599

> <plate>
PLATE 002

> <well>
H2

> <supplier_cmpd_name>
Hesperidin

> <ctcr_id>
1646

> <supplier_cmpd_id>
T1035

> <smiles>
COc1ccc(cc1O)[C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2

> <pd_targets>
{APBA1,CACNA1B,CTDSP1,CALM1,GSK3B,POLB,KDM1A,TDP1}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Unclassified protein","Epigenetic regulator","Voltage-gated ion channel",Phosphatase,Kinase,Eraser,Hydrolase,"Voltage-gated calcium channel","Protein Phosphatase","Protein Kinas
e","Lysine demethylase","Serine/threonine protein phosphatase","CMGC protein kinase group","Lysine-specific demethylase","CMGC protein kinase GSK family"}

> <pathway_chembl>
{Enzymes,"Ion channels","Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","Voltage-gated ion channels","CMGC: Containing CDK",MAPK,GSK3,"CLK families","1.14.11.- Histone demethylases","Voltage-gate
d calcium channels","Glycogen synthase kinase (GSK) family","GSK subfamily"}

> <pathway_reactome>
{"Neuronal System",Disease,"DNA Repair","Signal Transduction","Transmission across Chemical Synapses","Infectious disease","Base Excision Repair","Intracellular signaling by second messengers","DNA Do
uble-Strand Break Repair","Neurotransmitter receptors and postsynaptic signal transmission","SARS-CoV Infections","Resolution of Abasic Sites (AP sites)","PIP3 activates AKT signaling","Presynaptic de
polarization and calcium channel opening","Nonhomologous End-Joining (NHEJ)","Activation of NMDA receptors and postsynaptic events","SARS-CoV-1 Infection","Resolution of AP sites via the multiple-nucl
eotide patch replacement pathway","PTEN Regulation","Post NMDA receptor activation events","SARS-CoV-1 Genome Replication and Transcription","PCNA-Dependent Long Patch Base Excision Repair","Regulatio
n of PTEN gene transcription","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Replication of the SARS-CoV-1 genome","Ras activation upon Ca2+ influx through NMDA re
ceptor"}

> <broad_targets>
{AURKB,CACNA1B}

> <broad_moa>
{"flavanone glycoside"}

> <synonyms>
{RESTW40,"RESTW 40",hesperidin,520-26-3,520263,"520 26 3",Cirantin,Hesperidoside,"Hesper bitabs",Hesperetin-rutinosid,Hesperetinrutinosid,"Hesperetin rutinosid",Hesperidine,Ciratin,(S)-(-)-Hesperidin,
(S)()Hesperidin,"(S) ( ) Hesperidin","NSC 441",T1035,Prestw-400,Hesperidin}

> <pdid>
PD001967

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{10621}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 93 99  0  0  0  0            999 V2000
   -7.3203   -8.8397    0.0000 C   0  0
   -8.2383   -7.6535    0.0000 C   0  0
   -7.6693   -6.2647    0.0000 C   0  0
   -6.1822   -6.0622    0.0000 N   0  0
   -5.6132   -4.6734    0.0000 C   0  0
   -6.5313   -3.4872    0.0000 O   0  0
   -4.1262   -4.4708    0.0000 C   0  0
   -3.5571   -3.0820    0.0000 C   0  0
   -2.0908   -2.8527    0.0000 C   0  0
   -1.1033   -3.9818    0.0000 C   0  0
   -2.9413   -1.7187    0.0000 C   0  0
   -4.4387   -1.7161    0.0000 C   0  0
   -5.1885   -0.4160    0.0000 C   0  0
   -4.4375    0.8824    0.0000 N   0  0
   -6.6885   -0.4143    0.0000 O   0  0
   -1.9490   -0.4961    0.0000 C   0  0
   -0.6201   -0.9922    0.0000 N   0  0
   -0.6556   -2.5160    0.0000 C   0  0
    0.6024   -3.3133    0.0000 C   0  0
    1.8782   -2.5160    0.0000 C   0  0
    1.8782   -0.9922    0.0000 N   0  0
    3.4374   -0.6379    0.0000 C   0  0
    4.1993    0.3367    0.0000 C   0  0
    3.5082    1.4529    0.0000 C   0  0
    3.8705    2.9748    0.0000 N   0  0
    1.9313    3.3133    0.0000 C   0  0
    0.6556    4.0930    0.0000 C   0  0
   -0.5847    3.2956    0.0000 C   0  0
   -1.9475    3.9370    0.0000 N   0  5
   -1.9313    1.3112    0.0000 C   0  0
   -3.3639    0.8666    0.0000 C   0  0
   -2.8881    2.6755    0.0000 C   0  0
   -3.6749    1.3984    0.0000 C   0  0
   -3.9731    3.6955    0.0000 C   0  0
   -5.4162    3.2832    0.0000 C   0  0
   -5.7800    1.8280    0.0000 N   0  0
   -6.4949    4.3255    0.0000 O   0  0
   -0.7467    1.8309    0.0000 C   0  0
   -3.4583    4.4239    0.0000 C   0  0
   -2.8588    5.7997    0.0000 C   0  0
   -3.7498    7.0075    0.0000 C   0  0
   -5.2403    6.8393    0.0000 N   0  0
   -3.1506    8.3826    0.0000 O   0  0
    0.6385    5.5929    0.0000 C   0  0
    3.3488    3.8981    0.0000 C   0  0
    2.2527    4.9220    0.0000 C   0  0
    4.7848    4.2876    0.0000 C   0  0
    5.1918    5.7322    0.0000 C   0  0
    4.1445    6.8060    0.0000 N   0  0
    6.6453    6.1027    0.0000 O   0  0
    1.9950    1.3160    0.0000 C   0  0
    6.0963    1.4591    0.0000 C   0  0
    6.4628    0.0037    0.0000 C   0  0
    7.9062   -0.4076    0.0000 C   0  0
    8.9831    0.6366    0.0000 N   0  0
    8.2724   -1.8622    0.0000 O   0  0
    4.2347   -1.9136    0.0000 C   0  0
    5.0463   -0.6521    0.0000 C   0  0
    4.8800   -3.2677    0.0000 C   0  0
    3.2779   -3.0830    0.0000 C   0  0
    3.6455   -4.5352    0.0000 C   0  0
    2.5703   -5.5823    0.0000 C   0  0
    2.9386   -7.0372    0.0000 C   0  0
    4.3821   -7.4450    0.0000 N   0  0
    1.8640   -8.0837    0.0000 O   0  0
    0.5977   -4.8133    0.0000 C   0  0
   -9.7254   -7.8561    0.0000 O   0  0
  -10.2944   -9.2448    0.0000 P   0  0
   -8.8081   -9.0431    0.0000 O   0  5
   -9.3763  -10.4311    0.0000 O   0  0
  -11.7815   -9.4474    0.0000 O   0  0
  -12.3505  -10.8362    0.0000 C   0  0
  -13.7987  -11.1747    0.0000 C   0  0
  -14.9393  -10.2005    0.0000 O   0  0
  -13.9076  -12.6708    0.0000 C   0  0
  -12.5184  -13.2366    0.0000 O   0  0
  -11.5510  -12.0903    0.0000 C   0  0
  -10.0562  -12.1906    0.0000 C   0  0
   -9.3940  -13.5366    0.0000 O   0  0
  -15.1825  -13.4624    0.0000 N   0  0
  -15.1520  -14.9503    0.0000 C   0  0
  -16.5760  -15.4217    0.0000 N   0  0
  -17.4636  -14.2135    0.0000 C   0  0
  -18.9563  -14.0649    0.0000 C   0  0
  -19.5739  -12.6980    0.0000 C   0  0
  -21.0665  -12.5494    0.0000 C   0  0
  -18.6989  -11.4796    0.0000 C   0  0
  -19.3166  -10.1127    0.0000 C   0  0
  -17.2063  -11.6282    0.0000 C   0  0
  -16.5887  -12.9951    0.0000 C   0  0
   11.4820   -0.3866    0.0000 Co  0  2
   12.7813    0.3630    0.0000 C   0  0
   14.0805    1.1125    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 11 16  1  0
 16 17  1  0
 17 18  2  3
 18  9  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 16  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 32 38  1  0
 38 28  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 27 44  1  0
 26 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 48 50  2  0
 45 51  1  0
 51 24  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 54 56  2  0
 22 57  1  0
 57 58  1  0
 57 59  1  0
 57 60  1  0
 60 20  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 63 65  2  0
 19 66  1  0
  2 67  1  0
 67 68  1  0
 68 69  1  0
 68 70  2  0
 68 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 73 75  1  0
 75 76  1  0
 76 77  1  0
 77 72  1  0
 77 78  1  0
 78 79  1  0
 75 80  1  0
 80 81  1  0
 81 82  2  0
 82 83  1  0
 83 84  2  0
 84 85  1  0
 85 86  1  0
 85 87  2  0
 87 88  1  0
 87 89  1  0
 89 90  2  0
 90 80  1  0
 90 83  1  0
 91 92  1  0
 92 93  3  0
M  CHG  3  29  -1  69  -1  91   2
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23600

> <plate>
PLATE 002

> <well>
H3

> <supplier_cmpd_name>
Cyanocobalamin

> <ctcr_id>
6430

> <supplier_cmpd_id>
T1040

> <smiles>
CC(CNC(=O)CCC1(C)C(CC(N)=O)C2N=C1\C(=C3/N=C(/C=C4/N=C(/C(=C5/[N-]C2(C)C(C)(CC(N)=O)C5CCC(N)=O)C)C(C)(CC(N)=O)C4CCC(N)=O)C(C)(C)C3CCC(N)=O)C)O[P]([O-])(=O)OC6C(O)C(OC6CO)n7cnc8cc(C)c(C)cc78.[Co++]C#N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"vitamin B12",cyanocobalamin,68-19-9,68199,"Vitamin B12 (charged)",Cyanocob(III)alamin,"Vitamin B12 complex",Cyanocobalamine,MFCD00151092,DSSTox_CID_24346,DSSToxCID24346,DSSTox-CID-24346,"DSSTox CID 
24346",DSSTox_RID_80159,DSSToxRID80159,DSSTox-RID-80159,"DSSTox RID 80159",DSSTox_GSID_44346,DSSToxGSID44346,DSSTox-GSID-44346,"DSSTox GSID 44346",C63H88CoN14O14P,CAS-68-19-9,CAS68199,NCGC00016302-01,
NCGC0001630201,Prestwick_564,Prestwick564,Prestwick-564,"Prestwick 564",S1902,"Vitamin B12"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5311498}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 20 23  0  0  1  0            999 V2000
    2.6640   -0.1280    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 O   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0  2  0  0  0
    3.8900   -1.4008    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  6
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15  5  1  0
 15  9  1  0
  6 16  1  0
 16  2  1  0
 16 17  1  1
 17 18  1  0
 18 19  1  0
 19  2  1  0
 19 20  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23601

> <plate>
PLATE 002

> <well>
H4

> <supplier_cmpd_name>
Estradiol

> <ctcr_id>
390

> <supplier_cmpd_id>
T1048

> <smiles>
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O

> <pd_targets>
{ESR1,ESR2,AR,AOX1,SHBG,GPER1,LMNA,MAPT,PMP22,ALOX15,SULT1A1,TSHR,ESRRA,KCNMA1,CYP3A4,BLM,PGR,SERPINA6,HSD17B10,ALDH1A1,CYP1B1,RECQL,ESRRB,SMN1,SLC22A1,SLC6A4,SLC22A3,CACNA1C,GPBAR1,NR3C1,CYP2B6,STS,S
LC6A3,SLCO1A1,SLC22A2,NR1I2,CHRNA4,MT-ATP6,BECN1}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Secreted protein","Membrane receptor","Other nuclear protein","Other cytosolic protein","Unclassified protein","Ion channel","Epigenetic regulator",Transporter,"Nuclear
 receptor",Oxidoreductase,"Family A G protein-coupled receptor",Transferase,"Voltage-gated ion channel","Cytochrome P450",Reader,"Electrochemical transporter",Hydrolase,"Ligand-gated ion channel","Nuc
lear hormone receptor subfamily 3","Small molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","Potassium channels","Cytochrome P450 family 3","Cytochrome P450 family 1","Methyl-lysin
e/arginine binding protein","SLC superfamily of solute carriers","Voltage-gated calcium channel","Cytochrome P450 family 2","Nuclear hormone receptor subfamily 1","Nicotinic acetylcholine receptor","N
uclear hormone receptor subfamily 3 group A","Nuclear hormone receptor subfamily 3 group C","Lipid-like ligand receptor (family A GPCR)","Glycohormone receptor","Nuclear hormone receptor subfamily 3 g
roup B","Calcium-activated potassium channel","Cytochrome P450 family 3A","Cytochrome P450 family 1B","Tudor domain","SLC22 family of organic cation and anion transporters","SLC06 neurotransmitter tra
nsporter family","Cytochrome P450 family 2B","SLC21/SLCO family of organic anion transporting polypeptides","Nuclear hormone receptor subfamily 1 group I","Nicotinic acetylcholine receptor alpha subun
it","Nuclear hormone receptor subfamily 3 group A member 1","Nuclear hormone receptor subfamily 3 group A member 2","Nuclear hormone receptor subfamily 3 group C member 4","Steroid-like ligand recepto
r","Nuclear hormone receptor subfamily 3 group B member 1","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 3 group C member 3","Cytochrome P450 1B1","Nuclear hormone receptor subfamily 3 gro
up B member 2","Nuclear hormone receptor subfamily 3 group C member 1","Cytochrome P450 2B6","Nuclear hormone receptor subfamily 1 group I member 2"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels",Transporters,"Nuclear hormone receptors","G protein-coupled receptors","Eicosanoid turnover","Voltage-gated ion channels","Cytochrome P450","SLC superfamily of solute
 carriers","Ligand-gated ion channels","F-type and V-type ATPases","Steroid hormone receptors","G protein-coupled estrogen receptor",Lipoxygenases,"Glycoprotein hormone receptors","3B. Estrogen-relate
d receptors","Potassium channels","CYP3 family","CYP1 family","SLC22 family of organic cation and anion transporters","SLC6 neurotransmitter transporter family","Voltage-gated calcium channels","Bile 
acid receptor","CYP2 family: drug metabolising subset","1I. Vitamin D receptor-like receptors","Nicotinic acetylcholine receptors","F-type ATPase","3A. Estrogen receptors","3C. 3-Ketosteroid receptors
","Calcium- and sodium-activated potassium channels","Organic cation transporters (OCT)","Monoamine transporter subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","Signal Transduction",Metabolism,"Cell Cycle","Neuronal System","Developmental Biology",Disease,Hemostasis,"DNA Repair","Metabolism of RNA","Transport of small molec
ules","Metabolism of proteins","RNA Polymerase II Transcription","Intracellular signaling by second messengers","Metabolism of vitamins and cofactors","Signaling by GPCR",Mitotic,"Transmission across 
Chemical Synapses","Nervous system development","Metabolism of lipids","Biological oxidations","Infectious disease","Platelet homeostasis","DNA Double-Strand Break Repair","Metabolism of amino acids a
nd derivatives","Metabolism of non-coding RNA","SLC-mediated transmembrane transport","Disorders of transmembrane transporters","Post-translational protein modification","The citric acid (TCA) cycle a
nd respiratory electron transport","Generic Transcription Pathway","PIP3 activates AKT signaling","Metabolism of water-soluble vitamins and cofactors","GPCR ligand binding","M Phase","Neurotransmitter
 receptors and postsynaptic signal transmission","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Biosynthesis of specialized proresolving mediators (SPMs)","Phase II - Conjugation of
 compounds","Leishmania infection","Nitric oxide stimulates guanylate cyclase","Homology Directed Repair","Metabolism of steroids","Branched-chain amino acid catabolism","Phase I - Functionalization o
f compounds","snRNP Assembly","Transport of bile salts and organic acids","metal ions and amine compounds","Neurotransmitter clearance","Axon guidance","Sphingolipid metabolism","SLC transporter disor
ders",SUMOylation,"Respiratory electron transport","ATP synthesis by chemiosmotic coupling","and heat production by uncoupling proteins.","SARS-CoV Infections","Transcriptional regulation by RUNX1","N
egative regulation of the PI3K/AKT network","Transcriptional regulation by RUNX2","Vitamins B6 activation to pyridoxal phosphate","Class A/1 (Rhodopsin-like receptors)","Mitotic Metaphase and Anaphase
","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DPA-derived SPMs","Cytosolic sulfonation of small molecules","Leishmania parasite growth and survival","cGMP effects","Biosynt
hesis of DHA-derived SPMs","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Metabolism of steroid hormones","Ethanol oxidation","Cytochrome P450 - arranged by substrate t
ype","Nuclear Receptor transcription pathway","Organic cation/anion/zwitterion transport","Serotonin clearance from the synaptic cleft","NCAM signaling for neurite out-growth","FOXO-mediated transcrip
tion","Glycosphingolipid metabolism","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","SUMO E3 ligases SUMOylate target proteins","Acetylcholine binding and downstream events","Format
ion of ATP by chemiosmotic coupling","SARS-CoV-1 Infection","RUNX1 regulates estrogen receptor mediated transcription",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","RUNX2 regulates bone developmen
t","Peptide ligand-binding receptors","Mitotic Anaphase","Post NMDA receptor activation events","Biosynthesis of DPAn-3 SPMs","Anti-inflammatory response favouring Leishmania parasite infection","Regu
lation of RUNX2 expression and activity","Biosynthesis of maresins","HDR through Homologous Recombination (HRR)","Glucocorticoid biosynthesis","Endogenous sterols","Organic cation transport","NCAM1 in
teractions","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes",Xenobiotics,"SUMOylation of intracellular receptors","Postsynaptic nicotinic acetylcholine receptors","Tran
slation of Replicase and Assembly of the Replication Transcription Complex","RUNX2 regulates osteoblast differentiation","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","B
iosynthesis of DPAn-3-derived protectins and resolvins","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of maresin-like SPMs","Homologous DNA Pairing and Strand Exchange","CYP2
E1 reactions","Highly calcium permeable postsynaptic nicotinic acetylcholine receptors","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchan
ge"}

> <broad_targets>
{ESR1,ESR2,GPER1,KCNMA1,NR1I2}

> <broad_moa>
{"estrogen receptor agonist"}

> <synonyms>
{RESTW44,estradiol,beta-Estradiol,betaEstradiol,17beta-Estradiol,17betaEstradiol,50-28-2,50282,Oestradiol,Dihydrofolliculin,Estrace,Ovocyclin,Vivelle,progynon,Dihydrotheelin,Dihydroxyestrin,Aquadiol,D
iogynets,Gynergon,Gynoestryl,Diogyn,Oestroglandol,Aerodiol,Corpagen,Dimenformon,Estrovite,T3378,T1048,SAM001247032,Prestw-441,17±-Estradiol,Estradiol,CPD000059126,"Estradiol-17 beta"}

> <pdid>
PD002343

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5757}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 22 22  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.6003    1.4978    0.0000 C   0  0
    3.8990    0.7455    0.0000 C   0  0
    5.2003    1.4932    0.0000 C   0  0
    5.2029    2.9932    0.0000 C   0  0
    6.4990    0.7410    0.0000 C   0  0
    7.8003    1.4887    0.0000 C   0  0
    9.0990    0.7365    0.0000 C   0  0
   10.4003    1.4842    0.0000 C   0  0
   10.4029    2.9842    0.0000 C   0  0
   11.6989    0.7320    0.0000 C   0  0
   11.6978   -0.7689    0.0000 C   0  0
   10.3979   -1.5174    0.0000 O   0  0
   12.9957   -1.5207    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    1.3164    2.2191    0.0000 C   0  0
   -1.3163    2.2193    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
  3 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22  2  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23602

> <plate>
PLATE 002

> <well>
H5

> <supplier_cmpd_name>
Tretinoin

> <ctcr_id>
4718

> <supplier_cmpd_id>
T1051

> <smiles>
CC1=C(\C=C\C(C)=C\C=C\C(C)=C/C(O)=O)C(C)(C)CCC1

> <pd_targets>
{RARB,RARG,PPARD,NR2E1,RARA,RXRA,RXRB,FFP,RXRG,ALDH1A1,TGR,RORC,CYP3A4,CRABP1,RORB,PIN1,S1PR1,CRABP2,GROES,GROL,HIF1A,KDM4E,FTL,MAPT,MAPK1,RORA,TST,DUSP1,GMNN,NR2C2,KMT2A,MEN1,HSPD1,HSPE1,BLM,RECQL,AD
ORA3,HTR2B,IDO2,RARRES1,THRB,ABCB11,MAPK14,PMP22,ADRA2B,MTOR,OR51E2,NR1H2,NR1H3,NR4A1,VKORC1}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Auxiliary transport protein","Membrane receptor","Unclassified protein","Epigenetic regulator","Other cytosolic protein","Nuclear receptor",Transferase,Oxidoreductase,"
Cytochrome P450","Fatty acid binding protein family",Isomerase,"Family A G protein-coupled receptor",Eraser,Protease,Kinase,Phosphatase,Reader,"Nuclear hormone receptor subfamily 1","Nuclear hormone r
eceptor subfamily 2","Cytochrome P450 family 3","Small molecule receptor (family A GPCR)","Lysine demethylase","Cysteine protease","Protein Kinase","Protein Phosphatase",Bromodomain,"Nuclear hormone r
eceptor subfamily 1 group B","Nuclear hormone receptor subfamily 1 group C","Nuclear hormone receptor subfamily 2 group E","Nuclear hormone receptor subfamily 2 group B","Nuclear hormone receptor subf
amily 1 group F","Cytochrome P450 family 3A","Lipid-like ligand receptor (family A GPCR)","Jumonji domain-containing","Cysteine protease CA clan","CMGC protein kinase group","Serine/threonine/tyrosine
 protein phosphatase","Nuclear hormone receptor subfamily 2 group C","Nucleotide-like receptor (family A GPCR)","Monoamine receptor","Nuclear hormone receptor subfamily 1 group B member 2","Nuclear ho
rmone receptor subfamily 1 group B member 3","Nuclear hormone receptor subfamily 1 group C member 2","Nuclear hormone receptor subfamily 2 group E member 1","Nuclear hormone receptor subfamily 1 group
 B member 1","Nuclear hormone receptor subfamily 2 group B member 1","Nuclear hormone receptor subfamily 2 group B member 2","Nuclear hormone receptor subfamily 2 group B member 3","Nuclear hormone re
ceptor subfamily 1 group F member 3","Cytochrome P450 3A4","EDG receptor","Cysteine protease C1A family","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 1 group F member 1","Nucl
ear hormone receptor subfamily 2 group C member 2","Adenosine receptor","Serotonin receptor","CMGC protein kinase ERK1",Transporter,"Primary active transporter","ATP-binding cassette","Nuclear hormone
 receptor subfamily 1 group A","ABCB subfamily","Atypical protein kinase group","Nuclear hormone receptor subfamily 1 group A member 2","Adrenergic receptor","Atypical protein kinase PIKK family","CMG
C protein kinase p38 subfamily","Atypical protein kinase FRAP subfamily","Nuclear hormone receptor subfamily 4","Nuclear hormone receptor subfamily 1 group H","Nuclear hormone receptor subfamily 4 gro
up A","Nuclear hormone receptor subfamily 1 group H member 3","Nuclear hormone receptor subfamily 4 group A member 1"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","Nuclear hormone receptors","Cytochrome P450","Fatty acid-binding proteins","Peptidyl-prolyl cis/trans isomerases","G protein-coupled receptors","Chromatin m
odifying enzymes","Kinases (EC 2.7.x.x)","1.13.11.- Dioxygenases","1B. Retinoic acid receptors","1C. Peroxisome proliferator-activated receptors","2E. Tailless-like receptors","2B. Retinoid X receptor
s","1F. Retinoic acid-related orphans","CYP3 family","Lysophospholipid (S1P) receptors","1.14.11.- Histone demethylases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","2C. Testicular receptors","Ade
nosine receptors","5-Hydroxytryptamine receptors","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily",Transporters,"ATP-binding cassette transporter family","1A. Thyroid hormone receptor
s","ABCB subfamily",Adrenoceptors,Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","p38 subfamily","FRAP subfamily","1.-.-.- Oxidoreductases","1H. Liver X receptor-like recepto
rs","4A. Nerve growth factor IB-like receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"Signal Transduction","Metabolism of proteins","Cellular responses to external stimuli","Vesicle-mediated transport","Neuronal System","Immune System","Ce
ll Cycle","DNA Repair","RNA Polymerase II Transcription","The citric acid (TCA) cycle and respiratory electron transport","Intracellular signaling by second messengers","Post-translational protein mod
ification","Metabolism of lipids","Biological oxidations","Signaling by Nuclear Receptors","Signaling by GPCR","Cellular responses to stress","Membrane Trafficking","Transmission across Chemical Synap
ses","Innate Immune System","Metabolism of amino acids and derivatives","MAPK family signaling cascades",Mitotic,"DNA Double-Strand Break Repair","Generic Transcription Pathway","Pyruvate metabolism a
nd Citric Acid (TCA) cycle","PIP3 activates AKT signaling",SUMOylation,"Metabolism of steroids","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","
Signaling by Retinoic Acid","GPCR ligand binding","Cellular response to hypoxia","trans-Golgi Network Vesicle Budding","Neurotransmitter receptors and postsynaptic signal transmission","Toll-like Rece
ptor Cascades","Sulfur amino acid metabolism","MAPK1/MAPK3 signaling","Mitotic G1 phase and G1/S transition","Homology Directed Repair","Tryptophan catabolism","Nuclear Receptor transcription pathway"
,"Pyruvate metabolism","PTEN Regulation","SUMO E3 ligases SUMOylate target proteins","Bile acid and bile salt metabolism","Ethanol oxidation","Transcriptional regulation by RUNX3","Biosynthesis of DHA
-derived SPMs","RA biosynthesis pathway","Transcriptional Regulation by TP53","Class A/1 (Rhodopsin-like receptors)","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Golgi A
ssociated Vesicle Biogenesis","Activation of NMDA receptors and postsynaptic events","Toll Like Receptor 5 (TLR5) Cascade","Degradation of cysteine and homocysteine","RAF/MAP kinase cascade","G1/S Tra
nsition","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Regulation of pyruvate dehydrogenase (PDH) complex","Regulation of PTEN gene transcription","SUMOylation of intr
acellular receptors","Synthesis of bile acids and bile salts","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of maresins","Regulation of TP53 Activity","Lysosphingolipid and LPA re
ceptors","Post NMDA receptor activation events","MyD88 cascade initiated on plasma membrane","Sulfide oxidation to sulfate","Negative regulation of MAPK pathway","Activation of the pre-replicative com
plex","HDR through Homologous Recombination (HRR)","Nucleotide-like (purinergic) receptors","Amine ligand-binding receptors","Synthesis of bile acids and bile salts via 27-hydroxycholesterol","Biosynt
hesis of maresin-like SPMs","Regulation of TP53 Activity through Acetylation","Activation of AMPK downstream of NMDARs","MAP kinase activation","Homologous DNA Pairing and Strand Exchange","Adenosine 
P1 receptors","Serotonin receptors","PI5P Regulates TP53 Acetylation","MAPK targets/ Nuclear events mediated by MAP kinases","Presynaptic phase of homologous DNA pairing and strand exchange","ERK/MAPK
 targets","ERKs are inactivated","Developmental Biology","Nervous system development","EGR2 and SOX10-mediated initiation of Schwann cell myelination","GPCR downstream signalling","G alpha (s) signall
ing events","Olfactory Signaling Pathway","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol",Adrenoceptors,"Regulation of TP53 Expression and Degradation","Regulation of TP53 Degra
dation","Activation of the AP-1 family of transcription factors",Disease,"Diseases of signal transduction by growth factor receptors and second messengers","Metabolism of vitamins and cofactors","PI3K
/AKT Signaling in Cancer","Metabolism of fat-soluble vitamins","Constitutive Signaling by AKT1 E17K in Cancer","Metabolism of vitamin K"}

> <broad_targets>
{ALDH1A1,ALDH1A2,GPRC5A,NR0B1,NR2C2,PPARD,RARA,RARB,RARG,RARRES1,RORB,RORC,RXRB,RXRG}

> <broad_moa>
{"retinoid receptor agonist","retinoid receptor ligand"}

> <synonyms>
{Isotretinoin,"13-cis-Retinoic acid","13cisRetinoic acid",4759-48-2,4759482,Accutane,Roaccutane,"Neovitamin A acid","13-cis-Vitamin A acid","13cisVitamin A acid","13-cis retinoic acid","13cis retinoic
 acid",Claravis,Amnesteem,Isotrex,Teriosal,Sotret,ISOTRETINON,isotretinoino,Isotretinoine,Isotretinoinum,Roaccutan,1,T1611,T1051,SAM002548955,1502013,Prestw-256,Tretinoin,CPD000471891}

> <pdid>
PD001430

> <targets>
{}

> <classes>
{antineoplastic,antiacne}

> <pubchem_cids>
{5282379}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 65 67  0  0  1  0            999 V2000
   -2.6356    0.7667    0.0000 C   0  0
   -3.9572    0.0572    0.0000 C   0  0  1  0  0  0
   -5.2324    0.8470    0.0000 O   0  0
   -6.5541    0.1375    0.0000 C   0  0
   -7.4805    1.3183    0.0000 O   0  0
   -8.9661    1.1073    0.0000 C   0  0  2  0  0  0
   -9.9202    2.2907    0.0000 C   0  0
   -9.2155    3.5748    0.0000 C   0  0  2  0  0  0
   -7.7375    3.7664    0.0000 O   0  0
   -7.1839    5.1446    0.0000 C   0  0  2  0  0  0
   -6.5562    6.5070    0.0000 O   0  0
   -5.7392    5.2722    0.0000 C   0  0
   -4.8207    3.9541    0.0000 C   0  0  1  0  0  0
   -3.3319    4.1375    0.0000 O   0  0
   -5.3756    2.4952    0.0000 C   0  0
   -4.4835    1.2346    0.0000 C   0  0  1  0  0  0
   -2.9968    1.4341    0.0000 O   0  0
   -5.0097   -0.2110    0.0000 C   0  0  2  0  0  0
   -6.4972   -0.4040    0.0000 O   0  0
   -4.1264   -1.4827    0.0000 C   0  0
   -4.6625   -2.9294    0.0000 C   0  0
   -3.7771   -4.2209    0.0000 C   0  0  1  0  0  0
   -2.2876   -4.0435    0.0000 O   0  0
   -4.3087   -5.6169    0.0000 C   0  0
   -3.4221   -6.8278    0.0000 C   0  0  1  0  0  0
   -1.9380   -6.6095    0.0000 O   0  0
   -3.9217   -8.2404    0.0000 C   0  0
   -3.0782   -9.5164    0.0000 C   0  0
   -1.5870   -9.3537    0.0000 O   0  0
   -3.6186  -10.9233    0.0000 O   0  0
   -2.7211  -12.2337    0.0000 C   0  0  1  0  0  0
   -1.2319  -12.0542    0.0000 C   0  0
   -3.2672  -13.6815    0.0000 C   0  0  2  0  0  0
   -4.7523  -13.8921    0.0000 C   0  0
   -2.3485  -14.9090    0.0000 C   0  0  2  0  0  0
   -0.8622  -14.7067    0.0000 O   0  0
   -2.9222  -16.3800    0.0000 C   0  0  1  0  0  0
   -2.0939  -17.6305    0.0000 C   0  0
   -5.2533  -16.3126    0.0000 C   0  0
   -5.8719  -14.0564    0.0000 C   0  0
   -7.2967  -14.1818    0.0000 C   0  0
   -8.1745  -12.9599    0.0000 C   0  0
   -9.6344  -13.0664    0.0000 C   0  0
   -8.4215  -10.4217    0.0000 C   0  0
   -7.8844   -9.0755    0.0000 C   0  0
   -8.7292   -7.8801    0.0000 C   0  0
   -8.1515   -6.6300    0.0000 C   0  0
   -9.0082   -5.3253    0.0000 C   0  0
   -8.4359   -4.0255    0.0000 C   0  0
   -9.2454   -2.8766    0.0000 C   0  0
   -8.6839   -1.4774    0.0000 C   0  0
   -9.5287   -0.2820    0.0000 C   0  0
   -8.0154    6.3112    0.0000 C   0  0
   -9.4966    6.1495    0.0000 C   0  0  2  0  0  0
  -10.3864    7.3571    0.0000 O   0  0
  -10.0833    4.7978    0.0000 C   0  0  1  0  0  0
  -11.5775    4.6526    0.0000 C   0  0
  -12.1981    3.2870    0.0000 O   0  0
  -12.4503    5.8725    0.0000 O   0  0
   -6.6004   -1.3618    0.0000 C   0  0  1  0  0  0
   -7.9220   -2.0713    0.0000 O   0  0
   -5.3252   -2.1516    0.0000 C   0  0  1  0  0  0
   -5.3715   -3.6509    0.0000 N   0  0
   -4.0036   -1.4421    0.0000 C   0  0  2  0  0  0
   -2.7283   -2.2319    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  5  1  1
  6  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  1
 31 33  1  0
 33 34  1  1
 33 35  1  0
 35 36  1  6
 35 37  1  0
 37 38  1  1
 37 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 52  6  1  0
 10 53  1  0
 53 54  1  0
 54 55  1  1
 54 56  1  0
 56  8  1  0
 56 57  1  6
 57 58  1  0
 57 59  2  0
  4 60  1  0
 60 61  1  6
 60 62  1  0
 62 63  1  6
 62 64  1  0
 64  2  1  0
 64 65  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23603

> <plate>
PLATE 002

> <well>
H6

> <supplier_cmpd_name>
Amphotericin B

> <ctcr_id>
7468

> <supplier_cmpd_id>
T1067

> <smiles>
C[C@H]1OC(O[C@@H]\2C[C@@H]3O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@@H](C)[C@H](C)[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C2)C[C@H](O)[C@H]3C(O)=O)[C@@H](O)[C@@H](N)[C@@
H]1O

> <pd_targets>
{HSD17B10,FFP,LMNA,CYP2C19,CTDSP1}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein",Oxidoreductase,Transferase,Protease,"Cytochrome P450",Phosphatase,"Cysteine protease","Cytochrome P450 family 2","Protein Phosphatase","Cysteine protease CA clan","Cyto
chrome P450 family 2C","Serine/threonine protein phosphatase","Cysteine protease C1A family","Cytochrome P450 2C19"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Metabolism of amino acids and derivatives",Mitotic,"Biological oxidations","Branched-chain amino acid catabolism","M Phase","Phase I - Functionalization of compounds","Mitoti
c Metaphase and Anaphase","Cytochrome P450 - arranged by substrate type","Mitotic Anaphase",Xenobiotics,"Nuclear Envelope (NE) Reassembly","CYP2E1 reactions","Initiation of Nuclear Envelope (NE) Refor
mation"}

> <broad_targets>
{}

> <broad_moa>
{"membrane permeability enhancer"}

> <synonyms>
{MLS003915632,SMR002544688,BDBM96548,cid_9919339,cid9919339,cid-9919339,"cid 9919339",RKL10100,S1636,"Amphotericin B"}

> <pdid>
PD005726

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{9919339}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 90 90  0  0  0  0            999 V2000
  -24.9087    6.1649    0.0000 C   0  0
  -23.5000    6.6799    0.0000 C   0  0
  -22.3482    5.7176    0.0000 C   0  0
  -22.6061    4.2400    0.0000 C   0  0
  -20.9387    6.2330    0.0000 C   0  0
  -19.7870    5.2707    0.0000 C   0  0
  -18.3774    5.7861    0.0000 C   0  0
  -17.2257    4.8237    0.0000 C   0  0
  -15.8161    5.3391    0.0000 C   0  0
  -15.5583    6.8168    0.0000 O   0  0
  -14.6644    4.3768    0.0000 N   0  0
  -13.2549    4.8922    0.0000 C   0  0
  -12.9999    6.3712    0.0000 C   0  0
  -14.1527    7.3322    0.0000 C   0  0
  -13.8979    8.8104    0.0000 N   0  0
  -12.1031    3.9299    0.0000 C   0  0
  -12.3610    2.4522    0.0000 O   0  0
  -10.6936    4.4452    0.0000 N   0  0
   -9.5419    3.4829    0.0000 C   0  0
   -9.8029    2.0050    0.0000 C   0  0
   -8.6538    1.0408    0.0000 C   0  0
  -11.2123    1.4914    0.0000 O   0  0
   -8.1323    3.9983    0.0000 C   0  0
   -7.8744    5.4760    0.0000 O   0  0
   -6.9806    3.0360    0.0000 N   0  0
   -5.5710    3.5513    0.0000 C   0  0
   -5.3161    5.0304    0.0000 C   0  0
   -6.4688    5.9914    0.0000 C   0  0
   -6.2140    7.4696    0.0000 N   0  0
   -4.4193    2.5890    0.0000 C   0  0
   -4.6772    1.1114    0.0000 O   0  0
   -3.0097    3.1044    0.0000 N   0  0
   -1.8663    2.1490    0.0000 C   0  0
   -1.8346    0.1643    0.0000 C   0  0
   -2.7988   -0.9847    0.0000 C   0  0
   -2.2850   -2.3949    0.0000 N   0  0
   -0.8071   -2.6560    0.0000 C   0  0
    0.1571   -1.5069    0.0000 O   0  0
   -0.2933   -4.0661    0.0000 C   0  0
    1.1846   -4.3272    0.0000 N   0  0
    1.6984   -5.7374    0.0000 C   0  0
    0.7342   -6.8865    0.0000 O   0  0
    3.1764   -5.9985    0.0000 C   0  0
    3.6925   -7.4078    0.0000 C   0  0
    5.1709   -7.6663    0.0000 C   0  0
    5.6869   -9.0748    0.0000 N   0  0
    4.1405   -4.8494    0.0000 N   0  0
    5.6185   -5.1105    0.0000 C   0  0
    6.1313   -6.5201    0.0000 O   0  0
    6.5827   -3.9614    0.0000 C   0  0
    8.0612   -4.2190    0.0000 C   0  0
    9.0243   -3.0679    0.0000 C   0  0
   10.5020   -3.3254    0.0000 N   0  0
    6.0689   -2.5513    0.0000 N   0  0
    7.0331   -1.4022    0.0000 C   0  0
    8.5103   -1.6625    0.0000 O   0  0
    6.5193    0.0079    0.0000 C   0  0
    5.2211    0.7610    0.0000 C   0  0
    3.9193    0.0141    0.0000 C   0  0
    2.6218    0.7667    0.0000 C   0  0
    3.9158   -1.4859    0.0000 C   0  0
    7.4835    1.1570    0.0000 N   0  0
    6.9697    2.5672    0.0000 C   0  0
    7.9339    3.7162    0.0000 O   0  0
    5.4918    2.8282    0.0000 C   0  0
    4.0132    2.5707    0.0000 C   0  0
    3.0501    3.7217    0.0000 C   0  0
    2.0819    2.5761    0.0000 C   0  0
    0.6056    2.8416    0.0000 C   0  0
    0.0974    4.2529    0.0000 C   0  0
    1.0656    5.3987    0.0000 C   0  0
    2.5419    5.1331    0.0000 C   0  0
    4.9780    4.2384    0.0000 N   0  0
    3.5001    4.4995    0.0000 C   0  0
    2.9873    5.9091    0.0000 O   0  0
    2.5359    3.3504    0.0000 C   0  0
    3.0463    1.9391    0.0000 C   0  0
    2.0799    0.7907    0.0000 C   0  0
    2.5900   -0.6199    0.0000 N   0  0
    1.0579    3.6115    0.0000 N   0  0
    0.0938    2.4625    0.0000 C   0  0
    0.8334    1.1575    0.0000 O   0  0
   -1.2557   -5.2178    0.0000 C   0  0
   -2.7333   -4.9599    0.0000 C   0  0
   -0.7406   -6.6266    0.0000 O   0  0
   16.8013   -1.3675    0.0000 O   0  0
   16.8013   -2.8675    0.0000 S   0  0
   16.8013   -4.3675    0.0000 O   0  0
   15.5020   -3.6171    0.0000 O   0  0
   18.1005   -3.6171    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 12 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 19 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 26 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 43 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 50 54  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 59 61  1  0
 57 62  1  0
 62 63  1  0
 63 64  2  0
 63 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  2  0
 72 67  1  0
 65 73  1  0
 73 74  1  0
 74 75  2  0
 74 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 76 80  1  0
 80 81  1  0
 81 33  1  0
 81 82  2  0
 39 83  1  0
 83 84  1  0
 83 85  1  0
 86 87  1  0
 87 88  1  0
 87 89  2  0
 87 90  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23604

> <plate>
PLATE 002

> <well>
H7

> <supplier_cmpd_name>
Polymyxin B sulfate

> <ctcr_id>
3717

> <supplier_cmpd_id>
T1100

> <smiles>
CCC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(C)O)C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(NC(=O)C(CCN)NC(=O)C(CCN)NC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)C(CCN)NC1=O)C(C)O.O[S](O)(=O)=O

> <pd_targets>
{P2RX7,TLR4}

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

> <pathway_chembl>
{"Ion channels",Receptors,"Ligand-gated ion channels","Catalytic receptors","P2X receptors","Pattern recognition receptors","Toll-like receptor family"}

> <pathway_reactome>
{Disease,"Immune System","Infectious disease","Innate Immune System","Leishmania infection","Toll-like Receptor Cascades","Cell recruitment (pro-inflammatory response)","Toll Like Receptor 4 (TLR4) Ca
scade","Purinergic signaling in leishmaniasis infection","MyD88-independent TLR4 cascade","TRIF(TICAM1)-mediated TLR4 signaling","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial permeability inducer"}

> <synonyms>
{"Polymyxin B sulfate","Polymyxin B sulphate",Aerosporin,1405-20-5,1405205,MFCD00131991,"Polymyxin B sulfate salt","Polymixin B sulfate salt",SR-05000002074,SR05000002074,"sufuric acid",KS-1428,KS1428
,NCGC00094763-01,NCGC0009476301,"Polymyxin B solution",SPECTRUM1500492,Polymy,T1100,1500492,"POLYMYXIN B SULFATE"}

> <pdid>
PD009723

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{5702105}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 13 14  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  2  0
 11 12  1  0
 12  2  1  0
 12 13  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23605

> <plate>
PLATE 002

> <well>
H8

> <supplier_cmpd_name>
Theophylline

> <ctcr_id>
5893

> <supplier_cmpd_id>
T1083

> <smiles>
CN1C(=O)N(C)c2[nH]cnc2C1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{theophylline,58-55-9,58559,"1,3-Dimethylxanthine","1,3Dimethylxanthine",Theophyllin,Elixophyllin,Theolair,Nuelin,"Theophylline anhydrous",Respbid,Theocin,Theo-dur,Theodur,Elixophylline,Pseudotheophyl
line,Lanophyllin,Theovent,Uniphyl,Slo-phyllin,Slophyllin,Accurbron,Armophylline,Bronkodyl,SAM002554935,1500568,CPD000058537,THEOPHYLLINE}

> <pdid>

> <targets>
{}

> <classes>
{bronchodilator}

> <pubchem_cids>
{2153}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 37 40  0  0  1  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0  1  0  0  0
   -1.2960    5.2508    0.0000 O   0  0
    0.0048    5.9994    0.0000 C   0  0  2  0  0  0
    0.0101    7.4994    0.0000 C   0  0  1  0  0  0
   -1.2863    8.2539    0.0000 N   0  0
    1.3117    8.2449    0.0000 C   0  0
    2.6082    7.4905    0.0000 C   0  0  1  0  0  0
    3.9098    8.2360    0.0000 N   0  0
    2.6030    5.9905    0.0000 C   0  0  2  0  0  0
    3.8994    5.2360    0.0000 O   0  0
    1.3014    5.2450    0.0000 C   0  0  1  0  0  0
    1.2962    3.7450    0.0000 O   0  0
   -2.5981    3.0000    0.0000 C   0  0  2  0  0  0
   -3.8971    3.7500    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0  1  0  0  0
   -2.6004   -2.9949    0.0000 O   0  0
   -3.9021   -3.7405    0.0000 C   0  0  2  0  0  0
   -5.1977   -2.9829    0.0000 C   0  0
   -5.1903   -1.4829    0.0000 O   0  0
   -3.9072   -5.2404    0.0000 C   0  0  1  0  0  0
   -5.2088   -5.9860    0.0000 N   0  0
   -2.6108   -5.9949    0.0000 C   0  0  2  0  0  0
   -2.6160   -7.4949    0.0000 O   0  0
   -1.3092   -5.2494    0.0000 C   0  0  1  0  0  0
   -0.0127   -6.0039    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  1  6
  7  8  1  0
  8  9  1  6
 10  9  1  6
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  1  6
 16 18  1  0
 18 10  1  0
 18 19  1  1
  8 20  1  0
 20 21  1  1
 20 22  1  0
 23 22  1  1
 23  6  1  0
 23 24  1  0
 24 25  1  0
 25  3  1  0
 25 26  1  1
 27 26  1  6
 27 28  1  0
 28 29  1  0
 29 30  1  1
 30 31  1  0
 29 32  1  0
 32 33  1  6
 32 34  1  0
 34 35  1  1
 34 36  1  0
 36 27  1  0
 36 37  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23606

> <plate>
PLATE 002

> <well>
H9

> <supplier_cmpd_name>
Apramycin sulfate

> <ctcr_id>
4822

> <supplier_cmpd_id>
T1084

> <smiles>
CN[C@H]1[C@@H](O)[C@H]2O[C@@H](O[C@@H]3[C@@H](N)C[C@@H](N)[C@H](O)[C@H]3O)[C@H](N)C[C@@H]2O[C@@H]1O[C@H]4O[C@H](CO)[C@@H](N)[C@H](O)[C@H]4O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"bacterial 30S ribosomal subunit inhibitor"}

> <synonyms>
{SR-05000001656,SR05000001656,37321-09-8,37321098,Spectrum2_000834,Spectrum2000834,Spectrum2-000834,"Spectrum2 000834",Spectrum3_001077,Spectrum3001077,Spectrum3-001077,"Spectrum3 001077",Spectrum4_00
1226,Spectrum4001226,Spectrum4-001226,"Spectrum4 001226",Spectrum5_001661,Spectrum5001661,Spectrum5-001661,"Spectrum5 001661",BSPBio_002694,BSPBio002694,BSPBio-002694,"BSPBio 002694",KBioGR_001692,KBi
oGR001692,KBioGR-001692,"KBioGR 001692",SPECTRUM1505249,SPBio_000787,SPBio000787,SPBio-000787,"SPBio 000787",CHEMBL492574,KBio3_001914,KBio3001914,KBio3-001914,"KBio3 001914",HMS1922P03,HMS2093M20,Pha
rmakon1600-01505249,Pharmakon160001505249,CCG-40293,CCG40293,NSC758938,NSC,T1084,1505249,"Apramycin sulfate",APRAMYCIN}

> <pdid>
PD005954

> <targets>
{}

> <classes>
{"antibacterial; LD50(iv) 280mg/kg(mouse)"}

> <pubchem_cids>
{6710735}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 20 19  0  0  1  0            999 V2000
   12.9999   -1.5000    0.0000 N   0  0
   12.9999    0.0000    0.0000 C   0  0  1  0  0  0
   11.6999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
    9.0999    2.2500    0.0000 O   0  0
    7.7999    0.0000    0.0000 N   0  0
    6.5000    0.7500    0.0000 C   0  0  1  0  0  0
    6.5030    2.2508    0.0000 C   0  0
    7.8031    2.9990    0.0000 S   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 O   0  0
    3.9000    0.7500    0.0000 N   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 O   0  0
    0.0007    0.0004    0.0000 O   0  0
   14.2999    0.7500    0.0000 C   0  0
   14.2999    2.2500    0.0000 O   0  0
   15.5992    0.0004    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
  2 18  1  0
 18 19  1  0
 18 20  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23607

> <plate>
PLATE 002

> <well>
H10

> <supplier_cmpd_name>
Glutathione

> <ctcr_id>
4935

> <supplier_cmpd_id>
T1085

> <smiles>
N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O

> <pd_targets>
{GSTK1,GPX4,GPX6,GPX7,GPX1,GPX2,GPX5,GPX3}

> <pathway_gtopdb>
{Enzyme,Transferase,Oxidoreductase}

> <pathway_chembl>
{}

> <pathway_reactome>
{Metabolism,"Cellular responses to external stimuli","Gene expression (Transcription)","Biological oxidations","Metabolism of lipids","Cellular responses to stress","RNA Polymerase II Transcription","
Phase II - Conjugation of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Detoxification of Reactive Oxygen Species","Fatty acid metabolism","Generic Transcription Pathway","Gl
utathione conjugation","Biosynthesis of DHA-derived SPMs","Arachidonic acid metabolism","Transcriptional Regulation by TP53","Biosynthesis of aspirin-triggered D-series resolvins","Synthesis of 12-eic
osatetraenoic acid derivatives","TP53 Regulates Metabolic Genes"}

> <broad_targets>
{ESD,GGT1,GLO1,GLRX,GLRX2,GPX1,GPX2,GPX3,GPX4,GPX5,GPX6,GPX7,GPX8,GSR,GSS,GSTA1,GSTA2,GSTA3,GSTA4,GSTA5,GSTK1,GSTM1,GSTM2,GSTM3,GSTM4,GSTM5,GSTO1,GSTO2,GSTP1,GSTT1,GSTZ1,HAGH,HPGDS,LTC4S,MGST1,MGST2,M
GST3,TXNDC12}

> <broad_moa>
{antioxidant}

> <synonyms>
{"L-Glutathione (reduced form)","LGlutathione (reduced form)",glutathione,70-18-8,70188,L-Glutathione,LGlutathione,Glutathion,Isethion,Tathion,"reduced glutathione",Glutathione-SH,GlutathioneSH,"L-Glu
tathione reduced","LGlutathione reduced",Glutinal,Deltathione,Neuthion,Copren,Glutide,Tathione,Triptide,Ledac,GSH,Glutatione,Gluta,T1085,1502248,Glutathione,GLUTATHIONE}

> <pdid>
PD001337

> <targets>
{}

> <classes>
{antioxidant}

> <pubchem_cids>
{25246407,124886}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
    3.2752   -7.3968    0.0000 C   0  0
    3.9886   -6.0773    0.0000 O   0  0
    3.2029   -4.7985    0.0000 C   0  0
    3.9144   -3.4780    0.0000 C   0  0
    3.1265   -2.2016    0.0000 C   0  0
    1.6321   -2.2464    0.0000 C   0  0
    0.9157   -3.5662    0.0000 C   0  0
    1.7035   -4.8426    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    2.4258    1.2743    0.0000 C   0  0
    1.9623    2.7009    0.0000 O   0  0
    0.4623    2.7009    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 O   0  0
   -0.4201    3.9148    0.0000 C   0  0
    0.0839    5.3223    0.0000 C   0  0
   -0.8869    6.4658    0.0000 C   0  0
   -2.3626    6.1967    0.0000 C   0  0
   -2.8675    4.7842    0.0000 C   0  0
   -1.8966    3.6408    0.0000 C   0  0
   -3.3334    7.3402    0.0000 O   0  0
   -0.3789    7.8780    0.0000 O   0  0
    1.0972    8.1449    0.0000 C   0  0
    5.4144   -3.4308    0.0000 O   0  0
    6.1240   -2.1092    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 14 15  1  0
 15 16  1  0
 16  9  1  0
 13 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 17  1  0
 20 23  1  0
 19 24  1  0
 24 25  1  0
  4 26  1  0
 26 27  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23608

> <plate>
PLATE 002

> <well>
H11

> <supplier_cmpd_name>
Phillygenin

> <ctcr_id>
13042

> <supplier_cmpd_id>
T3S1089

> <smiles>
COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)O)OC)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{PHILLYGENIN,"Phillygenol; Epipinoresinol methyl ether; (+)-Phillygenin","Phillygenol; Epipinoresinol methyl ether; (+)Phillygenin",SCHEMBL10823679,BCP29777,FT-0775688,FT0775688,T3S1089,Phillygenin}

> <pdid>
PD052362

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{4166098}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 47 49  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 N   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -5.2007   -1.4909    0.0000 C   0  0  1  0  0  0
   -6.4972   -0.7365    0.0000 C   0  0  2  0  0  0
   -6.4920    0.7635    0.0000 C   0  0  1  0  0  0
   -5.1903    1.5090    0.0000 C   0  0  2  0  0  0
   -3.8939    0.7546    0.0000 O   0  0
   -5.1883    3.0099    0.0000 C   0  0
   -6.4858    3.7625    0.0000 O   0  0
   -7.7884    1.5180    0.0000 O   0  0
   -7.7988   -1.4820    0.0000 O   0  0
   -5.2059   -2.9909    0.0000 N   0  0
   -2.5973    1.5031    0.0000 O   0  0
   -2.5951    3.0039    0.0000 C   0  0  1  0  0  0
   -3.8056    3.8679    0.0000 C   0  0  1  0  0  0
   -3.3372    5.2929    0.0000 C   0  0  1  0  0  0
   -1.8372    5.2877    0.0000 C   0  0  2  0  0  0
   -1.3786    3.8595    0.0000 O   0  0
   -0.9548    6.4986    0.0000 C   0  0
   -1.5622    7.8701    0.0000 O   0  0
   -4.2161    6.5062    0.0000 O   0  0
   -5.7091    6.3524    0.0000 C   0  0  2  0  0  0
   -6.5908    7.5659    0.0000 C   0  0  1  0  0  0
   -8.0826    7.4091    0.0000 C   0  0  2  0  0  0
   -8.6927    6.0388    0.0000 C   0  0  1  0  0  0
   -7.8110    4.8252    0.0000 C   0  0  1  0  0  0
   -6.3192    4.9820    0.0000 O   0  0
   -8.4243    3.4554    0.0000 C   0  0
   -9.9163    3.3007    0.0000 N   0  0
  -10.1845    5.8820    0.0000 O   0  0
   -8.9643    8.6226    0.0000 O   0  0
   -5.9808    8.9362    0.0000 N   0  0
   -4.7559    3.5566    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
    2.5981    1.5000    0.0000 N   0  0
    6.3987    4.4681    0.0000 O   0  0
    6.3987    2.9681    0.0000 S   0  0
    5.0994    2.2185    0.0000 O   0  0
    7.6980    2.2185    0.0000 O   0  0
    6.3987    1.4681    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  6
  5  8  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 13 15  1  1
 15 16  1  0
 12 17  1  6
 11 18  1  1
 10 19  1  6
  4 20  1  6
 21 20  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
 24 26  1  1
 26 27  1  0
 23 28  1  6
 29 28  1  1
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 29  1  0
 33 35  1  1
 35 36  1  0
 32 37  1  1
 31 38  1  6
 30 39  1  1
 22 40  1  6
  3 41  1  1
  2 42  1  6
 43 44  1  0
 44 45  2  0
 44 46  2  0
 44 47  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23609

> <plate>
PLATE 003

> <well>
A2

> <supplier_cmpd_name>
Paromomycin Sulfate

> <ctcr_id>
5106

> <supplier_cmpd_id>
T1104

> <smiles>
C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)OC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CN)O)O)N)O)O)N.OS(=O)(=O)O

> <pd_targets>
{CASR,TRPV1,LEF,MEN1,REV,LRAT,RPSL,CXCR4}

> <pathway_gtopdb>
{"Membrane receptor","Ion channel",Enzyme,"Unclassified protein","Other cytosolic protein","Family C G protein-coupled receptor","Voltage-gated ion channel",Protease,Transferase,"Family A G protein-co
upled receptor","Ion receptor (family C GPCR)","Transient receptor potential channel","Metallo protease","Peptide receptor (family A GPCR)","Calcium sensing receptor","Metallo protease MAE clan","Chem
okine receptor","Metallo protease M34 family","CXC chemokine receptor"}

> <pathway_chembl>
{Receptors,"Ion channels","G protein-coupled receptors","Voltage-gated ion channels","Calcium-sensing receptor","Transient Receptor Potential channels","Chemokine receptors"}

> <pathway_reactome>
{"Signal Transduction","Transport of small molecules",Disease,"Gene expression (Transcription)","Signaling by GPCR","Ion channel transport","Infectious disease","RNA Polymerase II Transcription","GPCR
 downstream signalling","Stimuli-sensing channels","Uptake and actions of bacterial toxins","Generic Transcription Pathway","HIV Infection","G alpha (i) signalling events","TRP channels","Uptake and f
unction of anthrax toxins","Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer","HIV Life Cycle","SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription","Visual phototransduction","Early Phas
e of HIV Life Cycle","The canonical retinoid cycle in rods (twilight vision)","Binding and entry of HIV virion"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RESTW86,"RESTW 86",CHEMBL4303258,HMS2097N15,HMS3714N15,CCG-220867,CCG220867,"CCG 220867",Prestw-867,"Paromomycin sulfate"}

> <pdid>
PD007969

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{51371427}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 16 17  0  0  1  0            999 V2000
    5.7796   -5.7206    0.0000 O   0  0
    6.3873   -4.3492    0.0000 C   0  0
    7.8788   -4.1903    0.0000 O   0  0
    5.5026   -3.1368    0.0000 C   0  0
    4.0102   -3.2959    0.0000 C   0  0
    3.1255   -2.0835    0.0000 C   0  0
    1.6332   -2.2426    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0  2  0  0  0
    1.2135    0.3943    0.0000 S   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0  2  0  0  0
   -2.7115    0.3949    0.0000 N   0  0
   -3.1750   -1.0317    0.0000 C   0  0
   -4.6016   -1.4952    0.0000 O   0  0
   -1.9615   -1.9133    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 C   0  0  2  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  0
 11 10  1  1
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 16 15  1  1
 16  8  1  0
 16 11  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23610

> <plate>
PLATE 003

> <well>
A3

> <supplier_cmpd_name>
D-Biotin

> <ctcr_id>
670

> <supplier_cmpd_id>
T1116

> <smiles>
OC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12

> <pd_targets>
{LMNA,PKM,L3MBTL1,ABL1,RIN1,IDE,PCCB,HLCS,MCCC2,ACACB,MCCC1,PC,PCCA,ACACA}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,"Epigenetic regulator",Reader,Kinase,Ligase,"Methyl-lysine/arginine binding protein","Protein Kinase","MBT domain","TK protein kinase group","Tyrosine protein kinase Ab
l family"}

> <pathway_chembl>
{Enzymes,"2.7.1.40 Pyruvate kinases","Peptidases and proteinases","Carboxylases and decarboxylases","ME: Metallo (M) Peptidases",Carboxylases,"M16: Pitrilysin"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,"Gene expression (Transcription)","Metabolism of proteins",Disease,Mitotic,"Metabolism of carbohydrates","RNA Polymerase II Transcription","Post-translational protein modifica
tion","Diseases of metabolism","Metabolism of lipids","M Phase","Glucose metabolism","Generic Transcription Pathway",Deubiquitination,"Defects in vitamin and cofactor metabolism","Metabolism of steroi
ds","Mitotic Metaphase and Anaphase",Glycolysis,"Transcriptional Regulation by TP53","Ub-specific processing proteases","Defects in biotin (Btn) metabolism","Regulation of cholesterol biosynthesis by 
SREBP (SREBF)","Mitotic Anaphase","Regulation of TP53 Activity","Defective HLCS causes multiple carboxylase deficiency","Activation of gene expression by SREBF (SREBP)","Nuclear Envelope (NE) Reassemb
ly","Regulation of TP53 Activity through Methylation","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ACACA,ACACB,HLCS,MCCC1,MCCC2,PC,PCCA,PCCB,SLC5A6}

> <broad_moa>
{"vitamin B"}

> <synonyms>
{"(+)-cis-Hexahydro-2-oxo-1H-thieno(3,4)imidazole-4-valeric acid","(+)cisHexahydro2oxo1Hthieno(3,4)imidazole4valeric acid","(+) cis Hexahydro 2 oxo 1H thieno(3,4)imidazole 4 valeric acid",biotin,d-bio
tin,dbiotin,"d biotin",58-85-5,58855,"58 85 5",v,Prestw-418,Biotin}

> <pdid>
PD001108

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{171548}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 30 34  0  0  1  0            999 V2000
    2.6018   -5.9994    0.0000 C   0  0
    3.9008   -5.2492    0.0000 O   0  0
    3.9014   -3.7484    0.0000 C   0  0
    2.6012   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.8967   -0.7484    0.0000 C   0  0
    5.1969   -1.4963    0.0000 C   0  0
    6.4939   -0.7411    0.0000 O   0  0
    6.4894    0.7589    0.0000 C   0  0
    5.1993   -2.9963    0.0000 C   0  0
    6.4987   -3.7473    0.0000 O   0  0
    6.4990   -5.2473    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.3114    2.9665    0.0000 C   0  0
    1.8032    3.1233    0.0000 O   0  0
    2.4133    1.7530    0.0000 C   0  0
    3.8805    1.4410    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.7124   -4.0030    0.0000 O   0  0
   -3.1022   -5.3733    0.0000 C   0  0
   -1.6105   -5.2165    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10  3  1  0
 10 11  1  0
 11 12  1  0
 13  5  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  1
 16 17  1  0
 17 18  1  0
 14 18  1  6
 18 19  2  0
 15 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 24  2  0
 28 29  1  0
 29 30  2  0
 30 13  1  0
 30 22  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23611

> <plate>
PLATE 003

> <well>
A4

> <supplier_cmpd_name>
Podophyllotoxin

> <ctcr_id>
3422

> <supplier_cmpd_id>
T1121

> <smiles>
COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](O)c4cc5OCOc5cc24

> <pd_targets>
{TUBB2B,TUBA1A,LMNA,HIF1A,CYP3A4,TUBA1B,TUBA1C,TUBA3C,TUBA3E,TUBA4A,TUBB,TUBB1,TUBB2A,TUBB3,TUBB4A,TUBB4B,TUBB6,TUBB8,E2,LEF,NR3C1,CYP2C19,NR0B1,CYP2C9,TUBB5,TOP2A,IGF1R,GMNN,NFO,NPSR1,MTOR}

> <pathway_gtopdb>
{"Structural protein","Other nuclear protein","Transcription factor",Enzyme,"Cytochrome P450",Protease,"Nuclear receptor",Isomerase,"Cytochrome P450 family 3","Metallo protease","Nuclear hormone recep
tor subfamily 3","Cytochrome P450 family 2","Nuclear hormone receptor subfamily 0","Cytochrome P450 family 3A","Metallo protease MAE clan","Nuclear hormone receptor subfamily 3 group C","Cytochrome P4
50 family 2C","Nuclear hormone receptor subfamily 0 group B","Cytochrome P450 3A4","Metallo protease M34 family","Nuclear hormone receptor subfamily 3 group C member 1","Cytochrome P450 2C19","Nuclear
 hormone receptor subfamily 0 group B member 1","Cytochrome P450 2C9",Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase InsR family","Unclassified protein","Membrane receptor"
,Hydrolase,"Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Atypical protein kinase group","Neuropeptide receptor","Atypical protein k
inase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","Cytochrome P450","Nuclear hormone receptors",Tubulins,"DNA topoisomerases","CYP3 family","Steroid hormone receptors","CYP2 family: drug metabolising subset"
,"0B. DAX-like receptors","3C. 3-Ketosteroid receptors","Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type II RTKs: Insulin receptor family","G pro
tein-coupled receptors","Kinases (EC 2.7.x.x)","Neuropeptide S receptor",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Cell Cycle","Cellular responses to external stimuli",Metabolism,Disease,"Gene expression (Transcription)",Mitotic,"Cellular responses to stress","Metabolism of lipids","Infectious disease","RNA Poly
merase II Transcription","Biological oxidations","M Phase","Cellular response to hypoxia","Biosynthesis of specialized proresolving mediators (SPMs)","Uptake and actions of bacterial toxins","Generic 
Transcription Pathway","Mitotic G2-G2/M phases","Phase I - Functionalization of compounds","Mitotic G1 phase and G1/S transition","Mitotic Metaphase and Anaphase","Oxygen-dependent proline hydroxylati
on of Hypoxia-inducible Factor Alpha","Biosynthesis of DHA-derived SPMs","Uptake and function of anthrax toxins","FOXO-mediated transcription","G2/M Transition","Cytochrome P450 - arranged by substrat
e type","Nuclear Receptor transcription pathway","G0 and Early G1","Mitotic Anaphase","Biosynthesis of maresins","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Centr
osome maturation",Xenobiotics,"Transcription of E2F targets under negative control by DREAM complex","Nuclear Envelope (NE) Reassembly","Biosynthesis of maresin-like SPMs","Loss of proteins required f
or interphase microtubule organization from the centrosome","CYP2E1 reactions","Sealing of the nuclear envelope (NE) by ESCRT-III","Initiation of Nuclear Envelope (NE) Reformation","Loss of Nlp from m
itotic centrosomes","Signal Transduction","Signaling by Receptor Tyrosine Kinases","Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)","IGF1R signaling cascade","IRS-related events tri
ggered by IGF1R","Leishmania infection","G1/S Transition","Leishmania parasite growth and survival","Transcriptional Regulation by TP53","Activation of the pre-replicative complex","Anti-inflammatory 
response favouring Leishmania parasite infection","Regulation of TP53 Activity","ADORA2B mediated anti-inflammatory cytokines production","Regulation of TP53 Expression and Degradation","Regulation of
 TP53 Degradation"}

> <broad_targets>
{IGF1R,TOP2A,TUBA4A,TUBB}

> <broad_moa>
{"microtubule inhibitor","tubulin polymerization inhibitor"}

> <synonyms>
{RESTW78,"RESTW 78",podophyllotoxin,Podofilox,518-28-5,518285,"518 28 5",Condylox,Condyline,(-)-Podophyllotoxin,()Podophyllotoxin,"( ) Podophyllotoxin",Wartec,"Podophyllinic acid lactone","Podophyllot
oxin 7",Warticon,Podophyllum,"Podofilox (USAN",NSC24818,SAM002548978,2300332,Prestw-782,"NSC 24818",CPD000059121,PODOFILOX,Podophyllotoxin,PODOPHYLLOTOXIN}

> <pdid>
PD000047

> <targets>
{IGF-1R}

> <classes>
{"inhibits microtubule assembly",antineoplastic,"and human DNA topoisomerase II; antimitotic agent"}

> <pubchem_cids>
{10607}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 25 26  0  0  1  0            999 V2000
    6.7744    3.6725    0.0000 K   0  3
    0.1194   -2.3933    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    2.2393   -0.8534    0.0000 C   0  0
    1.2135    0.3943    0.0000 S   0  0
    0.0000    1.2760    0.0000 C   0  0  2  0  0  0
   -0.8796    2.4866    0.0000 C   0  0  2  0  0  0
   -0.6422    3.9624    0.0000 N   0  0
    0.7599    4.4978    0.0000 C   0  0
    1.9236    3.5514    0.0000 O   0  0
    0.9982    5.9795    0.0000 C   0  0
    2.4003    6.5149    0.0000 O   0  0
    2.6386    7.9967    0.0000 C   0  0
    4.0392    8.5338    0.0000 C   0  0
    4.2744   10.0153    0.0000 C   0  0
    3.1090   10.9597    0.0000 C   0  0
    1.7084   10.4226    0.0000 C   0  0
    1.4732    8.9412    0.0000 C   0  0
   -2.0931    1.6049    0.0000 C   0  0
   -3.5746    1.8395    0.0000 O   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
   -1.6332   -2.2426    0.0000 C   0  0
   -1.0255   -3.6140    0.0000 O   0  5
   -3.1247   -2.0836    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  1
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  7 19  1  0
 19 20  2  0
 19 21  1  0
 21  6  1  0
 21 22  1  0
 22  3  1  0
 22 23  1  6
 23 24  1  0
 23 25  2  0
M  CHG  2   1   1  24  -1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23612

> <plate>
PLATE 003

> <well>
A5

> <supplier_cmpd_name>
Penicillin V potassium salt

> <ctcr_id>
544

> <supplier_cmpd_id>
T1126

> <smiles>
[K+].CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Penicillin V potassium","Penicillin V potassium salt",132-98-9,132989,"PENICILLIN VK","phenoxymethylpenicillin potassium",Suspen,"Potassium penicillin V",Beepen-VK,BeepenVK,Veetids,Penicillin-Vk,Pen
icillinVk,Betapen-VK,BetapenVK,"Penicillin potassium phenoxymethyl",Be,T1126,1500467,"PENICILLIN V POTASSIUM"}

> <pdid>

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{23676814,101633783}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 82 86  0  0  0  0            999 V2000
   -1.0397   -5.9678    0.0000 C   0  0
   -1.8484   -4.7045    0.0000 C   0  0
   -3.3468   -4.7736    0.0000 C   0  0
   -1.1591   -3.3713    0.0000 C   0  0
   -1.9739   -2.1012    0.0000 C   0  0
   -0.9127   -1.1673    0.0000 N   0  0
    0.0637   -2.1224    0.0000 C   0  0
   -0.4552   -2.9773    0.0000 O   0  0
    1.2947   -2.5257    0.0000 C   0  0
    1.2708   -4.0308    0.0000 C   0  0
    2.5571   -4.8041    0.0000 C   0  0
    2.5316   -6.3047    0.0000 C   0  0
    3.8172   -7.0775    0.0000 N   0  0
    2.7167   -1.8890    0.0000 N   0  0
    3.7780   -2.5894    0.0000 C   0  0
    3.4822   -4.0599    0.0000 O   0  0
    4.9029   -2.3771    0.0000 C   0  0
    6.4098   -1.5282    0.0000 N   0  0
    8.2139   -1.1673    0.0000 C   0  0
    9.1598   -2.3315    0.0000 O   0  0
    8.9567    0.5731    0.0000 C   0  0
   10.3363    0.9976    0.0000 C   0  0
   10.4212    2.5257    0.0000 C   0  0
    8.9992    3.0563    0.0000 C   0  0
    8.0229    1.8890    0.0000 N   0  0
    6.8343    1.5282    0.0000 C   0  0
    6.5437    0.0566    0.0000 O   0  0
    5.7943    2.3771    0.0000 C   0  0
    5.7912    3.8760    0.0000 C   0  0
    7.0889    4.6300    0.0000 C   0  0
    7.0879    6.1300    0.0000 C   0  0
    8.3864    6.8809    0.0000 C   0  0
    9.6860    6.1318    0.0000 C   0  0
    9.6870    4.6318    0.0000 C   0  0
    8.3885    3.8809    0.0000 C   0  0
    4.7543    1.5282    0.0000 N   0  0
    3.8629    2.5045    0.0000 C   0  0
    4.3398    3.9266    0.0000 O   0  0
    2.3771    2.2286    0.0000 C   0  0
    1.8108    3.6298    0.0000 C   0  0
    2.7346    4.8125    0.0000 C   0  0
    2.1734    6.2036    0.0000 C   0  0
    4.2200    4.6035    0.0000 C   0  0
    1.1461    1.5918    0.0000 N   0  0
    0.4882    2.7380    0.0000 C   0  0
    1.2398    4.0361    0.0000 O   0  0
   -1.1461    2.7380    0.0000 C   0  0
   -1.6802    4.1440    0.0000 C   0  0
   -3.1616    4.3850    0.0000 C   0  0
   -3.6944    5.7880    0.0000 C   0  0
   -5.1750    6.0289    0.0000 N   0  0
   -2.3771    1.6343    0.0000 N   0  0
   -3.6082    2.6106    0.0000 C   0  0
   -3.3970    3.5881    0.0000 O   0  0
   -5.1363    2.2286    0.0000 C   0  0
   -5.8367    0.7429    0.0000 N   0  0
   -7.7469    1.1886    0.0000 C   0  0
   -8.1847    2.6233    0.0000 O   0  0
   -8.5959    0.2759    0.0000 C   0  0
  -10.0180    0.2759    0.0000 C   0  0
  -10.6335   -1.1037    0.0000 C   0  0
   -9.4873   -2.1012    0.0000 C   0  0
   -8.1502   -1.4220    0.0000 N   0  0
   -7.5771   -2.1649    0.0000 C   0  0
   -8.4290   -3.3995    0.0000 O   0  0
   -6.1763   -2.5894    0.0000 C   0  0
   -5.8291   -4.0493    0.0000 C   0  0
   -6.9191   -5.0810    0.0000 C   0  0
   -6.5741   -6.5408    0.0000 C   0  0
   -7.6658   -7.5695    0.0000 C   0  0
   -9.1025   -7.1385    0.0000 C   0  0
   -9.4476   -5.6787    0.0000 C   0  0
   -8.3560   -4.6500    0.0000 C   0  0
   -5.0939   -1.5282    0.0000 N   0  0
   -3.5233   -2.5469    0.0000 C   0  0
   -3.7439   -4.0306    0.0000 O   0  0
   -6.0762    3.4002    0.0000 C   0  0
   -7.5590    3.1738    0.0000 C   0  0
   -5.5313    4.7978    0.0000 C   0  0
    5.0841   -3.8760    0.0000 C   0  0
    6.4617   -4.4695    0.0000 C   0  0
    3.8816   -4.7727    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  9 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 28 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 39 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 47 52  1  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 57 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 59  1  0
 63 64  1  0
 64 65  2  0
 64 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  2  0
 73 68  1  0
 66 74  1  0
 74 75  1  0
 75  5  1  0
 75 76  2  0
 55 77  1  0
 77 78  1  0
 77 79  1  0
 17 80  1  0
 80 81  1  0
 80 82  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23613

> <plate>
PLATE 003

> <well>
A6

> <supplier_cmpd_name>
Gramicidin

> <ctcr_id>
5601

> <supplier_cmpd_id>
T1130

> <smiles>
CC(C)CC1NC(=O)C(CCCN)NC(=O)C(NC(=O)C2CCCN2C(=O)C(Cc3ccccc3)NC(=O)C(CC(C)C)NC(=O)C(CCCN)NC(=O)C(NC(=O)C4CCCN4C(=O)C(Cc5ccccc5)NC1=O)C(C)C)C(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NCGC00095992-01,NCGC0009599201,Spectrum_000833,Spectrum000833,Spectrum-000833,"Spectrum 000833",Spectrum2_001076,Spectrum2001076,Spectrum2-001076,"Spectrum2 001076",Spectrum3_001749,Spectrum3001749,S
pectrum3-001749,"Spectrum3 001749",Spectrum4_000106,Spectrum4000106,Spectrum4-000106,"Spectrum4 000106",Spectrum5_001779,Spectrum5001779,Spectrum5-001779,"Spectrum5 001779",BSPBio_003458,BSPBio003458,
BSPBio-003458,"BSPBio 003458",KBioGR_000432,KBioGR000432,KBioGR-000432,"KBioGR 000432",KBioSS_001313,KBioSS001313,KBioSS-001313,"KBioSS 001313",SPECTRUM1500319,SPBio_001092,SPBio001092,SPBio-001092,"S
PBio 001092",KBio2_001313,KBio2001313,KBio2-001313,"KBio2 001313",KBio2_003881,KBio2003881,KBio2-003881,"KBio2 003881",KBio2_006449,KBio2006449,KBio2-006449,"KBio2 006449",KBio3_002678,KBio3002678,KBi
o3-002678,"KBio3 002678",HMS2091H19,Pharmakon1,1500319,GRAMICIDIN}

> <pdid>

> <targets>
{Antibiotic,Bacterial}

> <classes>
{antibacterial,Anti-infection}

> <pubchem_cids>
{3851247}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 36 38  0  0  1  0            999 V2000
    6.3978    0.1642    0.0000 Na  0  3
   -0.2823   -5.5001    0.0000 C   0  0
   -0.7300   -4.0685    0.0000 C   0  0  2  0  0  0
   -2.1946   -3.7406    0.0000 C   0  0
   -3.2115   -4.8444    0.0000 C   0  0
   -4.6761   -4.5166    0.0000 C   0  0
   -5.1237   -3.0850    0.0000 O   0  0
   -5.6930   -5.6204    0.0000 N   0  0
   -7.1576   -5.2926    0.0000 C   0  0
   -8.1745   -6.3964    0.0000 C   0  0
   -9.6390   -6.0685    0.0000 S   0  0
  -10.0867   -4.6369    0.0000 O   0  5
  -10.6554   -7.1717    0.0000 O   0  0
  -11.1027   -5.7402    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0  2  0  0  0
    3.8971    0.7500    0.0000 O   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0  2  0  0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0  2  0  0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 11 14  2  0
  3 15  1  0
 15 16  1  6
 16 17  1  0
 18 17  1  6
 19 18  1  1
 19 20  1  0
 20 21  1  1
 20 22  1  0
 23 22  1  1
 23 24  1  0
 24 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 23  1  0
 29 30  1  6
 29 31  1  0
 31 19  1  0
 31 32  1  6
 32 33  1  0
 33 34  1  1
 33 35  1  0
 35 15  1  0
 35 18  1  0
 35 36  1  6
M  CHG  2   1   1  12  -1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23614

> <plate>
PLATE 003

> <well>
A7

> <supplier_cmpd_name>
Taurocholic acid sodium salt hydrate

> <ctcr_id>
11008

> <supplier_cmpd_id>
T1138

> <smiles>
[Na+].C[C@H](CCC(=O)NCCS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"sodium taurocholate","Taurocholate sodium",145-42-6,145426,"Monosodium taurocholate","Taurocholate sodium salt",UNII-M6N3TH81NO,UNIIM6N3TH81NO,"Monosodium N-choloyltaurinate","Monosodium Ncholoyltau
rinate","Taurocholic acid sodium salt",M6N3TH81NO,"145-42-6 (Sodium)","145426 (Sodium)",CHEBI:36276,Sodi,T1138,TWA2417,"Taurocholic acid sodium salt hydrate","Sodium taurocholate hydrate"}

> <pdid>
PD017989

> <targets>
{Gastrotropin,"Bile salt-activated lipase"}

> <classes>
{"Membrane transporter/Ion channel",Others}

> <pubchem_cids>
{23666345}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 52 59  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.2503   -0.4635    0.0000 C   0  0
   -3.6769    0.0000    0.0000 C   0  0
   -3.6769    1.5000    0.0000 C   0  0
   -2.2503    1.9635    0.0000 O   0  0
   -5.1046    1.9283    0.0000 C   0  0
   -5.9744    0.7062    0.0000 C   0  0
   -5.0809   -0.4986    0.0000 C   0  0
   -5.6616   -1.8789    0.0000 C   0  0
   -7.1511   -2.0559    0.0000 C   0  0
   -8.0491   -0.8544    0.0000 C   0  0
   -7.4576    0.5241    0.0000 C   0  0
   -8.3557    1.7256    0.0000 C   0  0
   -9.8452    1.5486    0.0000 C   0  0
  -10.4367    0.1701    0.0000 C   0  0
   -9.5387   -1.0313    0.0000 C   0  0
  -10.1302   -2.4098    0.0000 C   0  0
  -11.6197   -2.5868    0.0000 C   0  0
  -12.5177   -1.3853    0.0000 C   0  0
  -11.9263   -0.0068    0.0000 C   0  0
  -14.0085   -1.5593    0.0000 O   0  0
  -14.9053   -0.3559    0.0000 C   0  0
  -16.3954   -0.5276    0.0000 C   0  0
  -17.2893    0.6769    0.0000 C   0  0
  -16.6930    2.0533    0.0000 C   0  0
  -15.2029    2.2252    0.0000 C   0  0
  -14.3090    1.0206    0.0000 O   0  0
  -14.6035    3.6011    0.0000 C   0  0
  -13.1131    3.7708    0.0000 O   0  0
  -17.5869    3.2579    0.0000 O   0  0
  -18.7794    0.5051    0.0000 O   0  0
  -16.9949   -1.9035    0.0000 O   0  0
  -18.4861   -2.0733    0.0000 C   0  0
  -19.0873   -3.4476    0.0000 C   0  0
  -20.5780   -3.6142    0.0000 C   0  0
  -21.4676   -2.4065    0.0000 C   0  0
  -20.8666   -1.0322    0.0000 C   0  0
  -19.3759   -0.8656    0.0000 O   0  0
  -21.7562    0.1755    0.0000 C   0  0
  -22.9584   -2.5731    0.0000 O   0  0
  -21.1791   -4.9885    0.0000 O   0  0
  -18.1977   -4.6553    0.0000 O   0  0
   -8.6407   -2.2328    0.0000 C   0  0
   -4.3942   -1.2256    0.0000 C   0  0
   -3.6633   -0.9999    0.0000 O   0  0
   -1.8129   -1.8983    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 15  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
 30 32  1  0
 32 33  1  0
 29 34  1  0
 28 35  1  0
 27 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 37  1  0
 41 43  1  0
 40 44  1  0
 39 45  1  0
 38 46  1  0
 20 47  1  0
 12 48  1  0
  7 49  1  0
  6 50  1  0
  5 51  1  0
 51 52  1  0
 52  2  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23615

> <plate>
PLATE 003

> <well>
A8

> <supplier_cmpd_name>
Polyphyllin VI

> <ctcr_id>
12133

> <supplier_cmpd_id>
T6S2315

> <smiles>
CC1CCC2(C(C3(C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)O)C)OC1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Polyphyllin VI",55916-51-3,55916513,T6S2315}

> <pdid>
PD087855

> <targets>
{antibacterial,Apoptosis,Pyroptosis}

> <classes>
{Microbiology&Virology,Apoptosis,Immunology/Inflammation}

> <pubchem_cids>
{14776074}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 58 60  0  0  1  0            999 V2000
    3.8722  -11.2500    0.0000 C   0  0
    5.1745  -10.5056    0.0000 C   0  0
    5.1818   -9.0048    0.0000 C   0  0  1  0  0  0
    3.8849   -8.2511    0.0000 O   0  0
    3.8897   -6.7502    0.0000 C   0  0
    2.5928   -5.9965    0.0000 O   0  0
    5.1913   -6.0031    0.0000 C   0  0  2  0  0  0
    6.4882   -6.7568    0.0000 C   0  0
    5.1961   -4.5023    0.0000 C   0  0  1  0  0  0
    4.2323   -3.3518    0.0000 O   0  0
    2.7539   -3.6103    0.0000 C   0  0  1  0  0  0
    2.2359   -5.0181    0.0000 C   0  0
    0.7578   -5.2734    0.0000 C   0  0  1  0  0  0
   -0.7261   -5.4925    0.0000 C   0  0
    1.7332   -6.3871    0.0000 O   0  0
    1.2858   -7.8189    0.0000 C   0  0
   -0.2024   -4.1210    0.0000 C   0  0  1  0  0  0
   -1.6805   -4.3764    0.0000 O   0  0
    0.3155   -2.7133    0.0000 C   0  0  2  0  0  0
   -0.6447   -1.5609    0.0000 C   0  0
    1.7936   -2.4579    0.0000 O   0  0
    6.4977   -3.7551    0.0000 C   0  0  2  0  0  0
    7.7946   -4.5088    0.0000 C   0  0
    6.5025   -2.2543    0.0000 C   0  0  1  0  0  0
    5.2033   -1.5029    0.0000 O   0  0
    5.2036   -0.0021    0.0000 C   0  0  2  0  0  0
    6.5043    0.7452    0.0000 O   0  0
    6.5075    2.2452    0.0000 C   0  0  2  0  0  0
    7.8082    2.9923    0.0000 C   0  0
    5.2102    2.9980    0.0000 C   0  0
    3.9095    2.2509    0.0000 C   0  0  1  0  0  0
    3.9062    0.7509    0.0000 C   0  0  1  0  0  0
    2.6055    0.0038    0.0000 O   0  0
    2.6098    3.0015    0.0000 N   0  0
    1.3102    2.2525    0.0000 C   0  0
    2.6105    4.5015    0.0000 C   0  0
    7.8041   -1.5072    0.0000 C   0  0  2  0  0  0
    9.1224   -0.7916    0.0000 C   0  0
    6.4898   -0.7844    0.0000 O   0  0
    9.1010   -2.2609    0.0000 C   0  0
    9.0963   -3.7617    0.0000 C   0  0  1  0  0  0
   10.3932   -4.5154    0.0000 C   0  0
    7.7946   -4.5088    0.0000 C   0  0
    6.4955   -3.7574    0.0000 N   0  0
    7.4604   -2.6079    0.0000 O   0  0
    8.9385   -2.8678    0.0000 C   0  0
   10.4166   -2.6074    0.0000 O   0  0
   11.3818   -3.7566    0.0000 C   0  0
   12.8599   -3.4962    0.0000 C   0  0
   13.8251   -4.6455    0.0000 O   0  0
   15.3024   -4.3853    0.0000 C   0  0
    7.7899   -6.0097    0.0000 C   0  0  2  0  0  0
    9.0868   -6.7634    0.0000 C   0  0
    6.4882   -6.7568    0.0000 C   0  0  1  0  0  0
    5.1913   -6.0031    0.0000 O   0  0
    6.4835   -8.2576    0.0000 C   0  0  1  0  0  0
    6.4437   -9.7571    0.0000 C   0  0
    7.7667   -7.4809    0.0000 O   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  1
 11 10  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 13 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  6
 19 21  1  0
 21 11  1  0
  9 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  1
 26 25  1  1
 26 27  1  0
 27 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 26  1  0
 32 33  1  6
 31 34  1  1
 34 35  1  0
 34 36  1  0
 24 37  1  0
 37 38  1  1
 37 39  1  0
 37 40  1  0
 40 41  1  0
 41 42  1  1
 41 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 43 52  1  0
 52 53  1  6
 52 54  1  0
 54 55  1  6
 54 56  1  0
 56  3  1  0
 56 57  1  1
 56 58  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23616

> <plate>
PLATE 003

> <well>
A9

> <supplier_cmpd_name>
Roxithromycin

> <ctcr_id>
2115

> <supplier_cmpd_id>
T1151

> <smiles>
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)\C(=N/OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O

> <pd_targets>
{MLNR,ADRA1B,RPLJ}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Small molecule receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Monoamine receptor","M
otilin receptor","Adrenergic receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Motilin receptor",Adrenoceptors}

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

> <broad_targets>
{MLNR}

> <broad_moa>
{"bacterial 50S ribosomal subunit inhibitor"}

> <synonyms>
{RESTW85,roxithromycin,Rulide,Roxithromycine,Roxithromycinum,Roxitromicina,80214-83-1,80214831,"RU 965","RU 28965",UNII-21KOF230FA,UNII21KOF230FA,RU-965,RU965,Rulid,CHEBI:48935,21KOF230FA,RU-28965,RU2
8965,9-(O-((2-Methoxyethoxy)methyl)oxime)erythromycin,9(O((2Methoxyethoxy)methyl)oxime)erythromycin,"(9E)-erythromycin 9-(O-((2-methoxyet","(9E)erythromycin 9(O((2methoxyet",1503276,Prestw-854,ROXITHR
OMYCIN,Roxithromycin}

> <pdid>
PD001009

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{6915744}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 24 26  0  0  1  0            999 V2000
   10.8279    0.2172    0.0000 Cl  0  5
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    2.5987    1.5004    0.0000 C   0  0  2  0  0  0
    3.2934    2.6608    0.0000 C   0  0
    4.6008    2.7144    0.0000 N   0  0
    5.8279    1.6149    0.0000 C   0  0
    5.1150    0.3667    0.0000 C   0  0
    3.9905    1.5229    0.0000 C   0  0
    4.4442    3.2932    0.0000 C   0  0
    5.2075    4.1844    0.0000 C   0  0
    8.3279    0.2172    0.0000 H   0  3
  2  3  2  0
  3  4  1  0
  4  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  3  1  0
 14 15  2  0
 15  6  1  0
 15 10  1  0
 16  4  1  6
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
M  CHG  2   1  -1  24   1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23617

> <plate>
PLATE 003

> <well>
A10

> <supplier_cmpd_name>
Palonosetron hydrochloride

> <ctcr_id>
6382

> <supplier_cmpd_id>
T1156

> <smiles>
[Cl-].O=C1N(C[C@H]2CCCc3cccc1c23)[C@@H]4CN5CCC4CC5.[H+]

> <pd_targets>
{HTR3A,HTR3B,KCNH2,SCN5A,KCNE1,KCNQ1}

> <pathway_gtopdb>
{"Ion channel","Ligand-gated ion channel","Voltage-gated ion channel","5HT3 receptor","Potassium channels","Voltage-gated sodium channel","Voltage-gated potassium channel"}

> <pathway_chembl>
{"Ion channels","Ligand-gated ion channels","Voltage-gated ion channels","5-HT<sub>3</sub> receptors","Potassium channels","Voltage-gated sodium channels","Voltage-gated potassium channels"}

> <pathway_reactome>
{"Neuronal System","Muscle contraction","Developmental Biology","Transmission across Chemical Synapses","Cardiac conduction","Nervous system development","Neurotransmitter receptors and postsynaptic s
ignal transmission","Phase 3 - rapid repolarisation","Axon guidance","L1CAM interactions","Interaction between L1 and Ankyrins"}

> <broad_targets>
{HTR3A}

> <broad_moa>
{"serotonin receptor antagonist"}

> <synonyms>
{"Palonosetron hydrochloride",135729-62-3,135729623,Aloxi,"PALONOSETRON HCl",Onicit,"Palonosetron (Hydrochloride)",UNII-23310D4I19,UNII23310D4I19,RS-25259-197,RS25259197,"(3aS)-palonosetron hydrochlor
ide","(3aS)palonosetron hydrochloride",CHEBI:85157,"RS 25259-197","RS 25259197",23310D4I19,"Aloxi (TN)",DSSTox_CID_26610,DSSToxCID26610,DSSTox-CID-26610,"DSSTox CID 26610",DSSTox,T1156,SAM001246791,CP
D000469233}

> <pdid>
PD013065

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{6918303}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 37 40  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    0.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0  1  0  0  0
   -2.5981   -4.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0  2  0  0  0
   -3.8971    0.7500    0.0000 O   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0  1  0  0  0
   -6.2918   -4.0166    0.0000 C   0  0
   -5.6729   -5.3830    0.0000 C   0  0  2  0  0  0
   -4.1822   -5.2166    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0  2  0  0  0
   -3.0830   -4.3307    0.0000 C   0  0
   -6.4164   -6.6837    0.0000 O   0  0
   -7.9172   -6.6912    0.0000 C   0  0
   -8.6733   -5.3956    0.0000 C   0  0
   -8.6616   -7.9934    0.0000 O   0  0
   -7.7611   -3.7227    0.0000 C   0  0
   -8.7526   -4.8493    0.0000 C   0  0
  -10.2243   -4.5549    0.0000 C   0  0
  -11.2158   -5.6815    0.0000 C   0  0
  -12.6874   -5.3871    0.0000 C   0  0
  -13.6784   -6.5131    0.0000 C   0  0
  -13.1676   -3.9660    0.0000 C   0  0
   -8.2444   -2.3018    0.0000 C   0  0
   -7.2557   -1.1737    0.0000 O   0  0
   -9.7155   -2.0091    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9  2  1  0
  9 10  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14  7  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 18 17  1  6
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 12  1  0
 22 18  1  0
 22 23  1  6
 20 24  1  6
 24 25  1  0
 25 26  1  0
 25 27  2  0
 19 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  3
 32 33  1  0
 32 34  1  0
 28 35  1  0
 35 36  1  0
 35 37  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23618

> <plate>
PLATE 003

> <well>
A11

> <supplier_cmpd_name>
Fusidine

> <ctcr_id>
4893

> <supplier_cmpd_id>
T1160

> <smiles>
C[C@@H]1[C@H](O)CC[C@@]2(C)[C@H]1CC[C@@]3(C)C2[C@H](O)C[C@H]4\C([C@H](C[C@]34C)OC(C)=O)=C(\CCC=C(C)C)C(O)=O

> <pd_targets>
{ABCC2,SKA,ABCB11,ALB,FUSA,CAT,CAT3,TGR}

> <pathway_gtopdb>
{Transporter,Enzyme,"Secreted protein","Primary active transporter",Kinase,"ATP-binding cassette","ABCC subfamily","ABCB subfamily"}

> <pathway_chembl>
{Transporters,"ATP-binding cassette transporter family","ABCC subfamily","ABCB subfamily"}

> <pathway_reactome>
{Disease,Metabolism,"Disorders of transmembrane transporters","Metabolism of lipids","ABC transporter disorders","Metabolism of steroids","Defective ABCC2 causes DJS","Bile acid and bile salt metaboli
sm","Synthesis of bile acids and bile salts","Recycling of bile acids and salts","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial 30S ribosomal subunit inhibitor"}

> <synonyms>
{SR-05000001633,SR05000001633,Spectrum5_000746,Spectrum5000746,Spectrum5-000746,"Spectrum5 000746",BSPBio_002056,BSPBio002056,BSPBio-002056,"BSPBio 002056",SPECTRUM1500311,CHEMBL134350,"Fusidic Acid &
 IFN-.ALPHA.","Fusidic Acid & IFN.ALPHA.",SCHEMBL17131845,HMS500D19,HMS1920B05,HMS2091H07,Pharmakon1600-01500311,Pharmakon160001500311,CCG-38828,CCG38828,NSC757040,NSC-757040,SDCCGMLS-0066566.P001,SDC
CGMLS0066566.P001,IDI1_000077,IDI1000077,IDI1-000077,"IDI1 000077",T1160,1500311,Fusidine,"FUSIDIC ACID"}

> <pdid>
PD002323

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{3001077}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 14 15  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -4.8190    4.6599    0.0000 S   0  0
   -4.9546    1.9903    0.0000 S   0  0
   -3.9492    0.8772    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14  9  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23619

> <plate>
PLATE 003

> <well>
B2

> <supplier_cmpd_name>
Anethole trithione

> <ctcr_id>
974

> <supplier_cmpd_id>
T1285

> <smiles>
COc1ccc(cc1)C2=CC(=S)SS2

> <pd_targets>
{RORC,KMT2A,MEN1}

> <pathway_gtopdb>
{"Transcription factor","Epigenetic regulator","Nuclear receptor",Reader,"Nuclear hormone receptor subfamily 1",Bromodomain,"Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor sub
family 1 group F member 3"}

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

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX3","RUNX3 Regulates Immune Response and Cell Migration"}

> <broad_targets>
{}

> <broad_moa>
{"glutathione transferase stimulant"}

> <synonyms>
{RESTW122,"Anethole trithione",532-11-6,532116,anetholtrithion,"5-(4-Methoxyphenyl)-3H-1,2-dithiole-3-thione","5(4Methoxyphenyl)3H1,2dithiole3thione",Sulfarlem,Tiopropen,Trithioanethole,Felviten,Hepor
al,Mucinol,Sulfogal,Tiotrifar,"3H-1,2-Dithiole-3-thione, 5-(4-methoxyphenyl)-","3H1,2Dithiole3thione, 5(4methoxyphenyl)","Anethole (trithione)",T1285,Prestw-1223,Anethole-trithione}

> <pdid>
PD012017

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{2194}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 34 36  0  0  1  0            999 V2000
    8.9958    2.6232    0.0000 Cl  0  0
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    3.8976   -0.7553    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0  1  0  0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0031    0.0000 O   0  0
   -3.8976   -0.7554    0.0000 N   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 O   0  0
    2.5980    6.0000    0.0000 C   0  0
    2.5980    7.5000    0.0000 C   0  0
    1.2990    8.2500    0.0000 O   0  0
    3.8971    8.2500    0.0000 C   0  0
    5.1961    7.5000    0.0000 C   0  0
    5.1961    6.0000    0.0000 C   0  0
    6.4952    5.2501    0.0000 Cl  0  0
    3.8971    5.2500    0.0000 C   0  0
    3.8971    3.7500    0.0000 C   0  0  2  0  0  0
    3.8617    2.2505    0.0000 C   0  0
    5.1782    4.5303    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  5  3  1  6
  5  6  1  0
  6  7  1  1
  8  7  1  1
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
 12  6  1  0
 12 13  1  6
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  3
 17  5  1  0
 17 18  1  0
 16 19  1  0
 19 20  2  0
 19 21  1  0
  9 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 24  1  0
 31 32  1  0
 32  8  1  0
 32 33  1  6
 32 34  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23620

> <plate>
PLATE 003

> <well>
B3

> <supplier_cmpd_name>
Chlortetracycline hydrochloride

> <ctcr_id>
4914

> <supplier_cmpd_id>
T1304

> <smiles>
Cl.CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N)C(=O)c4c(O)ccc(Cl)c4[C@@]3(C)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Chlortetracycline HCl","Chlortetracycline hydrochloride",64-72-2,64722,"7-Chlorotetracycline hydrochloride","7Chlorotetracycline hydrochloride",MFCD00082440,C22H23ClN2O8.HCl,Prestwick_60,Prestwick60
,Prestwick-60,"Prestwick 60",CHEMBL1537344,"Chlortetracycline hydrochloride,(S)",s4156,AKOS015951221,CCG-269812,CCG269812,K043,J10007,C,T1304,NSC13252,1500186,Prestw-145,"NSC 13252","CHLORTETRACYCLINE
 HYDROCHLORIDE",CLTC}

> <pdid>
PD009058

> <targets>
{}

> <classes>
{antiamebic,"Ca chelator","hepatotoxic; inhibits protein synthesis",antibacterial}

> <pubchem_cids>
{54684459}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 22 25  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    4.5914    0.4163    0.0000 C   0  0
    5.8987    0.4725    0.0000 C   0  0
    7.1279   -0.6247    0.0000 C   0  0
    6.4175   -1.8742    0.0000 C   0  0
    5.2907   -0.7203    0.0000 N   0  0
    5.7410    1.0509    0.0000 C   0  0
    6.5025    1.9437    0.0000 C   0  0
    7.3530    3.1657    0.0000 C   0  0
    6.7141    4.5228    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  1  0
 11 12  2  0
  2 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 13  1  0
 22 17  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23621

> <plate>
PLATE 003

> <well>
B4

> <supplier_cmpd_name>
Cinchonidine

> <ctcr_id>
2965

> <supplier_cmpd_id>
T1317

> <smiles>
OC(C1CC2CCN1CC2C=C)c3ccnc4ccccc34

> <pd_targets>
{AMPC,MAPT,CYP3A4,CYP2D6}

> <pathway_gtopdb>
{Enzyme,Hydrolase,"Other cytosolic protein","Cytochrome P450","Cytochrome P450 family 3","Cytochrome P450 family 2","Cytochrome P450 family 3A","Cytochrome P450 family 2D","Cytochrome P450 3A4","Cytoc
hrome P450 2D6"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP3 family","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{"Neuronal System",Metabolism,"Transmission across Chemical Synapses","Metabolism of lipids","Biological oxidations","Neurotransmitter receptors and postsynaptic signal transmission","Biosynthesis of 
specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arran
ged by substrate type","Post NMDA receptor activation events","Biosynthesis of maresins",Xenobiotics,"Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-like SPMs","CYP2E1 reactions"}

> <broad_targets>
{CYP2D6}

> <broad_moa>
{"P glycoprotein inhibitor"}

> <synonyms>
{CINCHONIDINE,cinchonine,Cinchovatine,485-71-2,485712,alpha-Quinidine,alphaQuinidine,118-10-5,118105,Cinchonan-9-ol,Cinchonan9ol,GNF-PF-5411,GNFPF5411,MLS002637808,NSC5364,.alpha.-Quinidine,.alpha.Qui
nidine,alpha-(5-Vinyl-2-quinuclidinyl)-4-quinolinemethanol,alpha(5Vinyl2quinuclidinyl)4quinolinemethanol,(5-ethenyl-1-azabicyclo(2.2.2)octan-2-yl)-quinolin-4-ylmetha,(5ethenyl1azabicyclo(2.2.2)octan2y
l)quinolin4ylmetha,S2282,Cinchonidine}

> <pdid>
PD001557

> <targets>
{Others,Parasite,Serotonin Transporter}

> <classes>
{Others,Anti-infection,Neuronal Signaling}

> <pubchem_cids>
{2757}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 21 21  0  0  0  0            999 V2000
    9.0769  -12.7722    0.0000 C   0  0
    7.7794  -12.0195    0.0000 C   0  0
    7.7815  -10.5187    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0031    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21 13  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23622

> <plate>
PLATE 003

> <well>
B5

> <supplier_cmpd_name>
Nonivamide

> <ctcr_id>
3619

> <supplier_cmpd_id>
T1321

> <smiles>
CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1

> <pd_targets>
{HPGD,TRPV1,TRPV2,TRPV4,FTL,CYP2D6,BLM,CYP3A4,CYP2C9,ALOX15,CHRM1,CYP2C19,NFO,ALDH1A1,PMP22,CYP1A2}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Unclassified protein","Membrane receptor","Voltage-gated ion channel","Cytochrome P450",Oxidoreductase,"Family A G protein-coupled receptor",Hydrolase,"Transient receptor potent
ial channel","Cytochrome P450 family 2","Cytochrome P450 family 3","Small molecule receptor (family A GPCR)","Cytochrome P450 family 1","Cytochrome P450 family 2D","Cytochrome P450 family 3A","Cytochr
ome P450 family 2C","Monoamine receptor","Cytochrome P450 family 1A","Cytochrome P450 2D6","Cytochrome P450 3A4","Cytochrome P450 2C9","Acetylcholine receptor","Cytochrome P450 2C19","Cytochrome P450 
1A1"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Eicosanoid turnover","Cytochrome P450","G protein-coupled receptors","Voltage-gated ion channels","Prostaglandin synthases","CYP2 family: drug metabolising subset","
CYP3 family",Lipoxygenases,"Acetylcholine receptors (muscarinic)","CYP1 family","Transient Receptor Potential channels"}

> <pathway_reactome>
{Metabolism,"Vesicle-mediated transport","DNA Repair","Signal Transduction","Developmental Biology","Transport of small molecules","Metabolism of lipids","Membrane Trafficking","Biological oxidations"
,"DNA Double-Strand Break Repair","Signaling by GPCR","Nervous system development","Ion channel transport","Biosynthesis of specialized proresolving mediators (SPMs)","trans-Golgi Network Vesicle Budd
ing","Phase I - Functionalization of compounds","Homology Directed Repair","GPCR ligand binding","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Stimuli-sensing channels","Biosynthes
is of DHA-derived SPMs","Golgi Associated Vesicle Biogenesis","Cytochrome P450 - arranged by substrate type","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Biosynthesis
 of DPA-derived SPMs","Class A/1 (Rhodopsin-like receptors)","Ethanol oxidation","TRP channels","Biosynthesis of D-series resolvins",Xenobiotics,"HDR through Homologous Recombination (HRR)","Biosynthe
sis of maresins","Biosynthesis of DPAn-3 SPMs","Amine ligand-binding receptors","CYP2E1 reactions","Homologous DNA Pairing and Strand Exchange","Biosynthesis of maresin-like SPMs","Biosynthesis of DPA
n-3-derived protectins and resolvins","Muscarinic acetylcholine receptors","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Presynaptic phase of homologous DNA pairing and strand ex
change"}

> <broad_targets>
{TRPV1}

> <broad_moa>
{"TRPV agonist"}

> <synonyms>
{NONIVAMIDE,N-Vanillylnonanamide,NVanillylnonanamide,2444-46-4,2444464,Pseudocapsaicin,"Pelargonic acid vanillylamide",N-Vanillylnonamide,NVanillylnonamide,N-Vanillylpelargonamide,NVanillylpelargonami
de,N-(4-Hydroxy-3-methoxybenzyl)nonanamide,N(4Hydroxy3methoxybenzyl)nonanamide,"Nonanoic acid vanillylamide","N-Nonanoyl vanillylamide","NNonanoyl vanillylamide",T1321,2300192,Nonivamide,DESMETHYLDIHY
DROCAPSAICIN}

> <pdid>
PD000165

> <targets>
{}

> <classes>
{"analgesic (topical)","depletes Substance P"}

> <pubchem_cids>
{2998}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 21 24  0  0  1  0            999 V2000
    1.8305   -5.4177    0.0000 C   0  0
    2.5846   -4.1210    0.0000 O   0  0
    1.8400   -2.8200    0.0000 C   0  0  1  0  0  0
    0.1500   -2.8200    0.0000 O   0  0
   -0.6900   -1.3600    0.0000 C   0  0  2  0  0  0
   -1.9100   -1.3600    0.0000 O   0  0
   -2.7600   -0.5000    0.0000 C   0  0  1  0  0  0
   -1.3725    0.0700    0.0000 C   0  0
   -2.7600    0.7100    0.0000 C   0  0
   -1.9100    1.5700    0.0000 C   0  0
   -0.6900    1.5700    0.0000 C   0  0  1  0  0  0
    0.1500    3.0300    0.0000 C   0  0  2  0  0  0
   -0.6010    4.3285    0.0000 C   0  0
    1.8400    3.0300    0.0000 C   0  0
    2.6900    1.5700    0.0000 C   0  0
    1.8400    0.1000    0.0000 C   0  0  1  0  0  0
    2.6900   -1.3600    0.0000 C   0  0  1  0  0  0
    4.1900   -1.3600    0.0000 C   0  0
    0.1500    0.1000    0.0000 C   0  0  1  0  0  0
   -1.1700    0.6900    0.0000 O   0  0
   -2.1000    0.1500    0.0000 O   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 11 10  1  1
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  0
 16 15  1  1
 16 17  1  0
 17  3  1  0
 17 18  1  1
 16 19  1  0
 19  5  1  0
 19 11  1  0
 19 20  1  6
 20 21  1  0
 21  7  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23623

> <plate>
PLATE 003

> <well>
B6

> <supplier_cmpd_name>
Artemether

> <ctcr_id>
6678

> <supplier_cmpd_id>
T1323

> <smiles>
CO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3

> <pd_targets>
{LMNA}

> <pathway_gtopdb>
{"Other nuclear protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ATP1A1}

> <broad_moa>
{"antimalarial agent"}

> <synonyms>
{Artemether,beta-Artemether,betaArtemether,71963-77-4,71963774,"Dihydroartemisinin methyl ether","Artemisininelactol methyl ether",Methyl-dihydroartemisinine,Methyldihydroartemisinine,Artemetherum,Art
emetero,"beta-Dihydroartemisinin methyl ether","betaDihydroartemisinin methyl ether","SM 224",Artemetheri,CHEBI:195280,Artenam,Arte,T1323,SAM001246799,CPD000469218}

> <pdid>
PD000643

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{68911}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 24 27  0  0  1  0            999 V2000
    7.1053    4.1554    0.0000 C   0  0
    7.7034    2.7798    0.0000 C   0  0
    6.8176    1.5814    0.0000 C   0  0  1  0  0  0
    5.5330    0.9519    0.0000 C   0  0
    5.3289   -0.3406    0.0000 N   0  0
    6.2796   -1.6862    0.0000 C   0  0
    7.6017   -1.1221    0.0000 C   0  0
    6.5829    0.1283    0.0000 C   0  0
    4.7721   -0.1182    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0  2  0  0  0
    2.6003   -1.4977    0.0000 C   0  0  1  0  0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 O   0  0
    0.0042   -5.9990    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  8  9  1  0
 10  9  1  1
 10  5  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  2  0
 24 13  1  0
 24 17  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23624

> <plate>
PLATE 003

> <well>
B7

> <supplier_cmpd_name>
Hydroquinidine

> <ctcr_id>
903

> <supplier_cmpd_id>
T1334

> <smiles>
CC[C@H]1CN2CCC1C[C@@H]2[C@@H](O)c3ccnc4ccc(OC)cc34

> <pd_targets>
{CYP2D6}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450","Cytochrome P450 family 2","Cytochrome P450 family 2D","Cytochrome P450 2D6"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Cytochrome P450 - arranged by substrate type",Xenobiotics,"CYP2E1 reactions"}

> <broad_targets>
{}

> <broad_moa>
{antiarrhythmic}

> <synonyms>
{hydroquinidine,Dihydroquinidine,CHEBI:5792,1435-55-8,1435558,"Hydroquinidine (DCF)",Spectrum_000063,Spectrum000063,Spectrum-000063,"Spectrum 000063",Spectrum2_001339,Spectrum2001339,Spectrum2-001339,
"Spectrum2 001339",Spectrum3_000277,Spectrum3000277,Spectrum3-000277,"Spectrum3 000277",Spectrum4_000801,Spectrum4000801,Spectrum4-000801,"Spectrum4 000801",Spectrum5_001439,Spectrum5001439,Spectrum5-
001439,"Spectrum5 001439",BSPBio_001754,BSPBio001754,BSPBio-001754,"BSPBio 001754",KBioGR_001281,KBioGR001281,KBioGR-001281,"KBioGR 001281",KBioSS_000463,KBioSS000463,KBioSS-000463,"KBioSS 000463",Div
K1c_000424,DivK1c000424,DivK1c-000424,"DivK1c 000424",SPECTRUM1500657,SPBio_00,SPBio00,SPBio-00,"SPBio 00",T1334,1500657,Hydroquinidine,HYDROQUINIDINE}

> <pdid>
PD001652

> <targets>
{Others}

> <classes>
{antimalarial,antiarrhythmic,Others}

> <pubchem_cids>
{442912}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 32 33  0  0  1  0            999 V2000
    7.7157   -4.1245    0.0000 Na  0  3
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 C   0  0  1  0  0  0
    1.3070   -5.2502    0.0000 C   0  0  1  0  0  0
    2.6078   -5.9988    0.0000 C   0  0  1  0  0  0
    2.6109   -7.4996    0.0000 C   0  0
    3.9117   -8.2481    0.0000 O   0  0
    3.9148   -9.7490    0.0000 P   0  0
    5.2149  -10.4971    0.0000 O   0  0
    2.6171  -10.5012    0.0000 O   0  5
    3.9172  -11.2490    0.0000 O   0  0
    3.9056   -5.2465    0.0000 O   0  0
    0.0093   -6.0025    0.0000 O   0  0
    2.6016   -2.9971    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 O   0  0
    3.8971    0.7500    0.0000 N   0  0
    3.8971   -0.7500    0.0000 C   0  0
    5.1962   -1.5000    0.0000 O   0  0
    2.5981   -1.5000    0.0000 N   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
 11 18  1  6
 10 19  1  1
  9 20  1  6
  6 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25  5  1  0
 22 26  1  0
  3 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32  2  2  0
M  CHG  2   1   1  16  -1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23625

> <plate>
PLATE 003

> <well>
B8

> <supplier_cmpd_name>
Flavin mononucleotide

> <ctcr_id>
11017

> <supplier_cmpd_id>
T1331

> <smiles>
[Na+].c12c(nc3c(n1C[C@@H]([C@@H]([C@@H](COP(=O)([O-])O)O)O)O)cc(c(C)c3)C)c(=O)[nH]c(=O)n2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"riboflavin sodium phosphate",130-40-5,130405,"Riboflavin 5'-phosphate sodium","Riboflavin 5'phosphate sodium","RIBOFLAVIN PHOSPHATE SODIUM",FMN-Na,FMNNa,"RIBOFLAVIN 5-PHOSPHATE SODIUM","RIBOFLAVIN 5
PHOSPHATE SODIUM","Riboflavin (phosphate sodium)","Riboflavin-5'-phosphate sodium","Riboflavin5'phosphate sodium",UNII-957E53WV42,UNII957E53WV42,957E53WV4,T1331,"Flavin mononucleotide"}

> <pdid>

> <targets>
{VB2}

> <classes>
{Metabolism}

> <pubchem_cids>
{23666409}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 10 11  0  0  0  0            999 V2000
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10  1  1  0
 10  4  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23626

> <plate>
PLATE 003

> <well>
B9

> <supplier_cmpd_name>
6-Hydroxypurine

> <ctcr_id>
13285

> <supplier_cmpd_id>
T1362

> <smiles>
n1c[nH]c2nc[nH]c(=O)c12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HYDROXYPURIN,hypoxanthine,68-94-0,68940,6-Hydroxypurine,6Hydroxypurine,9H-Purin-6-ol,9HPurin6ol,Sarkin,6-Oxopurine,6Oxopurine,"1,7-Dihydro-6H-purin-6-one","1,7Dihydro6Hpurin6one",Purin-6(1H)-one,Puri
n6(1H)one,Sarcine,Sarkine,7H-Purin-6-ol,7HPurin6ol,Purin-6-ol,Purin6ol,"Hypoxanthine enol",6(1H)-Purinone,6(1H)Purinone,3H-Purin-6-ol,3HPurin6ol,9H-Purin-6(1H)-one,9HPurin6(1H)one,6H-Purin-6-one,6HPur
in6one,T1362}

> <pdid>

> <targets>
{"Purine nucleoside phosphorylase"}

> <classes>
{Others}

> <pubchem_cids>
{135398638}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12  5  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23627

> <plate>
PLATE 003

> <well>
B10

> <supplier_cmpd_name>
Methyl protocatechuate

> <ctcr_id>
11400

> <supplier_cmpd_id>
T1368

> <smiles>
COC(=O)c1cc(O)c(O)cc1

> <pd_targets>
{XDH,CA9,CA12,CA2,CA7,CA1,CA14}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase,Lyase}

> <pathway_chembl>
{Enzymes,"1.-.-.- Oxidoreductases","Carbonic anhydrases"}

> <pathway_reactome>
{Metabolism,"Cellular responses to external stimuli","Transport of small molecules","Immune System","Metabolism of nucleotides","Cellular responses to stress","Reversible hydration of carbon dioxide",
"O2/CO2 exchange in erythrocytes","Cytokine Signaling in Immune system","Nucleobase catabolism","Cellular response to hypoxia","Erythrocytes take up carbon dioxide and release oxygen","Signaling by In
terleukins","Purine catabolism","Regulation of gene expression by Hypoxia-inducible Factor","Interleukin-12 family signaling","Interleukin-12 signaling","Gene and protein expression by JAK-STAT signal
ing after Interleukin-12 stimulation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Methyl 3,4-dihydroxybenzoate","Methyl 3,4dihydroxybenzoate",2150-43-8,2150438,"Methyl protocatechuate","3,4-Dihydroxybenzoic acid methyl ester","3,4Dihydroxybenzoic acid methyl ester","Protocatechui
c Acid Methyl Ester","Protocatechuic acid, methyl ester","Benzoic acid, 3,4-dihydroxy-, methyl ester","Benzoic acid, 3,4dihydroxy, methyl ester",MFCD000,T1368}

> <pdid>
PD055619

> <targets>
{Antioxidant}

> <classes>
{oxidation-reduction}

> <pubchem_cids>
{287064}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 27 26  0  0  1  0            999 V2000
   12.7052    2.4566    0.0000 O   0  0
   10.2052    2.4566    0.0000 O   0  0
    7.7052    2.4566    0.0000 O   0  0
    0.1194   -2.3933    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    2.2393   -0.8534    0.0000 C   0  0
    1.2135    0.3943    0.0000 S   0  0
    0.0000    1.2760    0.0000 C   0  0  2  0  0  0
   -0.8796    2.4866    0.0000 C   0  0  2  0  0  0
   -0.6422    3.9624    0.0000 N   0  0
    0.7599    4.4978    0.0000 C   0  0
    1.9236    3.5514    0.0000 O   0  0
    0.9982    5.9795    0.0000 C   0  0  2  0  0  0
   -0.1656    6.9259    0.0000 N   0  0
    2.4003    6.5149    0.0000 C   0  0
    2.6407    7.9956    0.0000 C   0  0
    4.0431    8.5278    0.0000 C   0  0
    5.2052    7.5794    0.0000 C   0  0
    4.9649    6.0988    0.0000 C   0  0
    3.5625    5.5665    0.0000 C   0  0
   -2.0931    1.6049    0.0000 C   0  0
   -3.5746    1.8395    0.0000 O   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
   -1.6332   -2.2426    0.0000 C   0  0
   -1.0255   -3.6140    0.0000 O   0  0
   -3.1247   -2.0836    0.0000 O   0  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  1
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
  9 21  1  0
 21 22  2  0
 21 23  1  0
 23  8  1  0
 23 24  1  0
 24  5  1  0
 24 25  1  6
 25 26  1  0
 25 27  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23628

> <plate>
PLATE 003

> <well>
B11

> <supplier_cmpd_name>
Ampicillin

> <ctcr_id>
4216

> <supplier_cmpd_id>
T0814L

> <smiles>
O.O.O.CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(O)=O

> <pd_targets>
{LMNA,KDM4E,TSHR,TDP1,RECQL,POLB,TEK,HPGD,AMPC,HSD17B10,ALD,GLA,BLM,CYP3A4,SLC15A2,DACA,DACB,DACC,FTSI,MRCA,MRCB,MRDA,PBP2A,PBP1B,PBP3,PBPA,PENA}

> <pathway_gtopdb>
{"Other nuclear protein","Epigenetic regulator","Membrane receptor",Enzyme,Transporter,"Unclassified protein",Eraser,"Family A G protein-coupled receptor",Hydrolase,Protease,Kinase,Oxidoreductase,"Cyt
ochrome P450","Electrochemical transporter","Lysine demethylase","Peptide receptor (family A GPCR)","Cysteine protease","Protein Kinase","Cytochrome P450 family 3","SLC superfamily of solute carriers"
,"Serine protease","Jumonji domain-containing","Glycohormone receptor","Cysteine protease CA clan","TK protein kinase group","Cytochrome P450 family 3A","SLC15 family of peptide transporters","Serine 
protease SE clan","Cysteine protease C1A family","Tyrosine protein kinase Tie family","Cytochrome P450 3A4","Serine protease S11 family"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Chromatin modifying enzymes","G protein-coupled receptors","Catalytic receptors","Eicosanoid turnover","Cytochrome P450","SLC superfamily of solute carriers","1.14.11.
- Histone demethylases","Glycoprotein hormone receptors","Receptor kinases","Prostaglandin synthases","CYP3 family","SLC15 family of peptide transporters","TK: Tyrosine kinase","Receptor tyrosine kina
ses (RTKs)","Type XII RTKs: TIE family of angiopoietin receptors"}

> <pathway_reactome>
{"Cell Cycle",Disease,"DNA Repair","Signal Transduction",Metabolism,"Transport of small molecules",Mitotic,"Infectious disease","DNA Double-Strand Break Repair","Base Excision Repair","MAPK family sig
naling cascades","Metabolism of lipids","Metabolism of amino acids and derivatives","SLC-mediated transmembrane transport","M Phase","Leishmania infection","Nonhomologous End-Joining (NHEJ)","Resoluti
on of Abasic Sites (AP sites)","MAPK1/MAPK3 signaling","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain amino acid catabolism","Sphingolipid metabolism","Homology Directed R
epair","Transport of inorganic cations/anions and amino acids/oligopeptides","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","Resolution of AP sites via the multiple-nucleot
ide patch replacement pathway","RAF/MAP kinase cascade","Biosynthesis of DHA-derived SPMs","Glycosphingolipid metabolism","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)",
"Proton/oligopeptide cotransporters","Mitotic Anaphase","Anti-inflammatory response favouring Leishmania parasite infection","PCNA-Dependent Long Patch Base Excision Repair","Biosynthesis of D-series 
resolvins","HDR through Homologous Recombination (HRR)","Biosynthesis of maresins","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Homologous DNA Pairing 
and Strand Exchange","Biosynthesis of maresin-like SPMs","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial cell wall synthesis inhibitor"}

> <synonyms>
{615-347-9,6153479,7177-48-2,7177482,"Ampicillin trihydrate","Aminobenzylpenicillin trihydrate",UNII-HXQ6A1N7R6,UNIIHXQ6A1N7R6,HXQ6A1N7R6,CHEBI:31209,Amperil,Ampinova,Trafarbiot,Amcap,Cymbi,"AMPICILLI
N/AMPICILLIN TRIHYDRATE","Ampicillin 3-wasser","Ampicillin 3wasser",NCI-C56086,NCIC56086,C16H2,T0814,T0814L,Prestw-114,"Ampicillin Trihydrate",Ampicillin}

> <pdid>
PD010040

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{23565}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    3.7332   -0.7121    0.0000 N   0  0
    3.1255   -2.0835    0.0000 C   0  0
    4.0097   -3.2952    0.0000 O   0  0
    1.6332   -2.2426    0.0000 N   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 N   0  0
    0.0000    1.2760    0.0000 C   0  0
    0.0000    2.7760    0.0000 O   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6317   -2.2458    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23629

> <plate>
PLATE 003

> <well>
C2

> <supplier_cmpd_name>
Allantoin

> <ctcr_id>
2913

> <supplier_cmpd_id>
T0925

> <smiles>
NC(=O)NC1NC(=O)NC1=O

> <pd_targets>
{RGS12,TSHR}

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

> <pathway_chembl>
{"Other protein targets",Receptors,"Regulators of G protein Signaling (RGS) proteins","G protein-coupled receptors","R12 family","Glycoprotein hormone receptors"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Signaling by GPCR","Infectious disease","GPCR downstream signalling","Leishmania infection","G alpha (i) signalling events","Leishmania parasite growth and survival","A
nti-inflammatory response favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{}

> <broad_moa>
{cosmetic}

> <synonyms>
{HMS1921I10,HMS2092K16,allantoin,97-59-6,97596,5-Ureidohydantoin,5Ureidohydantoin,Glyoxyldiureide,"1-(2,5-dioxoimidazolidin-4-yl)urea","1(2,5dioxoimidazolidin4yl)urea",Glyoxyldiureid,Allantol,Cordiani
ne,Sebical,Alantan,AVC/Dienestrolcream,"Urea, (2,5-dioxo-4-imidazolidinyl)-","Urea, (2,5dioxo4imidazolidinyl)","Hydantoin, 5-ureido-","Hydantoin, 5ureido",(,T0925,NSC7606,1500801,Prestw-2,"NSC 7606",A
llantoin,ALLANTOIN}

> <pdid>
PD001580

> <targets>
{Endogenous Metabolite,Imidazoline Receptor}

> <classes>
{wound healing agent,GPCR/G Protein,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{204}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 21 24  0  0  1  0            999 V2000
    2.5981    0.0000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2990   -3.7500    0.0000 C   0  0
    2.5981   -3.0000    0.0000 C   0  0  2  0  0  0
    2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
    3.8971   -0.7500    0.0000 C   0  0
    5.1962   -1.5000    0.0000 C   0  0
    5.1962   -3.0000    0.0000 C   0  0  1  0  0  0
    6.5611   -2.3779    0.0000 C   0  0
    3.8971   -3.7500    0.0000 C   0  0  1  0  0  0
    4.2297   -5.2071    0.0000 C   0  0
    5.7224   -5.3544    0.0000 C   0  0
    6.3238   -3.9802    0.0000 C   0  0
    7.7872   -3.6508    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  5  7  1  0
  8  7  1  1
  8  2  1  0
  8  9  1  0
  9 10  1  0
 11 10  1  6
 11 12  1  0
 12  2  1  0
 12 13  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 11  1  0
 17 18  1  1
 18 19  1  0
 19 20  1  0
 20 15  1  0
 20 21  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23630

> <plate>
PLATE 003

> <well>
C3

> <supplier_cmpd_name>
Epiandrosterone

> <ctcr_id>
4082

> <supplier_cmpd_id>
T2195

> <smiles>
C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=O

> <pd_targets>
{AMPC,SHBG,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,SERPINA6,HSD17B3,GPBAR1,G6PD,KMT2A,MEN1,CYP3A4,AR,SLCO1A1}

> <pathway_gtopdb>
{Enzyme,"Secreted protein","Ion channel","Membrane receptor",Hydrolase,"Ligand-gated ion channel",Oxidoreductase,"Family A G protein-coupled receptor","GABA-A receptor","Small molecule receptor (famil
y A GPCR)","Lipid-like ligand receptor (family A GPCR)","Steroid-like ligand receptor","Epigenetic regulator","Other cytosolic protein",Reader,"Cytochrome P450",Bromodomain,"Cytochrome P450 family 3",
"Cytochrome P450 family 3A","Cytochrome P450 3A4","Transcription factor",Transporter,"Nuclear receptor","Electrochemical transporter","Nuclear hormone receptor subfamily 3","SLC superfamily of solute 
carriers","Nuclear hormone receptor subfamily 3 group C","SLC21/SLCO family of organic anion transporting polypeptides","Nuclear hormone receptor subfamily 3 group C member 4"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Bile acid receptor",Enzymes,"Cytochrome P450","CYP3 family","Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{Metabolism,Disease,"Metabolism of lipids","Infectious disease","Metabolism of steroids","Fatty acid metabolism","Leishmania infection","Metabolism of steroid hormones","Fatty acyl-CoA biosynthesis","
Leishmania parasite growth and survival","Glucocorticoid biosynthesis","Synthesis of very long-chain fatty acyl-CoAs","Anti-inflammatory response favouring Leishmania parasite infection","ADORA2B medi
ated anti-inflammatory cytokines production","Gene expression (Transcription)","RNA Polymerase II Transcription","Biosynthesis of specialized proresolving mediators (SPMs)","Generic Transcription Path
way","Biosynthesis of DHA-derived SPMs","Transcriptional Regulation by TP53","Biosynthesis of maresins","TP53 Regulates Metabolic Genes","Biosynthesis of maresin-like SPMs","Transcriptional regulation
 by RUNX2","RUNX2 regulates bone development","RUNX2 regulates osteoblast differentiation"}

> <broad_targets>
{HSD17B11,IGHG2,SULT2A1}

> <broad_moa>
{}

> <synonyms>
{EPIANDROSTERONE,481-29-8,481298,trans-Androsterone,transAndrosterone,Isoandrosterone,3Beta-hydroxy-5alpha-androstan-17-one,3Betahydroxy5alphaandrostan17one,3beta-Hydroxyetioallocholan-17-one,3betaHyd
roxyetioallocholan17one,epi-andosterone,epiandosterone,"(3beta,5alpha)-3-hydroxyandrostan-17-one","(3beta,5alpha)3hydroxyandrostan17one",5alpha-Androstan-3beta-ol-17-one,5alphaAndrostan3betaol17one,An
drostan-17-,Androstan17,Prestw-440,Epiandrosterone}

> <pdid>
PD000303

> <targets>
{Androgen Receptor,Endogenous Metabolite}

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

> <pubchem_cids>
{441302}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 27 30  0  0  1  0            999 V2000
   -0.2823   -5.5001    0.0000 C   0  0
   -0.7300   -4.0685    0.0000 C   0  0  2  0  0  0
   -2.1946   -3.7406    0.0000 C   0  0
   -3.2115   -4.8444    0.0000 C   0  0
   -4.6761   -4.5166    0.0000 C   0  0
   -5.1237   -3.0850    0.0000 O   0  0
   -5.6924   -5.6198    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0  2  0  0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0  2  0  0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  2  8  1  0
  8  9  1  6
  9 10  1  0
 11 10  1  6
 11 12  1  0
 12 13  1  1
 13 14  1  0
 15 14  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 15  1  0
 21 22  1  6
 21 23  1  0
 23 12  1  0
 23 24  1  6
 24 25  1  0
 25 26  1  0
 26  8  1  0
 26 11  1  0
 26 27  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23631

> <plate>
PLATE 003

> <well>
C4

> <supplier_cmpd_name>
Lithocholic acid

> <ctcr_id>
2742

> <supplier_cmpd_id>
T2202

> <smiles>
C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <pd_targets>
{CASP7,EPHA2,HSD17B10,TSHR,GROES,GROL,MAPT,BLM,PTPN1,VDR,ST3GAL1,CTDSP1,MDM4,TP53,TDP1,MAPK1,NR1I2,FFP,CYP3A4,GPBAR1,NR1H4,HIF1A,ALD,PTPN2,HSPD1,HSPE1,AKR1B1,AKR1B10}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Unclassified protein","Other cytosolic protein","Transcription factor",Protease,Kinase,Oxidoreductase,"Family A G protein-coupled receptor",Phosphatase,"Nuclear receptor",
Transferase,Hydrolase,"Cytochrome P450","Cysteine protease","Protein Kinase","Peptide receptor (family A GPCR)","Protein Phosphatase","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3",
"Small molecule receptor (family A GPCR)","Cysteine protease CD clan","TK protein kinase group","Glycohormone receptor","Tyrosine protein phosphatase","Nuclear hormone receptor subfamily 1 group I","S
erine/threonine protein phosphatase","CMGC protein kinase group","Cytochrome P450 family 3A","Lipid-like ligand receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group H","Cysteine prote
ase C14 family","Tyrosine protein kinase Eph family","Nuclear hormone receptor subfamily 1 group I member 1","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 1 group I member 2","
Cytochrome P450 3A4","Steroid-like ligand receptor","Nuclear hormone receptor subfamily 1 group H member 4","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Peptidases and proteinases","Catalytic receptors","G protein-coupled receptors",Phosphatases,"Nuclear hormone receptors","Kinases (EC 2.7.x.x)","Cytochrome P450","CD: Cysteine (C) 
Peptidases","Receptor kinases","Glycoprotein hormone receptors","Protein tyrosine phosphatases non-receptor type (PTPN)","1I. Vitamin D receptor-like receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK f
amilies","CYP3 family","Bile acid receptor","1H. Liver X receptor-like receptors","C14: Caspase","TK: Tyrosine kinase","Mitogen-activated protein kinases (MAP kinases)","Receptor tyrosine kinases (RTK
s)","ERK subfamily","Type XIII RTKs: Ephrin receptor family","1.-.-.- Oxidoreductases"}

> <pathway_reactome>
{"Programmed Cell Death","Developmental Biology",Metabolism,Disease,"Neuronal System","DNA Repair","Gene expression (Transcription)","Metabolism of proteins","Immune System","Cellular responses to ext
ernal stimuli",Apoptosis,"Nervous system development","Metabolism of amino acids and derivatives","Infectious disease","Transmission across Chemical Synapses","DNA Double-Strand Break Repair","RNA Pol
ymerase II Transcription","Post-translational protein modification","Innate Immune System","Metabolism of lipids","Cellular responses to stress","Cytokine Signaling in Immune system","Intrinsic Pathwa
y for Apoptosis","Axon guidance","Branched-chain amino acid catabolism","Leishmania infection","Neurotransmitter receptors and postsynaptic signal transmission","Homology Directed Repair","Generic Tra
nscription Pathway",SUMOylation,"SARS-CoV Infections","Nonhomologous End-Joining (NHEJ)","Toll-like Receptor Cascades","Biosynthesis of specialized proresolving mediators (SPMs)","Metabolism of steroi
ds","Cellular response to hypoxia","Interferon Signaling","Apoptotic factor-mediated response","EPH-Ephrin signaling","Leishmania parasite growth and survival","Activation of NMDA receptors and postsy
naptic events","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Transcriptional Regulation by MECP2","SUMO E3 ligases SUMOylate target proteins","SARS-CoV-1 Infection","T
oll Like Receptor 5 (TLR5) Cascade","Biosynthesis of DHA-derived SPMs","Bile acid and bile salt metabolism","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Interferon gamma
 signaling","Cytochrome c-mediated apoptotic response","EPHA-mediated growth cone collapse","Anti-inflammatory response favouring Leishmania parasite infection","Post NMDA receptor activation events",
"HDR through Homologous Recombination (HRR)","MECP2 regulates neuronal receptors and channels","SUMOylation of intracellular receptors","Translation of structural proteins","MyD88 cascade initiated on
 plasma membrane","Biosynthesis of maresins","Synthesis of bile acids and bile salts","Regulation of IFNG signaling","Activation of caspases through apoptosome-mediated cleavage","ADORA2B mediated ant
i-inflammatory cytokines production","Activation of AMPK downstream of NMDARs","Homologous DNA Pairing and Strand Exchange","Maturation of protein 3a","MAP kinase activation","Biosynthesis of maresin-
like SPMs","Synthesis of bile acids and bile salts via 27-hydroxycholesterol","Presynaptic phase of homologous DNA pairing and strand exchange","MAPK targets/ Nuclear events mediated by MAP kinases","
ERK/MAPK targets","ERKs are inactivated","Metabolism of vitamins and cofactors","Metabolism of fat-soluble vitamins","Metabolism of steroid hormones","Retinoid metabolism and transport","Pregnenolone 
biosynthesis"}

> <broad_targets>
{GPBAR1,NR1H4,NR1I2,VDR}

> <broad_moa>
{"FXR antagonist","vitamin D receptor agonist"}

> <synonyms>
{RESTW79,"LITHOCHOLIC ACID",434-13-9,434139,"Lithocolic acid",Lithocholate,"3alpha-Hydroxy-5beta-cholan-24-oic acid","3alphaHydroxy5betacholan24oic acid","3alpha-Hydroxy-5beta-cholanic acid","3alphaHy
droxy5betacholanic acid","3alpha-Hydroxycholanic acid","3alphaHydroxycholanic acid","3-alpha-Hydroxycholanic acid","5beta-Cholanic acid-3alpha-ol","5betaCholanic acid3alphaol",NCI-C03861,NCIC03861,3,T
2202,Prestw-796,"Lithocholic acid"}

> <pdid>
PD001530

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{9903}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.1904   -2.6376    0.0000 C   0  0
   -4.6588   -2.9478    0.0000 C   0  0
   -5.6608   -1.8315    0.0000 O   0  0
   -5.1250   -4.3735    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 10 15  1  0
 15  7  2  0
 15 16  1  0
 16  2  1  0
 16 17  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23632

> <plate>
PLATE 003

> <well>
C5

> <supplier_cmpd_name>
Theophylline-7-acetic acid

> <ctcr_id>
2112

> <supplier_cmpd_id>
T2205

> <smiles>
CN1C(=O)N(C)c2ncn(CC(O)=O)c2C1=O

> <pd_targets>
{ADORA2B}

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

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

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

> <broad_targets>
{ADORA1}

> <broad_moa>
{"adenosine receptor agonist"}

> <synonyms>
{652-37-9,652379,"652 37 9","Theophylline-7-acetic acid","Theophylline7acetic acid","Theophylline 7 acetic acid",Acephylline,"Theophyllineacetic acid","Theophyllin-7-ylacetic acid","Theophyllin7ylacet
ic acid","Theophyllin 7 ylacetic acid",7-(Carboxymethyl)theophylline,7(Carboxymethyl)theophylline,"7 (Carboxymethyl)theophylline","7-Theophyllinylacetic acid","7Theophyllinylacetic acid","7 Theophylli
nylacetic acid","7-Theophyllineacetic acid","7Theophyllineacetic acid","7 Theophyllineacetic acid",UNII-M494UE2YEP,UNIIM494UE2YEP,"UNII M494UE2YEP","NSC 52996",(1,3-Dimeth,3Dimeth,"3 Dimeth",T2205,Pre
stw-1507,Acefylline}

> <pdid>
PD000487

> <targets>
{Adenosine Receptor,Phosphodiesterase (PDE),Protein Arginine Deiminase}

> <classes>
{Epigenetics,GPCR/G Protein,Metabolic Enzyme/Protease}

> <pubchem_cids>
{69550}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 31 35  0  0  1  0            999 V2000
    2.5228   -3.0436    0.0000 C   0  0
    1.2626   -2.2300    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    2.5793    0.0316    0.0000 O   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -3.7124   -4.0030    0.0000 C   0  0
   -3.1022   -5.3733    0.0000 C   0  0
   -3.7125   -6.7424    0.0000 C   0  0
   -2.8308   -7.9559    0.0000 C   0  0
   -3.4409   -9.3262    0.0000 C   0  0
   -4.9332   -9.4862    0.0000 C   0  0
   -5.5417  -10.8581    0.0000 N   0  0
   -7.0331  -11.0180    0.0000 C   0  0
   -4.6579  -12.0701    0.0000 C   0  0
   -2.5592  -10.5397    0.0000 C   0  0
   -3.1693  -11.9101    0.0000 O   0  0
   -1.0674  -10.3829    0.0000 C   0  0
   -0.4573   -9.0126    0.0000 C   0  0
   -1.3390   -7.7991    0.0000 C   0  0
   -0.7289   -6.4288    0.0000 N   0  0
   -1.6105   -5.2165    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10  3  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 18 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 27 17  1  0
 27 28  1  0
 28 29  2  0
 29 12  1  0
 29 15  1  0
 13 30  1  0
 30  9  1  0
 30 31  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23633

> <plate>
PLATE 003

> <well>
C6

> <supplier_cmpd_name>
Topotecan hydrochloride

> <ctcr_id>
6110

> <supplier_cmpd_id>
T1174

> <smiles>
CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5c(CN(C)C)c(O)ccc5nc34)C2=O

> <pd_targets>
{CASP7,HIF1A,HBB,CASP1,LEF,LMNA,BRCA1,RORC,KEAP1,NFE2L2,TOP1,MAPT,GLF,KMT2A,MEN1,IMPA1,RMLC,LANA1,SLC22A2,SLC47A2,TOP2A,TOP2B,EPAS1,CYP3A4,SLC47A1,TOP1MT}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Unclassified protein","Secreted protein","Other nuclear protein","Other cytosolic protein","Epigenetic regulator",Transporter,Protease,"Nuclear receptor",Isomerase,Read
er,Hydrolase,"Electrochemical transporter","Cytochrome P450","Cysteine protease","Metallo protease","Nuclear hormone receptor subfamily 1",Bromodomain,"SLC superfamily of solute carriers","Cytochrome 
P450 family 3","Cysteine protease CD clan","Metallo protease MAE clan","Nuclear hormone receptor subfamily 1 group F","SLC22 family of organic cation and anion transporters","SLC47 family of multidrug
 and toxin extrusion transporters","Cytochrome P450 family 3A","Cysteine protease C14 family","Metallo protease M34 family","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4
"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Peptidases and proteinases","Nuclear hormone receptors","DNA topoisomerases","Chromatin modifying enzymes","Inositol phosphate turnover","SLC superfamily of solute car
riers","Cytochrome P450","CD: Cysteine (C) Peptidases","1F. Retinoic acid-related orphans","2.1.1.43 Histone methyltransferases (HMTs)","Inositol monophosphatase","SLC22 family of organic cation and a
nion transporters","SLC47 family of multidrug and toxin extrusion transporters","CYP3 family","C14: Caspase","Organic cation transporters (OCT)"}

> <pathway_reactome>
{"Programmed Cell Death","Cellular responses to external stimuli","Immune System","Gene expression (Transcription)",Disease,"Cell Cycle","DNA Repair","Metabolism of proteins","Neuronal System",Metabol
ism,"Transport of small molecules",Apoptosis,"Cellular responses to stress","Innate Immune System","RNA Polymerase II Transcription","Infectious disease",Mitotic,"DNA Double-Strand Break Repair","Post
-translational protein modification","Transmission across Chemical Synapses","Inositol phosphate metabolism","SLC-mediated transmembrane transport","Metabolism of lipids","Intrinsic Pathway for Apopto
sis","Cellular response to hypoxia","Neutrophil degranulation","Generic Transcription Pathway","Uptake and actions of bacterial toxins","M Phase","Homology Directed Repair",SUMOylation,"Neurotransmitt
er receptors and postsynaptic signal transmission","Synthesis of IP2",IP,"and Ins in the cytosol","Transport of bile salts and organic acids","metal ions and amine compounds","Biosynthesis of speciali
zed proresolving mediators (SPMs)","Apoptotic factor-mediated response","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Transcriptional Regulation by TP53","Uptake and func
tion of anthrax toxins","Mitotic Metaphase and Anaphase","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Transcriptional regulation by RUNX3","SUMO E3 ligases SUMOylate 
target proteins","Activation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX1","Organic cation/anion/zwitterion transport","Biosynthesis of DHA-derived SPMs","Cytochrome
 c-mediated apoptotic response","TP53 Regulates Transcription of Cell Death Genes","Mitotic Anaphase","HDR through Homologous Recombination (HRR)","RUNX3 Regulates Immune Response and Cell Migration",
"SUMOylation of DNA replication proteins","Post NMDA receptor activation events","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Organic cation transport","Bio
synthesis of maresins","Activation of caspases through apoptosome-mediated cleavage","TP53 Regulates Transcription of Caspase Activators and Caspases","Nuclear Envelope (NE) Reassembly","Homologous DN
A Pairing and Strand Exchange","Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-like SPMs","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pair
ing and strand exchange"}

> <broad_targets>
{TOP1,TOP1MT}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{RESTW119,"Topocecan free base",9-Dimethylaminomethyl-10-hydroxycamptothecin,9Dimethylaminomethyl10hydroxycamptothecin,topotecan,123948-87-8,123948878,Hycamtin,"Topotecan lactone",Hycamptamine,Topotec
ane,Topotecanum,"Topotecane (INN-French)","Topotecane (INNFrench)","Topotecanum (INN-Latin)","Topotecanum (INNLatin)",(S)-Topotecan,(S)Topotecan,UNII-7M7YKX2N15,UNII7M7YKX2N15,CHEMBL8,T1174,Prestw-119
6,"Topotecan hydrochloride",Topotecan}

> <pdid>
PD003417

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{60700}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 29 31  0  0  1  0            999 V2000
    7.7996   -1.4883    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0  2  0  0  0
    5.2029   -2.9932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0  2  0  0  0
    1.2982   -3.7531    0.0000 C   0  0
    1.2961   -5.2539    0.0000 C   0  0
    2.5943   -6.0070    0.0000 C   0  0  2  0  0  0
    2.5944   -7.5070    0.0000 C   0  0
    3.8934   -8.2570    0.0000 C   0  0  1  0  0  0
    3.8934   -9.7570    0.0000 O   0  0
    5.1924   -7.5071    0.0000 C   0  0
    5.1925   -6.0071    0.0000 C   0  0
    6.4915   -5.2571    0.0000 O   0  0
    3.8935   -5.2570    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  2  0
  5  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  1
 19 20  1  0
 21 20  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 21  1  0
 18 29  1  0
 29  8  1  0
 29 13  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23634

> <plate>
PLATE 003

> <well>
C7

> <supplier_cmpd_name>
Lovastatin

> <ctcr_id>
3349

> <supplier_cmpd_id>
T1207

> <smiles>
CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12

> <pd_targets>
{ALOX15,HMGCR,HDAC6,FTL,HDAC1,RORC,ITGAL,NR1I2,ACAT,TGR,LMNA,TSHR,MAPT,AR,HDAC2,ABCB1,ICAM1,HIF1A,FFP,CYP3A4,BCHE,ITGB2,SMN1,ALD,ACHE,KDM4E,ABCB11,SLC6A2,TACR2,ADORA1,SLC6A3,SLCO1B1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Unclassified protein","Transcription factor",Adhesion,"Other nuclear protein","Membrane receptor","Other cytosolic protein",Transporter,Oxidoreductase,Eraser,"Nuclear r
eceptor","Family A G protein-coupled receptor",Protease,"Primary active transporter",Transferase,"Cytochrome P450",Hydrolase,Reader,"Electrochemical transporter","Histone deacetylase","Nuclear hormone
 receptor subfamily 1","Peptide receptor (family A GPCR)","Cysteine protease","Nuclear hormone receptor subfamily 3","ATP-binding cassette","Cytochrome P450 family 3","Methyl-lysine/arginine binding p
rotein","Lysine demethylase","SLC superfamily of solute carriers","Small molecule receptor (family A GPCR)","HDAC class IIb","HDAC class I","Nuclear hormone receptor subfamily 1 group F","Nuclear horm
one receptor subfamily 1 group I","Glycohormone receptor","Cysteine protease CA clan","Nuclear hormone receptor subfamily 3 group C","ABCB subfamily","Cytochrome P450 family 3A","Tudor domain","Jumonj
i domain-containing","SLC06 neurotransmitter transporter family","Short peptide receptor (family A GPCR)","Nucleotide-like receptor (family A GPCR)","SLC21/SLCO family of organic anion transporting po
lypeptides","Nuclear hormone receptor subfamily 1 group F member 3","Nuclear hormone receptor subfamily 1 group I member 2","Cysteine protease C1A family","Nuclear hormone receptor subfamily 3 group C
 member 4","Cytochrome P450 3A4","Neurokinin receptor","Adenosine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Eicosanoid turnover","Lanosterol biosynthesis pathway","Chromatin modifying enzymes","Nuclear hormone receptors","Catalytic receptors","G protein-coupled receptors","A
TP-binding cassette transporter family","Cytochrome P450","Acetylcholine turnover","SLC superfamily of solute carriers",Lipoxygenases,"3.5.1.- Histone deacetylases (HDACs)","1F. Retinoic acid-related 
orphans",Integrins,"1I. Vitamin D receptor-like receptors","Glycoprotein hormone receptors","Steroid hormone receptors","ABCB subfamily","CYP3 family","1.14.11.- Histone demethylases","SLC6 neurotrans
mitter transporter family","Tachykinin receptors","Adenosine receptors","SLCO family of organic anion transporting polypeptides","3C. 3-Ketosteroid receptors","Monoamine transporter subfamily"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Vesicle-mediated transport",Disease,"Metabolism of proteins","Cell Cycle","Neuronal System","Immune System","Cellular responses to external stimuli","Met
abolism of RNA","Signal Transduction","Metabolism of lipids","RNA Polymerase II Transcription","Membrane Trafficking","Disorders of Developmental Biology","Post-translational protein modification",Mit
otic,"Infectious disease","Transmission across Chemical Synapses","Abacavir transport and metabolism","Cytokine Signaling in Immune system","Cellular responses to stress","Metabolism of non-coding RNA
","Disorders of transmembrane transporters","Signaling by GPCR","Biosynthesis of specialized proresolving mediators (SPMs)","Metabolism of steroids","Generic Transcription Pathway","trans-Golgi Networ
k Vesicle Budding","Disorders of Nervous System Development",SUMOylation,"M Phase","Leishmania infection","Neurotransmitter receptors and postsynaptic signal transmission","Abacavir transmembrane tran
sport","Interferon Signaling","Cellular response to hypoxia","Phospholipid metabolism","snRNP Assembly","SLC transporter disorders","GPCR ligand binding","Biosynthesis of DPA-derived SPMs","Regulation
 of cholesterol biosynthesis by SREBP (SREBF)","Transcriptional regulation by RUNX2","Golgi Associated Vesicle Biogenesis","Pervasive developmental disorders","Transcriptional regulation by RUNX3","SU
MO E3 ligases SUMOylate target proteins","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","Activation of NMDA receptors and postsynaptic events","Transcriptional Regulation b
y TP53","Interferon gamma signaling","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Biosynthesis of DHA-derived SPMs","Glycerophospholipid biosynthesis","Bile acid and bil
e salt metabolism","Defective SLC6A2 causes orthostatic intolerance (OI)","Class A/1 (Rhodopsin-like receptors)","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Biosynthesis of DPAn
-3 SPMs","Activation of gene expression by SREBF (SREBP)","RUNX2 regulates bone development","Loss of function of MECP2 in Rett syndrome","RUNX3 Regulates Immune Response and Cell Migration","SUMOylat
ion of intracellular receptors","Mitotic Anaphase","Anti-inflammatory response favouring Leishmania parasite infection","Post NMDA receptor activation events","Regulation of TP53 Activity","Biosynthes
is of maresins","Synthesis of PC","Synthesis of bile acids and bile salts","Peptide ligand-binding receptors","Nucleotide-like (purinergic) receptors","Recycling of bile acids and salts","Biosynthesis
 of DPAn-3-derived protectins and resolvins","RUNX2 regulates osteoblast differentiation","Loss of MECP2 binding ability to 5mC-DNA","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammat
ory cytokines production","Activation of AMPK downstream of NMDARs","Regulation of TP53 Activity through Acetylation","Biosynthesis of maresin-like SPMs","Synthesis of bile acids and bile salts via 7a
lpha-hydroxycholesterol","Tachykinin receptors bind tachykinins","Adenosine P1 receptors","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{HDAC2,HMGCR,ITGAL,NR1I2}

> <broad_moa>
{"HMGCR inhibitor"}

> <synonyms>
{DSSTox_RID_75788,DSSToxRID75788,DSSTox-RID-75788,"DSSTox RID 75788",lovastatin,DSSTox_GSID_20784,DSSToxGSID20784,DSSTox-GSID-20784,"DSSTox GSID 20784",Liposcler,"6 alpha-Methylcompactin","6 alphaMeth
ylcompactin",Rextat,"Monakolin K","Mevacor (TN)",CHEMBL503,"Lovastatin & Primycin","Lovastatin (USP/INN)",SR-05000001880,SR05000001880,"BRN 3631989","Mevinolin from Aspergillus sp.",CCRIS,T1207,100103
38,SAM002589963,1503977,Prestw-516,Lovastatin,CPD000673570,LOVASTATIN}

> <pdid>
PD003114

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

> <classes>
{antihyperlipidemic,HMGCoA reductase inhibitor,Apoptosis,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{53232}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 19 19  0  0  1  0            999 V2000
    1.0161   -3.6157    0.0000 C   0  0
    1.6281   -2.2462    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
    1.2135    0.3943    0.0000 C   0  0  2  0  0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 O   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6317   -2.2458    0.0000 O   0  0
    2.6394    0.8543    0.0000 C   0  0
    3.7533   -0.1515    0.0000 C   0  0
    3.5751   -1.6281    0.0000 C   0  0
    4.9433   -2.2430    0.0000 N   0  0
    5.9509   -1.1317    0.0000 C   0  0
    5.2054    0.1699    0.0000 N   0  0
    5.8121    1.5417    0.0000 C   0  0
    9.7508    0.0876    0.0000 O   0  0
    9.7508   -1.4124    0.0000 N   0  3
    8.4516   -2.1620    0.0000 O   0  5
   11.0501   -2.1620    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  3  1  0
  7  8  2  0
  4  9  1  6
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  1  0
 14 15  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
M  CHG  2  17   1  18  -1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23635

> <plate>
PLATE 003

> <well>
C8

> <supplier_cmpd_name>
Pilocarpine nitrate

> <ctcr_id>
701

> <supplier_cmpd_id>
T1231

> <smiles>
CC[C@H]1[C@H](COC1=O)Cc2cncn2C.O[N+]([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{CHRM1,CHRM2,CHRM3,CHRM4,CHRM5}

> <broad_moa>
{"acetylcholine receptor agonist"}

> <synonyms>
{"Pilocarpine nitrate",148-72-1,148721,"148 72 1","Pilocarpine nitrate salt","Pilocarpine (nitrate)",UNII-M20T465H6J,UNIIM20T465H6J,"UNII M20T465H6J","Pilocarpine nitrate (USP)",MLS000069669,Pilagan,P
ilofrin,M20T465H6J,MFCD00078497,SM,T1231,1500487,Prestw-449,"PILOCARPINE NITRATE"}

> <pdid>
PD007685

> <targets>
{}

> <classes>
{"antiglaucoma agent",miotic}

> <pubchem_cids>
{657349}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 99102  0  0  0  0            999 V2000
   -2.9709   -5.6674    0.0000 C   0  0
   -1.8198   -4.7056    0.0000 C   0  0
   -0.4103   -5.2210    0.0000 C   0  0
   -0.1524   -6.6986    0.0000 C   0  0
    0.7332   -4.2656    0.0000 C   0  0
    2.6932   -4.5790    0.0000 C   0  0
    3.4328   -3.2741    0.0000 O   0  0
    3.6574   -5.7281    0.0000 N   0  0
    5.1353   -5.4670    0.0000 C   0  0
    5.6491   -4.0569    0.0000 C   0  0
    4.6849   -2.9078    0.0000 O   0  0
    7.1271   -3.7958    0.0000 N   0  0
    7.6408   -2.3856    0.0000 C   0  0
    9.1188   -2.1245    0.0000 C   0  0
   10.0830   -3.2736    0.0000 O   0  0
    9.6325   -0.7144    0.0000 N   0  0
   11.1105   -0.4533    0.0000 C   0  0
   11.6243    0.9569    0.0000 C   0  0
   13.1015    1.2171    0.0000 O   0  0
   10.6601    2.1060    0.0000 N   0  0
   11.1738    3.5161    0.0000 C   0  0
   10.2097    4.6652    0.0000 C   0  0
   10.7225    6.0748    0.0000 O   0  0
    8.7317    4.4041    0.0000 N   0  0
    7.7675    5.5532    0.0000 C   0  0
    6.2896    5.2921    0.0000 C   0  0
    5.7758    3.8819    0.0000 C   0  0
    4.2979    3.6208    0.0000 C   0  0
    3.7841    2.2107    0.0000 C   0  0
    2.3062    1.9496    0.0000 C   0  0
    1.3420    3.0986    0.0000 O   0  0
    1.7924    0.5394    0.0000 N   0  0
    0.3144    0.2783    0.0000 C   0  0
   -0.1993   -1.1318    0.0000 C   0  0
   -1.6766   -1.3921    0.0000 O   0  0
    0.7649   -2.2809    0.0000 N   0  0
   -0.6479    1.4300    0.0000 C   0  0
   -0.1326    2.8396    0.0000 C   0  0
   -1.0949    3.9913    0.0000 C   0  0
   -0.5799    5.4001    0.0000 N   0  0
    4.3003    0.8014    0.0000 N   0  0
    5.7787    0.5429    0.0000 C   0  0
    6.7409    1.6936    0.0000 O   0  0
    6.2949   -0.8664    0.0000 C   0  0
    5.7870   -2.2786    0.0000 C   0  0
    4.3107   -2.5442    0.0000 C   0  0
    6.7553   -3.4253    0.0000 C   0  0
    6.2476   -4.8368    0.0000 C   0  0
    7.7733   -1.1249    0.0000 N   0  0
    8.2895   -2.5341    0.0000 C   0  0
    7.3274   -3.6849    0.0000 O   0  0
    9.7679   -2.7926    0.0000 C   0  0
   11.0679   -2.0426    0.0000 C   0  0
   12.3679   -2.7926    0.0000 C   0  0
   13.6679   -2.0426    0.0000 C   0  0
   14.9672   -2.7922    0.0000 O   0  0
   13.6679   -0.5426    0.0000 O   0  0
    9.2575   -4.2040    0.0000 N   0  0
   10.2239   -5.3523    0.0000 C   0  0
   11.7006   -5.0893    0.0000 O   0  0
   10.2270   -6.8532    0.0000 C   0  0
    8.9300   -7.6085    0.0000 C   0  0
    8.9348   -9.1093    0.0000 C   0  0
    7.6386   -9.8643    0.0000 C   0  0
   10.2364   -9.8548    0.0000 C   0  0
   11.5278   -7.6017    0.0000 N   0  0
   12.8269   -6.8503    0.0000 C   0  0
   12.8253   -5.3503    0.0000 O   0  0
   14.1277   -7.5988    0.0000 C   0  0
   15.4795   -6.9787    0.0000 C   0  0
   16.4825   -8.0940    0.0000 N   0  0
   15.7317   -9.3926    0.0000 C   0  0
   14.2647   -9.0798    0.0000 S   0  0
   16.3374  -10.7630    0.0000 C   0  0
   15.4527  -11.9753    0.0000 C   0  0
   16.0591  -13.3473    0.0000 C   0  0
   13.9613  -11.8150    0.0000 C   0  0
   17.8288  -10.9233    0.0000 N   0  0
   12.6524    3.7737    0.0000 C   0  0
   13.1695    5.1826    0.0000 C   0  0
   14.6473    5.4400    0.0000 O   0  0
   12.2081    6.3340    0.0000 N   0  0
   12.4087   -1.2064    0.0000 C   0  0
   12.4066   -2.7072    0.0000 C   0  0
   13.7041   -3.4599    0.0000 O   0  0
   11.1062   -3.4549    0.0000 O   0  0
    6.6737   -1.2379    0.0000 C   0  0
    5.1961   -1.5006    0.0000 C   0  0
    5.0531   -0.0203    0.0000 C   0  0
    3.5848    0.2865    0.0000 N   0  0
    2.8393   -1.0151    0.0000 C   0  0
    3.8469   -2.1263    0.0000 N   0  0
    6.0977   -6.6187    0.0000 C   0  0
    5.5824   -8.0283    0.0000 C   0  0
    6.5425   -9.1808    0.0000 C   0  0
    6.0246  -10.5885    0.0000 C   0  0
    4.5465  -10.8439    0.0000 C   0  0
    3.5863   -9.6915    0.0000 C   0  0
    4.1042   -8.2837    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36  5  1  0
 33 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 29 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 44 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 52 58  1  0
 58 59  1  0
 59 60  2  0
 59 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 63 65  1  0
 61 66  1  0
 66 67  1  0
 67 68  2  0
 67 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  2  3
 72 73  1  0
 73 69  1  0
 72 74  1  0
 74 75  1  0
 75 76  1  0
 75 77  1  0
 74 78  1  0
 21 79  1  0
 79 80  1  0
 80 81  2  0
 80 82  1  0
 17 83  1  0
 83 84  1  0
 84 85  2  0
 84 86  1  0
 13 87  1  0
 87 88  1  0
 88 89  2  3
 89 90  1  0
 90 91  2  3
 91 92  1  0
 92 88  1  0
  9 93  1  0
 93 94  1  0
 94 95  2  3
 95 96  1  0
 96 97  2  3
 97 98  1  0
 98 99  2  3
 99 94  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23636

> <plate>
PLATE 003

> <well>
C9

> <supplier_cmpd_name>
Bacitracin

> <ctcr_id>
5321

> <supplier_cmpd_id>
T1226

> <smiles>
CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCCCC(C(=O)NC(C(=O)N1)CCCN)NC(=O)C(C(C)CC)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C2CN=C(S2)C(C(C)C)N)CC(=O)N)CC(=O)O)CC3=CN=CN3)CC4=CC=CC=C4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HMS3652A22,S4146,Bacitracin}

> <pdid>
PD055709

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{78161633}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 91 89  0  0  0  0            999 V2000
   -3.9602   -0.6996    0.0000 C   0  0
   -2.5496   -1.2097    0.0000 C   0  0
   -1.4013   -0.2433    0.0000 C   0  0
   -1.6643    1.2334    0.0000 C   0  0
    0.0000   -0.7500    0.0000 C   0  0
    1.3000   -2.2500    0.0000 N   0  0
    1.3000   -3.7500    0.0000 C   0  0
    0.0011   -4.5002    0.0000 O   0  0
    2.6000   -4.5000    0.0000 C   0  0
    3.9000   -3.7500    0.0000 N   0  0
    5.2000   -4.5000    0.0000 C   0  0
    5.2000   -6.0000    0.0000 O   0  0
    6.5000   -3.7500    0.0000 C   0  0
    6.5031   -2.2492    0.0000 C   0  0
    5.2054   -1.4953    0.0000 C   0  0
    3.9038   -2.2409    0.0000 N   0  0
    7.8000   -4.5000    0.0000 N   0  0
    9.1000   -3.7500    0.0000 C   0  0
   10.3989   -4.5002    0.0000 O   0  0
    9.1000   -2.2500    0.0000 C   0  0
   10.4000   -1.5000    0.0000 C   0  0
   10.4000    0.0000    0.0000 C   0  0
    9.1000    0.7500    0.0000 N   0  0
    9.1000    2.2500    0.0000 C   0  0
   10.3989    3.0002    0.0000 O   0  0
    7.8000    3.0000    0.0000 C   0  0
    7.8000    4.5000    0.0000 N   0  0
    6.5000    5.2500    0.0000 C   0  0
    6.5000    6.7500    0.0000 O   0  0
    5.2000    4.5000    0.0000 C   0  0
    5.1969    2.9992    0.0000 C   0  0
    3.7185    2.7407    0.0000 C   0  0
    2.7552    3.8905    0.0000 N   0  0
    3.9000    5.2500    0.0000 N   0  0
    2.6000    4.5000    0.0000 C   0  0
    1.3011    5.2502    0.0000 O   0  0
    2.6000    3.0000    0.0000 C   0  0
    3.5623    1.8483    0.0000 C   0  0
    3.5602    0.3475    0.0000 C   0  0
    4.8577   -0.4052    0.0000 N   0  0
    1.3000    2.2500    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.7054    0.2257    0.0000 O   0  0
    6.3225    3.2636    0.0000 C   0  0
    5.3563    2.1162    0.0000 C   0  0
    5.8115    4.6739    0.0000 O   0  0
    8.1377   -1.0983    0.0000 N   0  0
    8.6530    0.3113    0.0000 C   0  0
   10.1307    0.5692    0.0000 O   0  0
    7.3548    1.0644    0.0000 C   0  0
    6.0522    0.3189    0.0000 C   0  0
    4.7548    1.0734    0.0000 C   0  0
    3.4529    0.3284    0.0000 N   0  0
    7.3569    2.5652    0.0000 N   0  0
    8.6573    3.3146    0.0000 C   0  0
    9.9555    2.5631    0.0000 O   0  0
    8.6594    4.8154    0.0000 C   0  0
    7.3612    5.5685    0.0000 N   0  0
    7.3634    7.0693    0.0000 C   0  0
    8.6637    7.8170    0.0000 O   0  0
    6.0652    7.8224    0.0000 C   0  0
    4.7626    7.0769    0.0000 C   0  0
    3.4652    7.8315    0.0000 C   0  0
    2.1633    7.0864    0.0000 N   0  0
    6.0673    9.3232    0.0000 N   0  0
    4.7691   10.0763    0.0000 C   0  0
    3.4688    9.3286    0.0000 O   0  0
    4.7713   11.5771    0.0000 C   0  0
    3.4731   12.3302    0.0000 C   0  0
    3.4752   13.8311    0.0000 C   0  0
    2.1770   14.5842    0.0000 C   0  0
    2.1792   16.0850    0.0000 C   0  0
    0.8817   16.8377    0.0000 C   0  0
    3.4795   16.8327    0.0000 C   0  0
    9.9590    5.5662    0.0000 C   0  0
   11.2580    4.8162    0.0000 C   0  0
    9.9595    7.0662    0.0000 O   0  0
    2.6031   -6.0008    0.0000 C   0  0
    1.3054   -6.7531    0.0000 C   0  0
    3.9039   -6.7494    0.0000 C   0  0
    3.9070   -8.2494    0.0000 C   0  0
   14.2000    5.6421    0.0000 O   0  0
   14.2000    4.1421    0.0000 S   0  0
   14.2000    2.6421    0.0000 O   0  0
   12.9007    3.3925    0.0000 O   0  0
   15.4993    3.3925    0.0000 O   0  0
   19.3000    5.6421    0.0000 O   0  0
   19.3000    4.1421    0.0000 S   0  0
   19.3000    2.6421    0.0000 O   0  0
   18.0007    3.3925    0.0000 O   0  0
   20.5992    3.3925    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 13 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 30 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 37 41  1  0
 41 42  1  0
 42  5  1  0
 42 43  2  0
 26 44  1  0
 44 45  1  0
 44 46  1  0
 20 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 50 54  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 59 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 61 65  1  0
 65 66  1  0
 66 67  2  0
 66 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 72 74  1  0
 57 75  1  0
 75 76  1  0
 75 77  1  0
  9 78  1  0
 78 79  1  0
 78 80  1  0
 80 81  1  0
 82 83  1  0
 83 84  1  0
 83 85  2  0
 83 86  2  0
 87 88  1  0
 88 89  1  0
 88 90  2  0
 88 91  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23637

> <plate>
PLATE 003

> <well>
C10

> <supplier_cmpd_name>
Colistin sulfate

> <ctcr_id>
6720

> <supplier_cmpd_id>
T1245

> <smiles>
CCC(C)C1NC(=O)C(NC(=O)C(CCN)NC(=O)C(CCNC(=O)C(NC(=O)C(CCN)NC(=O)C(CCN)NC1=O)C(C)O)NC(=O)C(CCN)NC(=O)C(NC(=O)C(CCN)NC(=O)CCCCC(C)C)C(C)O)C(C)CC.O[S](O)(=O)=O.O[S](O)(=O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SR-05000001867,SR05000001867,HMS2093H18,CCG-213576,CCG213576,SR-05000001867-1,SR050000018671,SR-05000001867-2,SR050000018672,1505955,"COLISTIN SULFATE"}

> <pdid>
PD063084

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{45114149}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 32 34  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0  2  0  0  0
    1.3092    5.2494    0.0000 C   0  0  1  0  0  0
    0.0127    6.0039    0.0000 N   0  0
    2.6108    5.9949    0.0000 C   0  0
    3.9072    5.2405    0.0000 C   0  0  1  0  0  0
    5.2088    5.9860    0.0000 N   0  0
    3.9020    3.7405    0.0000 C   0  0  2  0  0  0
    5.2008    2.9882    0.0000 O   0  0
    6.5020    3.7360    0.0000 C   0  0  1  0  0  0
    6.5021    5.2361    0.0000 O   0  0
    7.8011    5.9861    0.0000 C   0  0  2  0  0  0
    7.7980    7.4869    0.0000 C   0  0
    6.4979    8.2351    0.0000 O   0  0
    9.1002    5.2361    0.0000 C   0  0  1  0  0  0
   10.3992    5.9861    0.0000 O   0  0
    9.1002    3.7361    0.0000 C   0  0  2  0  0  0
   10.3992    2.9861    0.0000 N   0  0
    7.8011    2.9861    0.0000 C   0  0  1  0  0  0
    7.8012    1.4861    0.0000 O   0  0
    2.6004    2.9949    0.0000 C   0  0  1  0  0  0
    2.5953    1.4950    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  1
  7  6  1  6
  7  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  6
 15 14  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  6
 18 19  1  0
 17 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  6
 22 24  1  0
 24 15  1  0
 24 25  1  1
 13 26  1  0
 26  7  1  0
 26 27  1  1
  5 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  1  0
 31  3  1  0
 31 32  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23638

> <plate>
PLATE 003

> <well>
C11

> <supplier_cmpd_name>
Tobramycin

> <ctcr_id>
2256

> <supplier_cmpd_id>
T1255

> <smiles>
NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O

> <pd_targets>
{REV,GAA,RPSL,CASR,FABH,GJB2}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,"Membrane receptor",Hydrolase,"Family C G protein-coupled receptor","Ion receptor (family C GPCR)","Calcium sensing receptor","Unclassified protein"}

> <pathway_chembl>
{Enzymes,Receptors,"3.2.1.- Glycosidases","G protein-coupled receptors","Calcium-sensing receptor","Ion channels","Other ion channels","Connexins and Pannexins"}

> <pathway_reactome>
{Disease,"Signal Transduction","Diseases of metabolism","Signaling by GPCR","Diseases of carbohydrate metabolism","GPCR downstream signalling","Glycogen storage diseases","G alpha (i) signalling event
s","Glycogen storage disease type II (GAA)","Vesicle-mediated transport","Membrane Trafficking","Gap junction trafficking and regulation","Gap junction trafficking","Gap junction assembly","Oligomeriz
ation of connexins into connexons"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial 30S ribosomal subunit inhibitor"}

> <synonyms>
{tobramycin,32986-56-4,32986564,"Nebramycin 6","3'-Deoxykanamycin B","3'Deoxykanamycin B",Tobramicin,Nebcin,Tobi,Aktob,Tobrex,"Nebramycin factor 6","Tobramycin Base","Tobi Podhaler","Nebramycin VI",Be
thkis,Tobradistin,"TOBRAMYCIN SULFATE","Deoxykanamycin B",NEBRAMYCIN,C18H37,T1255,1500579,Prestw-544,Tobramycin,TOBRAMYCIN}

> <pdid>
PD001728

> <targets>
{}

> <classes>
{"inhibits protein synthesis",antibacterial}

> <pubchem_cids>
{36294}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 65 72  0  0  1  0            999 V2000
    2.3980    5.1974    0.0000 C   0  0
    1.0617    4.5159    0.0000 C   0  0
   -0.2000    5.2900    0.0000 C   0  0  2  0  0  0
   -0.2341    6.7896    0.0000 O   0  0
   -0.2000    4.0900    0.0000 C   0  0
   -1.2300    3.5100    0.0000 C   0  0  2  0  0  0
   -2.2500    4.0900    0.0000 C   0  0
   -2.2500    5.2900    0.0000 N   0  0
   -3.9200    5.5000    0.0000 C   0  0
   -5.4100    4.7800    0.0000 C   0  0
   -5.7000    3.1300    0.0000 C   0  0
   -4.9700    1.7900    0.0000 C   0  0
   -6.0100    0.6800    0.0000 N   0  0
   -7.4000    1.3200    0.0000 C   0  0
   -8.8100    0.7400    0.0000 C   0  0
  -10.0200    1.6700    0.0000 C   0  0
   -9.8300    3.1800    0.0000 C   0  0
   -8.4200    3.7700    0.0000 C   0  0
   -7.2000    2.8400    0.0000 C   0  0
   -3.3800    1.2800    0.0000 C   0  0  1  0  0  0
   -1.8700    1.9700    0.0000 C   0  0
   -4.3011    0.1350    0.0000 C   0  0
   -5.7734    0.4218    0.0000 O   0  0
   -3.8135   -1.2844    0.0000 O   0  0
   -4.7977   -2.4164    0.0000 C   0  0
   -2.3301    0.2513    0.0000 C   0  0
   -2.7110   -1.1720    0.0000 C   0  0
   -1.6165   -2.2180    0.0000 C   0  0
   -0.2693   -1.8150    0.0000 C   0  0
    0.1414   -0.3694    0.0000 C   0  0
   -0.9061    0.6597    0.0000 C   0  0
   -0.5303    2.1129    0.0000 O   0  0
    0.4332    2.3808    0.0000 C   0  0
    0.6269   -3.0200    0.0000 N   0  0
    2.1244   -3.0533    0.0000 C   0  0
    2.8460   -4.3683    0.0000 O   0  0
   -0.2779   -4.1651    0.0000 C   0  0  1  0  0  0
   -0.0140   -5.6041    0.0000 C   0  0  2  0  0  0
    1.0936   -4.5926    0.0000 O   0  0
   -1.1529   -6.6124    0.0000 C   0  0  2  0  0  0
   -0.8799   -8.0880    0.0000 O   0  0
    0.5342   -8.5906    0.0000 C   0  0
    1.2952   -7.9418    0.0000 C   0  0
    0.8068  -10.0656    0.0000 O   0  0
   -2.5335   -6.1188    0.0000 C   0  0  2  0  0  0
   -2.2630   -7.5946    0.0000 C   0  0
   -3.0242   -8.2431    0.0000 C   0  0
   -3.6287   -7.0542    0.0000 C   0  0
   -5.0406   -6.5494    0.0000 C   0  0
   -5.3459   -4.5824    0.0000 C   0  0
   -4.0445   -3.8623    0.0000 N   0  0
   -3.7291   -2.4358    0.0000 C   0  0
   -2.2452   -2.2939    0.0000 C   0  0
   -1.6741   -3.6659    0.0000 C   0  0  2  0  0  0
   -2.8019   -4.6427    0.0000 C   0  0  2  0  0  0
    0.2302   -7.0636    0.0000 C   0  0
    1.1755   -7.3898    0.0000 O   0  0
   -0.9029   -8.0479    0.0000 O   0  0
   -0.6181   -9.5206    0.0000 C   0  0
   -1.2300    5.8900    0.0000 C   0  0
    8.2352    0.9101    0.0000 O   0  0
    8.2352   -0.5899    0.0000 S   0  0
    8.2352   -2.0899    0.0000 O   0  0
    6.9359   -1.3395    0.0000 O   0  0
    9.5344   -1.3395    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  3  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 11  1  0
 19 14  1  0
 12 20  1  0
 20 21  1  0
 21  6  1  0
 20 22  1  1
 22 23  2  0
 22 24  1  0
 24 25  1  0
 20 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 31 32  1  0
 32 33  1  0
 29 34  1  0
 34 35  1  0
 35 36  2  0
 37 34  1  1
 37 38  1  0
 38 39  1  6
 38 40  1  0
 40 41  1  6
 41 42  1  0
 42 43  1  0
 42 44  2  0
 40 45  1  0
 45 46  1  1
 46 47  1  0
 45 48  1  0
 48 49  2  3
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 54 53  1  6
 54 28  1  0
 54 37  1  0
 54 55  1  0
 55 45  1  0
 55 51  1  6
 38 56  1  0
 56 57  2  0
 56 58  1  0
 58 59  1  0
  8 60  1  0
 60  3  1  0
 61 62  1  0
 62 63  1  0
 62 64  2  0
 62 65  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23639

> <plate>
PLATE 003

> <well>
D2

> <supplier_cmpd_name>
Vincristine sulfate

> <ctcr_id>
4962

> <supplier_cmpd_id>
T1270

> <smiles>
CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C=O)[C@H]7[C@](O)([C@H](OC(C)=O)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1.O[S](O)(=O)=O

> <pd_targets>
{NR5A1,NR0B1,TUBB5,TUBA4A,MAPT,HIF1A,RORC,GAA,LMNA,TUBB2B,TUBA1A,SLCO1B3,TUBA1B,TUBA1C,TUBA3C,TUBA3E,TUBB,TUBB1,TUBB2A,TUBB3,TUBB4A,TUBB4B,TUBB6,TUBB8,HTT,SLCO1B1,ABCC1,ALDH1A1,KMT2A,MEN1,BLM,NPSR1,NF
O,PMP22,NS1,GMNN,MTOR}

> <pathway_gtopdb>
{"Transcription factor","Structural protein","Other cytosolic protein",Enzyme,"Other nuclear protein",Transporter,"Unclassified protein","Nuclear receptor",Hydrolase,"Electrochemical transporter","Pri
mary active transporter","Nuclear hormone receptor subfamily 5","Nuclear hormone receptor subfamily 0","Nuclear hormone receptor subfamily 1","SLC superfamily of solute carriers","ATP-binding cassette
","Nuclear hormone receptor subfamily 5 group A","Nuclear hormone receptor subfamily 0 group B","Nuclear hormone receptor subfamily 1 group F","SLC21/SLCO family of organic anion transporting polypept
ides","ABCC subfamily","Nuclear hormone receptor subfamily 5 group A member 1","Nuclear hormone receptor subfamily 0 group B member 1","Nuclear hormone receptor subfamily 1 group F member 3","Epigenet
ic regulator","Membrane receptor",Oxidoreductase,Reader,"Family A G protein-coupled receptor",Protease,Kinase,Bromodomain,"Peptide receptor (family A GPCR)","Cysteine protease","Protein Kinase","Short
 peptide receptor (family A GPCR)","Cysteine protease CA clan","Atypical protein kinase group","Neuropeptide receptor","Cysteine protease C1A family","Atypical protein kinase PIKK family","Atypical pr
otein kinase FRAP subfamily"}

> <pathway_chembl>
{Receptors,"Other protein targets",Enzymes,Transporters,"Nuclear hormone receptors",Tubulins,"3.2.1.- Glycosidases","SLC superfamily of solute carriers","ATP-binding cassette transporter family","5A. 
Fushi tarazu F1-like receptors","0B. DAX-like receptors","1F. Retinoic acid-related orphans","SLCO family of organic anion transporting polypeptides","ABCC subfamily","G protein-coupled receptors","Ki
nases (EC 2.7.x.x)","Neuropeptide S receptor",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Metabolism of proteins","Gene expression (Transcription)","Cell Cycle","Neuronal System","Cellular responses to external stimuli",Disease,Metabolism,"Post-translational protein modification","RNA Po
lymerase II Transcription",Mitotic,"Transmission across Chemical Synapses","Cellular responses to stress","Diseases of metabolism","Metabolism of lipids",SUMOylation,"Generic Transcription Pathway","M
itotic G2-G2/M phases","Neurotransmitter receptors and postsynaptic signal transmission","Cellular response to hypoxia","Diseases of carbohydrate metabolism","M Phase","Metabolism of steroids","Fatty 
acid metabolism","SUMO E3 ligases SUMOylate target proteins","Nuclear Receptor transcription pathway","G2/M Transition","Activation of NMDA receptors and postsynaptic events","Oxygen-dependent proline
 hydroxylation of Hypoxia-inducible Factor Alpha","Transcriptional regulation by RUNX3","Glycogen storage diseases","Mitotic Metaphase and Anaphase","Bile acid and bile salt metabolism","Transcription
al Regulation by MECP2","Arachidonic acid metabolism","SUMOylation of intracellular receptors","Centrosome maturation","Post NMDA receptor activation events","RUNX3 Regulates Immune Response and Cell 
Migration","Glycogen storage disease type II (GAA)","Mitotic Anaphase","Recycling of bile acids and salts","Regulation of MECP2 expression and activity","Synthesis of Leukotrienes (LT) and Eoxins (EX)
","Loss of proteins required for interphase microtubule organization from the centrosome","Activation of AMPK downstream of NMDARs","Nuclear Envelope (NE) Reassembly","Loss of Nlp from mitotic centros
omes","Initiation of Nuclear Envelope (NE) Reformation","DNA Repair","Developmental Biology","Biological oxidations","DNA Double-Strand Break Repair","Infectious disease","Nervous system development",
"Phase I - Functionalization of compounds","Homology Directed Repair","Leishmania infection","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Mitotic G1 phase and G1/S transition","Et
hanol oxidation","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Leishmania parasite growth and survival","G1/S Transition","Transcriptional Regulation by TP53","HDR thr
ough Homologous Recombination (HRR)","Anti-inflammatory response favouring Leishmania parasite infection","Activation of the pre-replicative complex","Regulation of TP53 Activity","Homologous DNA Pair
ing and Strand Exchange","ADORA2B mediated anti-inflammatory cytokines production","Regulation of TP53 Expression and Degradation","Presynaptic phase of homologous DNA pairing and strand exchange","Re
gulation of TP53 Degradation"}

> <broad_targets>
{TUBA4A,TUBB}

> <broad_moa>
{"tubulin polymerization inhibitor"}

> <synonyms>
{"Vincristine sulfate",Oncovin,"Vincristine sulfate salt",2068-78-2,2068782,"Vincristine sulphate","Vincristine (sulfate)",UNII-T5IRO3534A,UNIIT5IRO3534A,C46H58N4O14S,Vincrex,Onkovin,Vincrisul,MLS0008
63277,T5IRO3534A,"VCR sulfate",Marqibo,SMR000058540,Lill,SAM001246570,CPD000058540}

> <pdid>
PD003310

> <targets>
{Apoptosis,Microtubule/Tubulin}

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

> <pubchem_cids>
{5388992}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 17 18  0  0  1  0            999 V2000
    3.9200   -5.8774    0.0000 O   0  0
    4.8054   -4.6666    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0  1  0  0  0
    2.7343   -2.9815    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0  1  0  0  0
    4.2566    0.5871    0.0000 O   0  0
    4.9531   -1.9978    0.0000 C   0  0  2  0  0  0
    6.4451   -1.8434    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  3  1  0
  8  9  1  6
  5 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 10  1  0
 16 17  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23640

> <plate>
PLATE 003

> <well>
D3

> <supplier_cmpd_name>
Cytarabine

> <ctcr_id>
910

> <supplier_cmpd_id>
T1272

> <smiles>
OC[C@H]1OC([C@@H](O)[C@@H]1O)N2C=CC(=N)NC2=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Arabinofuranosylcytosine,Aracytidine,Cytarabina,Cytarabinoside,Spongocytidine,Arabitin,Aracytin,Aracytine,Arafcyt,Cytarabin,Depocyt,Erpalfa,3083-52-1,3083521,Alexan,Iretin,"Arabinoside C",Arabinosylc
ytosine,"Cytosine arabinose","Depocyt (liposomal)",C,1500217,CYTARABINE}

> <pdid>

> <targets>
{}

> <classes>
{antineoplastic,antiviral,antimetabolite}

> <pubchem_cids>
{114682}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    3.8964    0.7545    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    5.1996   -1.4928    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -2.5980   -6.0000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
   -0.0008   -6.0031    0.0000 O   0  0
   -0.0029   -7.5039    0.0000 C   0  0
   -1.3033   -8.2517    0.0000 C   0  0
    1.2946   -8.2566    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2991   -3.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1953   -6.0031    0.0000 C   0  0
   -6.4956   -5.2554    0.0000 O   0  0
   -5.1932   -7.5031    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 16 21  2  0
 21 12  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24  5  1  0
 24  9  2  0
 14 25  1  0
 25 26  1  0
 25 27  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23641

> <plate>
PLATE 003

> <well>
D4

> <supplier_cmpd_name>
Diacerein

> <ctcr_id>
4906

> <supplier_cmpd_id>
T1273

> <smiles>
CC(=O)Oc1cccc2C(=O)c3cc(cc(OC(C)=O)c3C(=O)c12)C(O)=O

> <pd_targets>
{CASP7,CASP3,KDM4E,HTT,HPGD,TP53,ALDH1A1,RORC,GLD-1,NAAA,MAPT,ALD,HSP90AA1,HSP90AB1,PKM,MAPK1,KMT2A,MEN1,LMNA,PYK,ABCC4,NR1H3,NR1H2,ALOX5,CYP1A2,CYP3A4,CYP3A43,CYP3A5,CYP3A7,CYP2E1,CYP2C9,CYP2D6}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Unclassified protein","Transcription factor","Other cytosolic protein","Other nuclear protein",Transporter,Protease,Eraser,Oxidoreductase,"Nuclear receptor",Hydrolase,K
inase,Reader,Transferase,"Primary active transporter","Cytochrome P450","Cysteine protease","Lysine demethylase","Nuclear hormone receptor subfamily 1","Protein Kinase",Bromodomain,"ATP-binding casset
te","Cytochrome P450 family 1","Cytochrome P450 family 3","Cytochrome P450 family 2","Cysteine protease CD clan","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group F","CMGC protei
n kinase group","ABCC subfamily","Nuclear hormone receptor subfamily 1 group H","Cytochrome P450 family 1A","Cytochrome P450 family 3A","Cytochrome P450 family 2E","Cytochrome P450 family 2C","Cytochr
ome P450 family 2D","Cysteine protease C14 family","Nuclear hormone receptor subfamily 1 group F member 3","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 1 group H member 3","Cy
tochrome P450 1A1","Cytochrome P450 3A4","Cytochrome P450 2E1","Cytochrome P450 2C9","Cytochrome P450 2D6","Cysteine protease C14A subfamily","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets",Transporters,"Peptidases and proteinases","Chromatin modifying enzymes","Eicosanoid turnover","Nuclear hormone receptors","Endocannabinoid turnover","2.7.1.4
0 Pyruvate kinases","Kinases (EC 2.7.x.x)","Heat shock proteins","ATP-binding cassette transporter family","Cytochrome P450","CD: Cysteine (C) Peptidases","1.14.11.- Histone demethylases","Prostagland
in synthases","1F. Retinoic acid-related orphans","<i>N</i>-Acylethanolamine turnover","CMGC: Containing CDK",MAPK,GSK3,"CLK families","ABCC subfamily","1H. Liver X receptor-like receptors",Lipoxygena
ses,"CYP1 family","CYP2 family: drug metabolising subset","C14: Caspase","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Programmed Cell Death","Gene expression (Transcription)",Metabolism,"Cell Cycle","Neuronal System","Immune System",Hemostasis,"Metabolism of proteins",Apoptosis,"RNA Polymerase II Transcription","Me
tabolism of lipids","Cell Cycle Checkpoints","Biological oxidations","Transmission across Chemical Synapses","Metabolism of carbohydrates","Innate Immune System",Mitotic,"Platelet activation","signali
ng and aggregation","Post-translational protein modification","Intrinsic Pathway for Apoptosis","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","G1/S DNA Da
mage Checkpoints","Phase I - Functionalization of compounds","Neurotransmitter release cycle","Neurotransmitter receptors and postsynaptic signal transmission","Glucose metabolism","Toll-like Receptor
 Cascades","M Phase","Mitotic G2-G2/M phases","Response to elevated platelet cytosolic Ca2+",SUMOylation,"Apoptotic factor-mediated response","Transcriptional Regulation by MECP2","Biosynthesis of DHA
-derived SPMs","p53-Dependent G1/S DNA damage checkpoint","Ethanol oxidation","Transcriptional regulation by RUNX3","Activation of NMDA receptors and postsynaptic events",Glycolysis,"Toll Like Recepto
r 5 (TLR5) Cascade","Mitotic Metaphase and Anaphase","G2/M Transition","Platelet degranulation","SUMO E3 ligases SUMOylate target proteins","Biosynthesis of DPA-derived SPMs","Cytochrome P450 - arrang
ed by substrate type","Cytochrome c-mediated apoptotic response","Regulation of MECP2 expression and activity","Biosynthesis of D-series resolvins","p53-Dependent G1 DNA Damage Response","RUNX3 Regula
tes Immune Response and Cell Migration","Post NMDA receptor activation events","MyD88 cascade initiated on plasma membrane","Mitotic Anaphase","Centrosome maturation","SUMOylation of intracellular rec
eptors","Biosynthesis of DPAn-3 SPMs",Xenobiotics,"Activation of caspases through apoptosome-mediated cleavage","Stabilization of p53","Activation of AMPK downstream of NMDARs","MAP kinase activation"
,"Nuclear Envelope (NE) Reassembly","Loss of proteins required for interphase microtubule organization from the centrosome","Biosynthesis of DPAn-3-derived 13-series resolvins","Aromatic amines can be
 N-hydroxylated or N-dealkylated by CYP1A2","CYP2E1 reactions","Autodegradation of the E3 ubiquitin ligase COP1","MAPK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclear Envelope 
(NE) Reformation","Loss of Nlp from mitotic centrosomes","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{IL1B}

> <broad_moa>
{"interleukin inhibitor"}

> <synonyms>
{Diacerein,13739-02-1,13739021,Diacetylrhein,Diacerhein,Artrodar,Fisiodar,"1,8-DIACETOXY-3-CARBOXYANTHRAQUINONE","1,8DIACETOXY3CARBOXYANTHRAQUINONE",DIACERIN,SF-277,SF277,"4,5-diacetyloxy-9,10-dioxoan
thracene-2-carboxylic acid","4,5diacetyloxy9,10dioxoanthracene2carboxylic acid",UNII-4HU6J11EL5,UNII4HU6J11EL5,"2-Anthracenecarboxylic acid","2Anthracenecarboxylic acid",4,5-bis(acetyloxy)-9,5bis(acet
yloxy)9,10,T1273,1502010,Prestw-1167}

> <pdid>
PD001435

> <targets>
{Interleukin Related}

> <classes>
{antiinflammatory,Immunology/Inflammation}

> <pubchem_cids>
{26248}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 33 37  0  0  1  0            999 V2000
    4.6313    0.6796    0.0000 C   0  0
    3.3312   -0.0685    0.0000 C   0  0
    2.0326    0.6831    0.0000 C   0  0  2  0  0  0
    3.2821    1.3995    0.0000 C   0  0
    3.2821    2.8989    0.0000 C   0  0
    1.5328    3.8485    0.0000 C   0  0
    0.4165    2.8656    0.0000 N   0  0
   -1.0329    3.0488    0.0000 C   0  0
   -1.6660    1.6994    0.0000 C   0  0
   -0.5665    0.6997    0.0000 C   0  0  1  0  0  0
   -0.5665   -0.7830    0.0000 C   0  0
   -1.9493   -1.2495    0.0000 N   0  0
   -2.4335   -2.6692    0.0000 C   0  0
   -2.7823    0.0000    0.0000 C   0  0
   -4.2817    0.1000    0.0000 C   0  0
   -4.8982    1.4328    0.0000 C   0  0
   -6.3922    1.5769    0.0000 O   0  0
   -7.2643    0.3565    0.0000 C   0  0
   -4.0318    2.6323    0.0000 C   0  0
   -2.5657    2.5157    0.0000 C   0  0
   -1.9493    1.1329    0.0000 C   0  0
    0.6997   -1.5161    0.0000 C   0  0  2  0  0  0
   -0.6257   -2.2184    0.0000 O   0  0
    2.0326   -0.7830    0.0000 C   0  0  2  0  0  0
    3.3301   -1.5369    0.0000 O   0  0
    3.3273   -3.0377    0.0000 C   0  0
    2.4602   -3.5358    0.0000 C   0  0
    4.6244   -3.7910    0.0000 O   0  0
    1.9918   -2.2373    0.0000 C   0  0
    1.9807   -3.2373    0.0000 O   0  0
    3.3001   -1.5018    0.0000 O   0  0
    4.5909   -2.2657    0.0000 C   0  0
    0.7331    1.4328    0.0000 C   0  0  2  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10  9  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 19 20  1  0
 20 21  2  0
 21 10  1  0
 21 14  1  0
 11 22  1  0
 22 23  1  1
 22 24  1  0
 24  3  1  0
 24 25  1  1
 25 26  1  0
 26 27  1  0
 26 28  2  0
 22 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 10 33  1  0
 33  3  1  0
 33  7  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23642

> <plate>
PLATE 003

> <well>
D5

> <supplier_cmpd_name>
Vindoline

> <ctcr_id>
2767

> <supplier_cmpd_id>
T2773

> <smiles>
CC[C@]12C=CCN3CC[C@]4(C(N(C)c5cc(OC)ccc45)[C@](O)([C@@H]1OC(C)=O)C(=O)OC)[C@H]23

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Vindoline,C25H32N2O6,2182-14-1,2182141,SPECTRUM1505004,SCHEMBL20932855,CCG-231693,CCG231693,AS-15196,AS15196,O453,T2773,1505004,VINDOLINE}

> <pdid>
PD000659

> <targets>
{Microtubule/Tubulin}

> <classes>
{CNS stimulant/depressant,antihyperglycaemic,Cell Cycle/DNA Damage,Cytoskeleton}

> <pubchem_cids>
{16667702}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 21 24  0  0  0  0            999 V2000
   -0.6923   -4.0811    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    2.5980    6.0000    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15  9  1  0
 15 16  2  0
 16  6  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21  2  1  0
 21  5  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23643

> <plate>
PLATE 003

> <well>
D6

> <supplier_cmpd_name>
Tanshinone I

> <ctcr_id>
1073

> <supplier_cmpd_id>
T2907

> <smiles>
Cc1coc2c3ccc4c(C)cccc4c3C(=O)C(=O)c12

> <pd_targets>
{CES2,MAPT,CES1,EED,EZH2,SUZ12,RAD51,ALD,RORC,PTPN6,POLB,PTPN11,BLM,PROTEASE,TGR,SKA,AKR1B1,EPAS1,HIF1A}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Epigenetic regulator","Unclassified protein","Transcription factor",Hydrolase,Writer,"Nuclear receptor",Phosphatase,Protease,Kinase,Oxidoreductase,"Protein methyltra
nsferase","Nuclear hormone receptor subfamily 1","Protein Phosphatase","Cysteine protease","Nuclear hormone receptor subfamily 1 group F","Tyrosine protein phosphatase","Cysteine protease PAC clan","N
uclear hormone receptor subfamily 1 group F member 3","Cysteine protease C3A subfamily"}

> <pathway_chembl>
{Enzymes,"Other protein targets",Receptors,Hydrolases,"Anti-infective targets","Nuclear hormone receptors","1.-.-.- Oxidoreductases","Viral protein targets","1F. Retinoic acid-related orphans","Corona
virus (CoV) proteins"}

> <pathway_reactome>
{Metabolism,"Neuronal System",Disease,"DNA Repair","Gene expression (Transcription)","Immune System","Biological oxidations","Transmission across Chemical Synapses","Infectious disease","DNA Double-St
rand Break Repair","RNA Polymerase II Transcription","Cytokine Signaling in Immune system","Base Excision Repair","Innate Immune System","Metabolism of lipids","Phase I - Functionalization of compound
s","Neurotransmitter receptors and postsynaptic signal transmission","SARS-CoV Infections","Homology Directed Repair","Generic Transcription Pathway","Interferon Signaling","Resolution of Abasic Sites
 (AP sites)","Toll-like Receptor Cascades","Metabolism of steroids","Activation of NMDA receptors and postsynaptic events","SARS-CoV-1 Infection","HDR through Homologous Recombination (HRR) or Single 
Strand Annealing (SSA)","Transcriptional regulation by RUNX3","Interferon alpha/beta signaling","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Toll Like Receptor 4 (TL
R4) Cascade","Metabolism of steroid hormones","Post NMDA receptor activation events","SARS-CoV-1 Genome Replication and Transcription","HDR through Homologous Recombination (HRR)","RUNX3 Regulates Imm
une Response and Cell Migration","Regulation of IFNA signaling","PCNA-Dependent Long Patch Base Excision Repair","MyD88-independent TLR4 cascade","Pregnenolone biosynthesis","Activation of AMPK downst
ream of NMDARs","Replication of the SARS-CoV-1 genome","Homologous DNA Pairing and Strand Exchange","TRIF(TICAM1)-mediated TLR4 signaling","Presynaptic phase of homologous DNA pairing and strand excha
nge","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon"}

> <broad_targets>
{IFNG}

> <broad_moa>
{"AP inhibitor"}

> <synonyms>
{"Tanshinone I",568-73-0,568730,"Tanshinone A","Tanshinon I",Tanshinone,"1,6-Dimethylphenanthro(1,2-b)furan-10,11-dione","1,6Dimethylphenanthro(1,2b)furan10,11dione",Tanshinone-I,TanshinoneI,UNII-03UU
H3J385,UNII03UUH3J385,C18H12O3,"1,6-dimethylnaphtho(1,2-g)(1)benzofuran-10,11-dione","1,6dimethylnaphtho(1,2g)(1)benzofuran10,11dione",MLS000697676,03UUH3J385,1,6-Dimethyl-phenan,6Dimethylphenan,T2907
,S2364}

> <pdid>
PD071636

> <targets>
{Others,Phospholipase}

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

> <pubchem_cids>
{114917}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 14 14  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4983    0.7413    0.0000 O   0  0
   -5.2029    2.9932    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  4 14  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23644

> <plate>
PLATE 003

> <well>
D7

> <supplier_cmpd_name>
Isoferulic acid

> <ctcr_id>
11034

> <supplier_cmpd_id>
T2889

> <smiles>
COc1c(cc(cc1)/C=C/C(=O)O)O

> <pd_targets>
{PMVK}

> <pathway_gtopdb>
{}

> <pathway_chembl>
{Enzymes,"Lanosterol biosynthesis pathway"}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Isoferulic acid","3-Hydroxy-4-methoxycinnamic acid","3Hydroxy4methoxycinnamic acid",537-73-5,537735,"Hesperetic acid",25522-33-2,25522332,"3-(3-Hydroxy-4-methoxyphenyl)acrylic acid","3(3Hydroxy4meth
oxyphenyl)acrylic acid",Isoferulate,"(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid","(2E)3(3hydroxy4methoxyphenyl)prop2enoic acid",(E)-3-(3-hydroxy-4-methoxyphenyl)ac,(E)3(3hydroxy4methoxyphenyl
)ac,T2889}

> <pdid>
PD006097

> <targets>
{"Adrenergic Receptor"}

> <classes>
{"GPCR/G Protein"}

> <pubchem_cids>
{736186}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 29 33  0  0  1  0            999 V2000
    2.6018   -5.9994    0.0000 C   0  0
    3.9008   -5.2492    0.0000 O   0  0
    3.9014   -3.7484    0.0000 C   0  0
    2.6012   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.8967   -0.7484    0.0000 C   0  0
    5.1969   -1.4963    0.0000 C   0  0
    6.4939   -0.7411    0.0000 O   0  0
    6.4894    0.7589    0.0000 C   0  0
    5.1993   -2.9963    0.0000 C   0  0
    6.4995   -3.7442    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.3114    2.9665    0.0000 C   0  0
    1.8032    3.1233    0.0000 O   0  0
    2.4133    1.7530    0.0000 C   0  0
    3.8805    1.4410    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.7124   -4.0030    0.0000 O   0  0
   -3.1022   -5.3733    0.0000 C   0  0
   -1.6105   -5.2165    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10  3  1  0
 10 11  1  0
 12  5  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
 17 18  2  0
 14 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  2  0
 27 28  1  0
 28 29  2  0
 29 12  1  0
 29 21  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23645

> <plate>
PLATE 003

> <well>
D8

> <supplier_cmpd_name>
4'-Demethylepipodophyllotoxin

> <ctcr_id>
2409

> <supplier_cmpd_id>
T2937

> <smiles>
COc1cc(cc(OC)c1O)[C@H]2C3C(COC3=O)[C@H](O)c4cc5OCOc5cc24

> <pd_targets>
{CYP3A4}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450","Cytochrome P450 family 3","Cytochrome P450 family 3A","Cytochrome P450 3A4"}

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

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

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{'DEMETHYLEPIPODOPHYLLOTOXI,NCGC00161927-01,NCGC0016192701,Spectrum2_000445,Spectrum2000445,Spectrum2-000445,"Spectrum2 000445",Spectrum3_001965,Spectrum3001965,Spectrum3-001965,"Spectrum3 001965",BSP
Bio_003565,BSPBio003565,BSPBio-003565,"BSPBio 003565",SPECTRUM1505328,SPBio_000490,SPBio000490,SPBio-000490,"SPBio 000490",CHEMBL1723729,SCHEMBL14478772,KBio3_002912,KBio3002912,KBio3-002912,"KBio3 00
2912",CCG-39962,CCG39962,NCGC00161927-02,NCGC0016192702,NCGC00161927-03,NCGC0016192703,BRD-A34380114-001-02-2,BRDA34380114001022,BRD-A34380114-001-03-0,BRDA34380114001030,T2S0029,T2937,1505328,4'-Deme
thylpodophyllotoxin,4'-Demethylepipodophyllotoxin,4'-DEMETHYLEPIPODOPHYLLOTOXIN}

> <pdid>
PD000934

> <targets>
{}

> <classes>
{antineoplastic}

> <pubchem_cids>
{6710769}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 43 48  0  0  0  0            999 V2000
    9.0976   -1.9616    0.0000 Br  0  0
   -3.7811    0.2108    0.0000 C   0  0
   -2.4780    0.9537    0.0000 C   0  0
   -1.1701    0.1892    0.0000 N   0  0
   -2.1650   -1.4293    0.0000 C   0  0
   -1.1841   -1.1841    0.0000 C   0  0
   -2.2982   -0.5465    0.0000 C   0  0
   -2.3052    0.7287    0.0000 C   0  0
   -1.1981    1.3733    0.0000 C   0  0
   -1.2076    2.8762    0.0000 O   0  0
   -2.5109    3.6188    0.0000 C   0  0
   -0.0841    0.7357    0.0000 C   0  0
   -0.0771   -0.5325    0.0000 C   0  0
    0.6796   -1.2822    0.0000 C   0  0
    1.9058   -1.0650    0.0000 C   0  0
   -0.0841    1.8497    0.0000 C   0  0
    2.4944    0.0841    0.0000 C   0  0
    3.7062   -0.8000    0.0000 O   0  0
    4.4632    2.0459    0.0000 C   0  0
    4.1059    3.2791    0.0000 C   0  0
    5.1426    4.3528    0.0000 O   0  0
    6.5968    3.9849    0.0000 C   0  0
    1.6536    3.2791    0.0000 C   0  0
    0.5255    2.7396    0.0000 C   0  0
    0.6937    1.5064    0.0000 C   0  0
    1.9198    1.2752    0.0000 C   0  0
    1.2787    2.6313    0.0000 O   0  0
    2.5224    2.3752    0.0000 C   0  0
    3.9889    2.0555    0.0000 O   0  0
    4.4459    0.6268    0.0000 C   0  0
   -2.6667   -1.4619    0.0000 O   0  0
   -3.1547   -2.8811    0.0000 C   0  0
   -2.1698   -4.0125    0.0000 O   0  0
   -4.6277   -3.1690    0.0000 C   0  0
   -5.6107   -2.0360    0.0000 C   0  0
   -7.0834   -2.3207    0.0000 C   0  0
   -7.5732   -3.7385    0.0000 C   0  0
   -6.5902   -4.8716    0.0000 C   0  0
   -5.1175   -4.5868    0.0000 C   0  0
   -4.1364   -5.7226    0.0000 N   0  0
   -4.6285   -7.1404    0.0000 C   0  0
   -3.6479   -8.2755    0.0000 O   0  0
   -6.1017   -7.4225    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13  6  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16  4  1  0
 16 12  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 12  1  0
 25 26  1  0
 26 17  1  0
 26 27  1  0
 26 28  1  0
 28 23  1  0
 28 29  1  0
 29 30  1  0
  6 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 34  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23646

> <plate>
PLATE 003

> <well>
D9

> <supplier_cmpd_name>
Lappaconitine

> <ctcr_id>
635

> <supplier_cmpd_id>
T2806

> <smiles>
Br.CCN1CC2(CCC(OC)C34C2CC(C13)C5(O)CC(OC)C6CC4C5(O)C6OC)OC(=O)c7ccccc7NC(=O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"sodium channel blocker"}

> <synonyms>
{"Lappaconitine hydrobromide",97792-45-5,97792455,"Lappaconite HBr","Lappaconite Hydrobromide","Lappaconitine hydrobromide;Allapinin",BCP27654,CA0154,DB-057685,DB057685,T2806,T6560,S2387,Lappaconitine
}

> <pdid>
PD050065

> <targets>
{Others,P2X Receptor}

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

> <pubchem_cids>
{19429219}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
   -0.0133   -5.9950    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    1.2935   -3.7495    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    6.4971    0.7567    0.0000 O   0  0
    5.1945    3.0046    0.0000 C   0  0
    6.4923    3.7567    0.0000 O   0  0
    3.8943    3.7525    0.0000 C   0  0
    3.8919    5.2525    0.0000 O   0  0
    2.5964    3.0004    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    5.1932   -3.0130    0.0000 O   0  0
    3.8864   -5.2585    0.0000 C   0  0
    5.1828   -6.0130    0.0000 O   0  0
    2.5847   -6.0040    0.0000 C   0  0
    2.5796   -7.5040    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16  9  1  0
 16 17  1  0
 17  6  1  0
 17 18  2  0
  7 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 27 19  1  0
  4 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32  2  1  0
 32 33  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23647

> <plate>
PLATE 003

> <well>
D10

> <supplier_cmpd_name>
Myricetrin

> <ctcr_id>
4234

> <supplier_cmpd_id>
T2757

> <smiles>
CC1OC(OC2=C(Oc3cc(O)cc(O)c3C2=O)c4cc(O)c(O)c(O)c4)C(O)C(O)C1O

> <pd_targets>
{GAA,MPI,FFP,POS-1,AURKB,MAPT,ALD,POLB,RECQL,KDM4E,TDP1,ALDH1A1,MEX-5,P4HB,L3MBTL1,REP}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Other cytosolic protein","Epigenetic regulator",Hydrolase,Isomerase,Transferase,Kinase,Eraser,Oxidoreductase,Reader,"Protein Kinase","Lysine demethylase","Methyl-lysine
/arginine binding protein","Other protein kinase group","Jumonji domain-containing","MBT domain","Other protein kinase AUR family"}

> <pathway_chembl>
{Enzymes,Receptors,"3.2.1.- Glycosidases","Catalytic receptors","Chromatin modifying enzymes","Receptor kinases","1.14.11.- Histone demethylases","Other protein kinases","Aurora kinase (Aur) family","
Other protein targets","Anti-infective targets","Viral protein targets","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{Disease,"Metabolism of proteins","Cell Cycle","Neuronal System","DNA Repair",Metabolism,"Immune System","Gene expression (Transcription)","Diseases of metabolism","Post-translational protein modifica
tion",Mitotic,"Transmission across Chemical Synapses","Base Excision Repair","DNA Double-Strand Break Repair","Biological oxidations","Cytokine Signaling in Immune system","RNA Polymerase II Transcrip
tion","Diseases of carbohydrate metabolism","Asparagine N-linked glycosylation","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Resolution of Abasic Sites (AP sites)","Non
homologous End-Joining (NHEJ)","Phase I - Functionalization of compounds","Signaling by Interleukins","Generic Transcription Pathway","Glycogen storage diseases","Biosynthesis of the N-glycan precurso
r (dolichol lipid-linked oligosaccharide","LLO) and transfer to a nascent protein","Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic events","Resolution of AP sites via t
he multiple-nucleotide patch replacement pathway","Ethanol oxidation","Interleukin-12 family signaling","Transcriptional Regulation by TP53","Glycogen storage disease type II (GAA)","Synthesis of subs
trates in N-glycan biosythesis","Mitotic Anaphase","Post NMDA receptor activation events","PCNA-Dependent Long Patch Base Excision Repair","Interleukin-12 signaling","Regulation of TP53 Activity","Syn
thesis of GDP-mannose","Separation of Sister Chromatids","Activation of AMPK downstream of NMDARs","Regulation of TP53 Activity through Methylation","Infectious disease","SARS-CoV Infections","SARS-Co
V-2 Infection","SARS-CoV-2 Genome Replication and Transcription","Replication of the SARS-CoV-2 genome"}

> <broad_targets>
{NOS1,PRKCA}

> <broad_moa>
{"PKC inhibitor"}

> <synonyms>
{"Myricetin 3-rhamnoside","Myricetin 3rhamnoside",MLS000737865,"Rhamnoside,myricetin-3","Rhamnoside,myricetin3","Myricetin 3-O-L-rhamnoside","Myricetin 3OLrhamnoside",SMR000528196,"Myricitrin (8CI)",N
SC-19803,NSC19803,"Flavone,3,3',4',5,5',7-hexahydroxy-,3-rhamnoside","Flavone,3,3',4',5,5',7hexahydroxy,3rhamnoside",CHEMBL1599224,SCHEMBL13240936,SCHEMBL22788153,cid_5352000,cid5352000,cid-5352000,"c
id 5352000",Myr,T2757,S2327,"NSC 19803",Myricetrin,Myricitrin,MYRICITRIN}

> <pdid>
PD021617

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5352000}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 19 22  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 N   0  3  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    1.2990   -3.7500    0.0000 C   0  0
    2.5981   -3.0000    0.0000 C   0  0
    2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 O   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
    2.5981    0.0000    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  9  8  1  1
 10  9  1  1
 10  1  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13  1  1  0
  7 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
  6 18  1  6
  1 19  1  6
M  CHG  2   1   1  19  -1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23648

> <plate>
PLATE 003

> <well>
D11

> <supplier_cmpd_name>
Oxysophocarpine

> <ctcr_id>
12773

> <supplier_cmpd_id>
T2786

> <smiles>
[N@+]12(CCC[C@@H]3[C@@H]4N(C[C@@H]([C@H]13)CCC2)C(=O)C=CC4)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ZINC238809354,T2786,Oxysophocarpine}

> <pdid>
PD056394

> <targets>
{PGE2,Others}

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

> <pubchem_cids>
{124708540}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 24 27  0  0  1  0            999 V2000
    2.8072    3.3475    0.0000 C   0  0
    1.3212    3.5516    0.0000 O   0  0
    0.4000    2.3700    0.0000 C   0  0
   -1.3200    2.3700    0.0000 C   0  0
   -1.8800    1.2700    0.0000 C   0  0  2  0  0  0
   -1.8800   -1.6000    0.0000 C   0  0  2  0  0  0
   -0.4900   -1.3900    0.0000 C   0  0
    0.6400   -1.9000    0.0000 C   0  0
    2.1400   -2.0600    0.0000 C   0  0
    3.0300   -0.8600    0.0000 C   0  0
    2.4400    0.5100    0.0000 C   0  0
    3.3408    1.7104    0.0000 O   0  0
    4.8301    1.5314    0.0000 C   0  0
    0.9400    0.6800    0.0000 C   0  0
    0.5439    1.5982    0.0000 O   0  0
    0.0400   -0.5200    0.0000 C   0  0
   -1.3800    0.0000    0.0000 C   0  0  1  0  0  0
   -2.6800   -0.9700    0.0000 C   0  0
   -3.9200   -1.1100    0.0000 C   0  0
   -2.9700   -2.4500    0.0000 N   0  0
   -3.1881   -3.9341    0.0000 C   0  0
    0.2000    0.0000    0.0000 C   0  0
    0.8600    1.1200    0.0000 C   0  0
    1.8560    1.0302    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  5  4  1  1
  5  6  1  0
  6  7  1  6
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  2  0
 16  8  1  0
 17 16  1  1
 17  5  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20  6  1  0
 20 21  1  0
 17 22  1  0
 22 23  1  0
 23  3  1  0
 23 24  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23649

> <plate>
PLATE 003

> <well>
E2

> <supplier_cmpd_name>
Sinomenine

> <ctcr_id>
3742

> <supplier_cmpd_id>
T2726

> <smiles>
COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3C)CC1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"angiogenesis inhibitor"}

> <synonyms>
{Sinomenine,115-53-7,115537,Cucoline,Kukoline,Coculine,"Sabianine A","CCRIS 1550",UNII-63LT81K70N,UNII63LT81K70N,CHEBI:9163,CHEMBL248095,63LT81K70N,SNM,SR-05000002170,SR05000002170,"EINECS 204-094-6",
"EINECS 2040946","BRN 0095280","Sinomenine,(S)","Sinomenine (Cucoline)",Spectrum2_001242,Spectrum2001242,Spectrum2-001242,"Spectrum2 001242",Spectrum3,T2726,T2921,NSC785175,1505253,"Sinomenine hydroch
loride",SINOMENINE}

> <pdid>
PD000544

> <targets>
{Apoptosis,Autophagy,NF-ºB,Opioid Receptor}

> <classes>
{antiinflammatory,LD50 (po) 580 mg/kg,(ip) 285 mg/kg(mouse),analgesic,weak abortifacient,immunosuppressant,Apoptosis,Autophagy,GPCR/G Protein,Neuronal Signaling,NF-ºB}

> <pubchem_cids>
{5459308}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 49 48  0  0  1  0            999 V2000
    1.9393   -5.1194    0.0000 O   0  0
    2.6950   -4.4644    0.0000 C   0  0  1  0  0  0
    4.1618   -4.7781    0.0000 C   0  0  2  0  0  0
    4.7702   -6.1492    0.0000 O   0  0
    4.9134   -3.4800    0.0000 C   0  0  2  0  0  0
    3.9111   -2.3640    0.0000 O   0  0
    2.5951   -3.0043    0.0000 C   0  0  2  0  0  0
    1.2945   -3.7533    0.0000 C   0  0
    1.2928   -4.7533    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -3.8990   -0.7455    0.0000 O   0  0
   -5.2003   -1.4932    0.0000 C   0  0  2  0  0  0
   -6.4994   -0.7433    0.0000 C   0  0  2  0  0  0
   -6.4994    0.7567    0.0000 O   0  0
   -7.7985   -1.4932    0.0000 C   0  0  1  0  0  0
   -9.0975   -0.7432    0.0000 O   0  0
   -7.7985   -2.9932    0.0000 C   0  0  2  0  0  0
   -6.4995   -3.7433    0.0000 C   0  0  2  0  0  0
   -5.2004   -2.9933    0.0000 O   0  0
   -6.5026   -5.2441    0.0000 C   0  0
   -7.8034   -5.9926    0.0000 O   0  0
   -7.8065   -7.4935    0.0000 C   0  0  1  0  0  0
   -6.5075   -8.2436    0.0000 O   0  0
   -6.5076   -9.7436    0.0000 C   0  0  2  0  0  0
   -5.2063  -10.4914    0.0000 C   0  0
   -3.9083   -9.7396    0.0000 O   0  0
   -7.8067  -10.4936    0.0000 C   0  0  2  0  0  0
   -7.8067  -11.9936    0.0000 O   0  0
   -9.1057   -9.7435    0.0000 C   0  0  2  0  0  0
  -10.4047  -10.4934    0.0000 O   0  0
   -9.1056   -8.2435    0.0000 C   0  0  1  0  0  0
  -10.4046   -7.4935    0.0000 O   0  0
   -9.0975   -3.7432    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    6.4040   -3.3284    0.0000 C   0  0
    7.2824   -4.5443    0.0000 O   0  0
   17.2829   -4.4968    0.0000 O   0  0
   14.7829   -4.4968    0.0000 O   0  0
   12.2829   -4.4968    0.0000 O   0  0
    9.7829   -4.4968    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  1
  8  9  1  0
  7 10  1  0
 11 10  1  1
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 11  1  0
 17 19  1  6
 19 20  1  0
 21 20  1  1
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 21  1  0
 27 29  1  6
 29 30  1  0
 31 30  1  1
 31 32  1  0
 32 33  1  0
 33 34  1  6
 34 35  1  0
 33 36  1  0
 36 37  1  6
 36 38  1  0
 38 39  1  6
 38 40  1  0
 40 31  1  0
 40 41  1  1
 26 42  1  6
 16 43  1  1
  5 44  1  6
 44 45  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23650

> <plate>
PLATE 003

> <well>
E3

> <supplier_cmpd_name>
D-Stachyose tetrahydrate

> <ctcr_id>
11309

> <supplier_cmpd_id>
T2713

> <smiles>
O[C@H]1[C@H](O)[C@H](O[C@@]1(CO)O[C@@H]1[C@H](O)[C@@H](O)[C@@H]([C@H](O1)CO[C@@H]1[C@H](O)[C@@H](O)[C@H]([C@H](O1)CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O)O)CO.O.O.O.O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"STACHYOSE TETRAHYDRAT","Stachyose tetrahydrate","stachyose hydrate","Stachyose hydrate(1:x)","Stachyose (tetrahydrate)",10094-58-3,10094583,54261-98-2,54261982,STACHYOSETETRAHYDRATE,s5102,AKOS025311
600,CCG-270424,CCG270424,HY-113529,HY113529,CS-0062651,CS0062651,W-106081,W106081,W-200640,W200640,T3S0309,T2713,Raffinose,"D-Stachyose tetrahydrate"}

> <pdid>
PD039539

> <targets>
{Others,Apoptosis}

> <classes>
{Others,Apoptosis}

> <pubchem_cids>
{2724335}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 43 46  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -7.8059    2.9863    0.0000 O   0  0
   -9.0971    0.7319    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 C   0  0
  -10.3875   -1.5257    0.0000 O   0  0
  -10.3802   -3.0265    0.0000 C   0  0  2  0  0  0
   -9.0760   -3.7676    0.0000 O   0  0
   -9.0656   -5.2676    0.0000 C   0  0  2  0  0  0
   -7.7592   -6.0063    0.0000 C   0  0
   -6.4664   -5.2455    0.0000 O   0  0
  -10.3594   -6.0265    0.0000 C   0  0  1  0  0  0
  -10.3490   -7.5265    0.0000 O   0  0
  -11.6636   -5.2855    0.0000 C   0  0  2  0  0  0
  -12.9574   -6.0445    0.0000 O   0  0
  -11.6740   -3.7856    0.0000 C   0  0  1  0  0  0
  -12.9805   -3.0469    0.0000 O   0  0
  -14.2739   -3.8082    0.0000 C   0  0  2  0  0  0
  -14.2583   -5.3082    0.0000 O   0  0
  -15.5495   -6.0717    0.0000 C   0  0  1  0  0  0
  -15.5339   -7.5716    0.0000 C   0  0
  -16.8563   -5.3352    0.0000 C   0  0  2  0  0  0
  -18.1474   -6.0987    0.0000 O   0  0
  -16.8719   -3.8353    0.0000 C   0  0  1  0  0  0
  -18.1787   -3.0989    0.0000 O   0  0
  -15.5807   -3.0718    0.0000 C   0  0  1  0  0  0
  -15.5964   -1.5719    0.0000 O   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 C   0  0
   -5.1923   -1.5047    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 17 16  1  6
 17 18  1  0
 18 19  1  0
 19 20  1  6
 20 21  1  0
 19 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  6
 24 26  1  0
 26 17  1  0
 26 27  1  1
 28 27  1  6
 28 29  1  0
 29 30  1  0
 30 31  1  1
 30 32  1  0
 32 33  1  6
 32 34  1  0
 34 35  1  1
 34 36  1  0
 36 28  1  0
 36 37  1  1
 15 38  1  0
 38 39  2  0
 39 11  1  0
 39 40  1  0
  6 41  1  0
 41 42  2  0
 42  3  1  0
 42 43  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23651

> <plate>
PLATE 003

> <well>
E4

> <supplier_cmpd_name>
Neohesperidin Dihydrochalcone

> <ctcr_id>
7201

> <supplier_cmpd_id>
T2767

> <smiles>
COc1ccc(CCC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc2O)cc1O

> <pd_targets>
{ALDH1A1}

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

> <pathway_chembl>
{}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Ethanol oxidation"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"neohesperidin dihydrochalcone",20702-77-6,20702776,Nhdc,"Neohesperidin dc","Neohesperidin dhc","Neohesperidine dihydrochalcone",Neohesperidine,UNII-3X476D83QV,UNII3X476D83QV,"Neosperidin dihydrochal
cone","neohesperidin dihydrochalone",Neohesperidin-dihydroch,Neohesperidindihydroch,S2331,"Neohesperidin Dihydrochalcone (Nhdc)"}

> <pdid>
PD001601

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{30231}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 41 44  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0  2  0  0  0
    1.3092    5.2494    0.0000 C   0  0  1  0  0  0
    0.0127    6.0039    0.0000 O   0  0
    2.6108    5.9949    0.0000 C   0  0  2  0  0  0
    2.6160    7.4949    0.0000 O   0  0
    3.9072    5.2405    0.0000 C   0  0  1  0  0  0
    5.2080    5.9891    0.0000 C   0  0
    5.2111    7.4890    0.0000 O   0  0
    3.9020    3.7405    0.0000 O   0  0
    2.6004    2.9949    0.0000 C   0  0  1  0  0  0
    2.5984    1.4941    0.0000 O   0  0
    3.8966    0.7411    0.0000 C   0  0
    3.8968   -0.7589    0.0000 C   0  0
    5.1959   -1.5089    0.0000 C   0  0
    5.1959   -3.0089    0.0000 O   0  0
    6.4949   -0.7588    0.0000 C   0  0
    7.7962   -1.5065    0.0000 C   0  0
    7.7989   -3.0065    0.0000 O   0  0
    9.0948   -0.7542    0.0000 C   0  0
   10.3962   -1.5019    0.0000 C   0  0
   11.6948   -0.7495    0.0000 C   0  0
   12.9966   -1.4949    0.0000 C   0  0
   14.2930   -0.7404    0.0000 C   0  0
   14.2877    0.7596    0.0000 C   0  0
   15.5841    1.5141    0.0000 O   0  0
   12.9860    1.5051    0.0000 C   0  0
   11.6896    0.7505    0.0000 C   0  0
    6.4948    0.7412    0.0000 C   0  0
    7.7938    1.4912    0.0000 O   0  0
    5.1957    1.4911    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  6
  6  5  1  6
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  1  1
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15  6  1  0
 15 16  1  1
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 26  1  0
 21 33  1  0
 33 34  1  0
 33 35  2  0
 35 17  1  0
  4 36  1  0
 36 37  1  1
 36 38  1  0
 38 39  1  1
 38 40  1  0
 40  2  1  0
 40 41  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23652

> <plate>
PLATE 003

> <well>
E5

> <supplier_cmpd_name>
Naringin dihydrochalcone

> <ctcr_id>
7493

> <supplier_cmpd_id>
T2761

> <smiles>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc3cc(O)c(C(=O)CCc4ccc(O)cc4)c(O)c3)[C@H](O)[C@H](O)[C@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"cytochrome P450 inhibitor"}

> <synonyms>
{"naringin dihydrochalcone",18916-17-1,18916171,UNII-7233QDO0QW,UNII7233QDO0QW,7233QDO0QW,"FEMA no. 4495",naringin-dihydrochalcone,naringindihydrochalcone,"EC 700-320-7","EC 7003207",SCHEMBL3119273,"P
hloretin, 4'-(2-O-alpha-L-rhamno-beta-D-glucopyranoside)","Phloretin, 4'(2OalphaLrhamnobetaDglucopyranoside)",HY-N0119,HYN0119,"naringin dihydrochalco",S2389,"Naringin Dihydrochalcone",Naringin}

> <pdid>
PD021641

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{9894584}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 28 30  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3092    5.2494    0.0000 C   0  0
    2.6108    5.9949    0.0000 C   0  0
    2.6160    7.4949    0.0000 O   0  0
    3.9072    5.2405    0.0000 C   0  0
    3.9020    3.7405    0.0000 C   0  0
    5.1976    2.9829    0.0000 C   0  0
    5.1903    1.4821    0.0000 C   0  0
    6.4859    0.7245    0.0000 C   0  0
    6.4808   -0.7755    0.0000 C   0  0
    7.7772   -1.5300    0.0000 C   0  0
    9.0789   -0.7845    0.0000 C   0  0
   10.3753   -1.5390    0.0000 O   0  0
    9.0841    0.7155    0.0000 C   0  0
    7.7877    1.4700    0.0000 C   0  0
    2.6004    2.9949    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 15  1  0
 12 22  2  0
 22  7  1  0
  5 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  1  6
 25 27  1  0
 27  3  1  0
 27 28  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23653

> <plate>
PLATE 003

> <well>
E6

> <supplier_cmpd_name>
Piceid

> <ctcr_id>
5940

> <supplier_cmpd_id>
T2938

> <smiles>
OC[C@H]1O[C@@H](Oc2cc(O)cc(\C=C\c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O

> <pd_targets>
{MAPT,KDM4E,MAPK1,AKR1B1,PRKCZ,GAA,POLB}

> <pathway_gtopdb>
{"Other cytosolic protein","Epigenetic regulator",Enzyme,Eraser,Kinase,Oxidoreductase,Hydrolase,"Lysine demethylase","Protein Kinase","Jumonji domain-containing","CMGC protein kinase group","AGC prote
in kinase group","CMGC protein kinase MAPK family","AGC protein kinase PKC family","CMGC protein kinase ERK1","AGC protein kinase PKC iota subfamily"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","1.-.-.- Oxidoreductases","3.2.1.- Glycosidases","1.14.11.- Histone demethylases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","AGC: Co
ntaining PKA",PKG,"PKC families","Mitogen-activated protein kinases (MAP kinases)","Protein kinase C (PKC) family","ERK subfamily","Iota subfamily"}

> <pathway_reactome>
{"Neuronal System","Immune System",Metabolism,"Signal Transduction",Disease,"DNA Repair","Transmission across Chemical Synapses","Innate Immune System","Metabolism of lipids","Signaling by Nuclear Rec
eptors","Diseases of metabolism","Base Excision Repair","Neurotransmitter receptors and postsynaptic signal transmission","Toll-like Receptor Cascades","Metabolism of steroids","ESR-mediated signaling
","Diseases of carbohydrate metabolism","Resolution of Abasic Sites (AP sites)","Activation of NMDA receptors and postsynaptic events","Toll Like Receptor 5 (TLR5) Cascade","Metabolism of steroid horm
ones","Extra-nuclear estrogen signaling","Glycogen storage diseases","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Post NMDA receptor activation events","MyD88 cascad
e initiated on plasma membrane","Pregnenolone biosynthesis","Estrogen-stimulated signaling through PRKCZ","Glycogen storage disease type II (GAA)","PCNA-Dependent Long Patch Base Excision Repair","Act
ivation of AMPK downstream of NMDARs","MAP kinase activation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{ICAM1}

> <broad_moa>
{"ICAM1 expression inhibitor"}

> <synonyms>
{Polydatin,Piceid,65914-17-2,65914172,"65914 17 2",Trans-Piceid,TransPiceid,"Trans Piceid",27208-80-6,27208806,"27208 80 6","3,4,5-Trihydroxystilbene-3-beta-monoglucoside","3,4,5Trihydroxystilbene3bet
amonoglucoside",3,4,"5 Trihydroxystilbene 3 beta",S2391,SAM001246720,Quercetin(Sophoretin),CPD000466371}

> <pdid>
PD001688

> <targets>
{"PI3K / PKC / Src-bcr-Abl",Apoptosis,Autophagy,Mitophagy}

> <classes>
{Apoptosis,Autophagy}

> <pubchem_cids>
{5281718}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 12 12  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2946    3.7531    0.0000 O   0  0
   -1.3032    3.7490    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  2  1  0
  8  9  1  0
  4 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23654

> <plate>
PLATE 003

> <well>
E7

> <supplier_cmpd_name>
Shikimic Acid

> <ctcr_id>
7511

> <supplier_cmpd_id>
T2739

> <smiles>
O[C@@H]1CC(=CC(O)C1O)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"Bracken fern toxic component","Shikimic acid (Shikimate)",CHEMBL3348832,SCHEMBL13577074,s2356,AKOS022168216,CCG-266383,CCG266383,NCGC00346598-01,NCGC0034659801,SW219961-1,SW2199611,"(5R)-3,4,5-trihy
droxycyclohexene-1-carboxylic acid","(5R)3,4,5trihydroxycyclohexene1carboxylic acid",S2356,"Shikimic Acid"}

> <pdid>
PD001329

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{49867941}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 25 29  0  0  1  0            999 V2000
    5.9856   -0.5337    0.0000 C   0  0
    4.9181    0.5201    0.0000 C   0  0
    3.4746    0.1241    0.0000 C   0  0
    2.8334   -1.0961    0.0000 C   0  0
    1.7373   -0.5377    0.0000 C   0  0  2  0  0  0
    3.9710    1.7373    0.0000 C   0  0
    2.6473    1.9855    0.0000 N   0  0  1  0  0  0
    1.7993    3.1230    0.0000 C   0  0
    0.3102    3.1023    0.0000 C   0  0
   -0.5584    1.9027    0.0000 C   0  0
    0.0000    0.5584    0.0000 C   0  0
   -1.0961   -0.4757    0.0000 N   0  0
   -2.4818    0.0000    0.0000 C   0  0
   -3.4332   -1.1582    0.0000 C   0  0
   -4.7776   -0.8893    0.0000 C   0  0
   -5.2119    0.4550    0.0000 C   0  0
   -4.2605    1.4891    0.0000 C   0  0
   -2.8955    1.1582    0.0000 C   0  0
    1.0134    0.1448    0.0000 C   0  0  1  0  0  0
    0.4550   -0.9927    0.0000 C   0  0
    2.2750    0.8480    0.0000 C   0  0  1  0  0  0
    2.2131   -0.7532    0.0000 C   0  0
    3.5910   -0.1603    0.0000 O   0  0
    2.0380   -2.2437    0.0000 O   0  0
    3.2400   -3.1410    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  5  4  1  1
  5  6  1  0
  7  6  1  6
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 10  1  0
 18 13  1  0
 11 19  1  0
 19 20  1  0
 20  5  1  0
 19 21  1  0
 21  3  1  6
 21  7  1  0
 19 22  1  1
 22 23  2  0
 22 24  1  0
 24 25  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23655

> <plate>
PLATE 003

> <well>
E8

> <supplier_cmpd_name>
Catharanthine

> <ctcr_id>
4209

> <supplier_cmpd_id>
T2782

> <smiles>
CCC1=C[C@@H]2C[N@]3CCc4c([nH]c5ccccc45)[C@@](C2)([C@@H]13)C(=O)OC

> <pd_targets>
{KMT2A,MEN1,BCHE,TRPM8,TRPA1,CACNA1C,TRPV1}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Ion channel",Reader,Hydrolase,"Voltage-gated ion channel",Bromodomain,"Transient receptor potential channel","Voltage-gated calcium channel"}

> <pathway_chembl>
{Enzymes,"Ion channels","Acetylcholine turnover","Voltage-gated ion channels","Transient Receptor Potential channels","Voltage-gated calcium channels"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Developmental Biology","Metabolism of lipids","Ion channel transport","Nervous system development","Phospholipid metabolism","Stimuli-sensing channels","Axo
n guidance","Glycerophospholipid biosynthesis","TRP channels","NCAM signaling for neurite out-growth","Synthesis of PC","NCAM1 interactions"}

> <broad_targets>
{}

> <broad_moa>
{"tubulin polymerization inhibitor"}

> <synonyms>
{RESTW18,Catharanthine,2468-21-5,2468215,UNII-WT0YJV846J,UNIIWT0YJV846J,WT0YJV846J,CHEMBL2163793,(+)-Catharanthine,(+)Catharanthine,"Catharanthine Base","EINECS 219-586-6","EINECS 2195866",CHEBI:3469,
"Catharanthine, >=95 (HPLC)",HMS2095F15,HMS3652A13,HMS3712F15,HMS3885K13,BDBM50396009,MFCD01753356,s3202,ZINC5,T3023,T2782,Prestw-187,"Catharanthine sulfate"}

> <pdid>
PD012035

> <targets>
{Calcium Channel}

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

> <pubchem_cids>
{5458190}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 24 27  0  0  1  0            999 V2000
    2.8072    3.3475    0.0000 C   0  0
    1.3212    3.5516    0.0000 O   0  0
    0.4000    2.3700    0.0000 C   0  0
   -1.3200    2.3700    0.0000 C   0  0
   -1.8800    1.2700    0.0000 C   0  0  2  0  0  0
   -1.8800   -1.6000    0.0000 C   0  0  2  0  0  0
   -0.4900   -1.3900    0.0000 C   0  0
    0.6400   -1.9000    0.0000 C   0  0
    2.1400   -2.0600    0.0000 C   0  0
    3.0300   -0.8600    0.0000 C   0  0
    2.4400    0.5100    0.0000 C   0  0
    3.3408    1.7104    0.0000 O   0  0
    4.8301    1.5314    0.0000 C   0  0
    0.9400    0.6800    0.0000 C   0  0
    0.5439    1.5982    0.0000 O   0  0
    0.0400   -0.5200    0.0000 C   0  0
   -1.3800    0.0000    0.0000 C   0  0  1  0  0  0
   -2.6800   -0.9700    0.0000 C   0  0
   -3.9200   -1.1100    0.0000 C   0  0
   -2.9700   -2.4500    0.0000 N   0  0
   -3.1881   -3.9341    0.0000 C   0  0
    0.2000    0.0000    0.0000 C   0  0
    0.8600    1.1200    0.0000 C   0  0
    1.8560    1.0302    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  5  4  1  1
  5  6  1  0
  6  7  1  6
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  2  0
 16  8  1  0
 17 16  1  1
 17  5  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20  6  1  0
 20 21  1  0
 17 22  1  0
 22 23  1  0
 23  3  1  0
 23 24  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23656

> <plate>
PLATE 003

> <well>
E9

> <supplier_cmpd_name>
Sinomenine hydrochloride

> <ctcr_id>
3742

> <supplier_cmpd_id>
T2921

> <smiles>
COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3C)CC1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"angiogenesis inhibitor"}

> <synonyms>
{Sinomenine,115-53-7,115537,Cucoline,Kukoline,Coculine,"Sabianine A","CCRIS 1550",UNII-63LT81K70N,UNII63LT81K70N,CHEBI:9163,CHEMBL248095,63LT81K70N,SNM,SR-05000002170,SR05000002170,"EINECS 204-094-6",
"EINECS 2040946","BRN 0095280","Sinomenine,(S)","Sinomenine (Cucoline)",Spectrum2_001242,Spectrum2001242,Spectrum2-001242,"Spectrum2 001242",Spectrum3,T2726,T2921,NSC785175,1505253,"Sinomenine hydroch
loride",SINOMENINE}

> <pdid>
PD000544

> <targets>
{Apoptosis,Autophagy,NF-ºB,Opioid Receptor}

> <classes>
{antiinflammatory,LD50 (po) 580 mg/kg,(ip) 285 mg/kg(mouse),analgesic,weak abortifacient,immunosuppressant,Apoptosis,Autophagy,GPCR/G Protein,Neuronal Signaling,NF-ºB}

> <pubchem_cids>
{5459308}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 13 13  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    1.3170    2.2180    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
   -1.2999    2.2084    0.0000 C   0  0
   -1.2998    3.7084    0.0000 O   0  0
   -2.5993    1.4590    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9  2  1  0
  9 10  1  6
  4 11  1  0
 11 12  1  0
 11 13  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23657

> <plate>
PLATE 003

> <well>
E10

> <supplier_cmpd_name>
Quinic acid

> <ctcr_id>
478

> <supplier_cmpd_id>
T2958

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

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"quinic acid","D-(-)-Quinic acid","D()Quinic acid",77-95-2,77952,quinate,"Chinic acid",Chinasaure,"(-)-quinic acid","()quinic acid","D-QUINIC ACID","DQUINIC ACID","Kinic acid","L-Quinic acid","LQuini
c acid",L-Quinate,LQuinate,"Rel-Quinic Acid","RelQuinic Acid",UNII-058C04BGYI,UNII058C04BGYI,MFCD00003864,(3r,5r)-1,5r)1,3,4,5-tetrahydroxycyclohexanecarboxylic,5tetrahydroxycyclohexanecarboxylic,T295
8,NSC1115,NSC59258,310018,"Quinic acid","QUINIC ACID"}

> <pdid>
PD001962

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{6508}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 17 17  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -0.0093    6.0025    0.0000 O   0  0
   -2.6071    5.9984    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8983   -0.7459    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3032   -3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  5 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
 15  3  1  0
 15 16  1  0
 16 17  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23658

> <plate>
PLATE 003

> <well>
E11

> <supplier_cmpd_name>
3,4,5-Trimethoxycinnamic acid

> <ctcr_id>
506

> <supplier_cmpd_id>
T2983

> <smiles>
COc1cc(\C=C\C(O)=O)cc(OC)c1OC

> <pd_targets>
{HSD17B10,KDM4E,HTR2C,ALDH1A1,HTR1A,HPGD}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Membrane receptor",Oxidoreductase,Eraser,"Family A G protein-coupled receptor","Lysine demethylase","Small molecule receptor (family A GPCR)","Jumonji domain-containing
","Monoamine receptor","Serotonin receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","G protein-coupled receptors","Eicosanoid turnover","1.14.11.- Histone demethylases","5-Hydroxytryptamine receptors","Prostaglandin synthases"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Metabolism of amino acids and derivatives","Signaling by GPCR","Biological oxidations","Metabolism of lipids","Branched-chain amino acid catabolism","GPCR ligand bin
ding","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Class A/1 (Rhodopsin-like receptors)","Ethanol oxidation","Biosynthesis of DHA-derived SPM
s","Amine ligand-binding receptors","Biosynthesis of D-series resolvins","Serotonin receptors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"3,4,5-TRIMETHOXYCINNAMIC ACID","3,4,5TRIMETHOXYCINNAMIC ACID",90-50-6,90506,"O-Methylsinapic acid","OMethylsinapic acid",20329-98-0,20329980,"3,4,5-Trimethoxyphenylacrylic acid","3,4,5Trimethoxyphen
ylacrylic acid","3-(3,4,5-trimethoxyphenyl)acrylic acid","3(3,4,5trimethoxyphenyl)acrylic acid","SINAPIC ACID METHYL ETHER","NSC 66175",(E)-3-(3,(E)3(3,4,5-trimethoxyphenyl)acry,5trimethoxyphenyl)acry
,T2983,290032,"3,4,5-Trimethoxycinnamic acid"}

> <pdid>
PD002061

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{735755}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3070   -5.2502    0.0000 C   0  0
    2.6071   -5.9984    0.0000 O   0  0
    0.0093   -6.0025    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  3 12  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23659

> <plate>
PLATE 003

> <well>
F2

> <supplier_cmpd_name>
Phloretic acid

> <ctcr_id>
13706

> <supplier_cmpd_id>
T2862

> <smiles>
c1cc(ccc1CCC(=O)O)O

> <pd_targets>
{}

> <pathway_gtopdb>
{Enzyme}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"3-(4-Hydroxyphenyl)propionic acid","3(4Hydroxyphenyl)propionic acid","Phloretic acid",501-97-3,501973,"3-(4-Hydroxyphenyl)propanoic acid","3(4Hydroxyphenyl)propanoic acid",desaminotyrosine,"Benzenep
ropanoic acid, 4-hydroxy-","Benzenepropanoic acid, 4hydroxy","Hydro-p-coumaric acid","Hydropcoumaric acid","Dihydro-p-coumaric acid","Dihydropcoumaric acid","4-Hydroxyphenylpropionic acid","4Hydroxyph
enylpropionic acid",p-Hy,pHy,T2862}

> <pdid>
PD006673

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{10394}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 27 31  0  0  1  0            999 V2000
    2.5228   -3.0436    0.0000 C   0  0
    1.2626   -2.2300    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 O   0  0
    1.2990    3.7500    0.0000 N   0  0
    1.6105    5.2165    0.0000 C   0  0
    3.1022    5.3733    0.0000 C   0  0
    3.7123    4.0030    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    5.2030    3.8457    0.0000 N   0  0
    6.0847    5.0592    0.0000 C   0  0
    7.5764    4.9024    0.0000 C   0  0
    8.4581    6.1160    0.0000 C   0  0
    7.8480    7.4863    0.0000 C   0  0
    6.3562    7.6431    0.0000 C   0  0
    5.4745    6.4295    0.0000 C   0  0
    3.9828    6.5863    0.0000 C   0  0
    8.7297    8.6998    0.0000 O   0  0
    2.5793    0.0316    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  8  9  2  0
  5 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  1  0
 16 17  2  0
 17  4  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 19  1  0
 24 25  2  0
 25 14  1  0
 22 26  1  0
  3 27  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23660

> <plate>
PLATE 003

> <well>
F3

> <supplier_cmpd_name>
10-Hydroxycamptothecin

> <ctcr_id>
11035

> <supplier_cmpd_id>
T2764

> <smiles>
CC[C@@]1(c2c(COC1=O)c(=O)n1Cc3c(c1c2)nc1ccc(cc1c3)O)O

> <pd_targets>
{CASP1,KMT2A,MEN1,CYP3A4,CASP7,RORC,IMPA1,HBB,TOP1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Transcription factor","Secreted protein",Protease,Reader,"Cytochrome P450","Nuclear receptor",Hydrolase,Isomerase,"Cysteine protease",Bromodomain,"Cytochrome P450 famil
y 3","Nuclear hormone receptor subfamily 1","Cysteine protease CD clan","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group F","Cysteine protease C14 family","Cytochrome P450 3A4",
"Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,Receptors,"Peptidases and proteinases","Cytochrome P450","Nuclear hormone receptors","Inositol phosphate turnover","DNA topoisomerases","CD: Cysteine (C) Peptidases","CYP3 family","1F. Retino
ic acid-related orphans","Inositol monophosphatase","C14: Caspase"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"Programmed Cell Death","Immune System","Metabolism of proteins","RNA Polymerase II Transcription","Metabolism of lipids",Apoptosis,"Inositol phosphate me
tabolism","Innate Immune System","Post-translational protein modification","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","Intrinsic Pathway for Apoptosis"
,"Synthesis of IP2",IP,"and Ins in the cytosol","Neutrophil degranulation",SUMOylation,"Transcriptional Regulation by TP53","Biosynthesis of DHA-derived SPMs","Apoptotic factor-mediated response","Tra
nscriptional regulation by RUNX3","SUMO E3 ligases SUMOylate target proteins","TP53 Regulates Transcription of Cell Death Genes","Biosynthesis of maresins","Cytochrome c-mediated apoptotic response","
RUNX3 Regulates Immune Response and Cell Migration","SUMOylation of DNA replication proteins","TP53 Regulates Transcription of Caspase Activators and Caspases","Biosynthesis of maresin-like SPMs","Act
ivation of caspases through apoptosome-mediated cleavage"}

> <broad_targets>
{TOP1}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{10-Hydroxycamptothecin,10Hydroxycamptothecin,19685-09-7,19685097,(S)-10-Hydroxycamptothecin,(S)10Hydroxycamptothecin,Hydroxycamptothecin,10-hydroxycamptothecine,10hydroxycamptothecine,Hydroxycamptoth
ecine,10-Hydroxy-Camptothecin,10HydroxyCamptothecin,"Camptothecin, hydroxy-","Camptothecin, hydroxy","10-Hydroxy camptothecin","10Hydroxy camptothecin",UNII-9Z01632KRV,UNII9Z01632KRV,NSC107124,Irin,T1
521,T2764,T4952,"Hydroxy Camptothecine",10-Hydroxycampothecin}

> <pdid>
PD001274

> <targets>
{Topo I,Apoptosis,Topoisomerase}

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

> <pubchem_cids>
{97226}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    6.4870   -5.2597    0.0000 C   0  0
    6.4915   -3.7597    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 12  1  0
 19 20  1  0
 20  9  1  0
 20 21  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23661

> <plate>
PLATE 003

> <well>
F4

> <supplier_cmpd_name>
Biochanin A

> <ctcr_id>
2526

> <supplier_cmpd_id>
T2859

> <smiles>
COc1ccc(cc1)C2=COc3cc(O)cc(O)c3C2=O

> <pd_targets>
{CYP19A1,CYP1B1,CA7,FABZ,CA12,CBR1,HSD17B2,SMN1,RORC,HPGD,KMT2A,MEN1,RECQL,MAPT,HIF1A,ALDH1A1,ALOX12,MAOA,MAOB,MAPK1,CA4,KDM4E,CYP2C19,FFP,NPC1,RELA,HSD17B3,EGFR,LOX1.1,LMNA,HSD17B10,FTL,TP53,CYP3A4,R
AB9A,CYP2D6,DRD5,AKR1B10,ESRRG,ESRRB,ESRRA}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Transcription factor","Other cytosolic protein",Transporter,"Other nuclear protein","Unclassified protein","Membrane receptor","Cytochrome P450",Lyase,Oxidoreductase,Re
ader,"Nuclear receptor",Kinase,Eraser,Transferase,Hydrolase,"Family A G protein-coupled receptor","Cytochrome P450 family 19","Cytochrome P450 family 1","Methyl-lysine/arginine binding protein","Nucle
ar hormone receptor subfamily 1",Bromodomain,"Protein Kinase","Lysine demethylase","Cytochrome P450 family 2","Cytochrome P450 family 3","Small molecule receptor (family A GPCR)","Nuclear hormone rece
ptor subfamily 3","Cytochrome P450 family 19A","Cytochrome P450 family 1B","Tudor domain","Nuclear hormone receptor subfamily 1 group F","CMGC protein kinase group","Jumonji domain-containing","Cytoch
rome P450 family 2C","TK protein kinase group","Cytochrome P450 family 3A","Cytochrome P450 family 2D","Monoamine receptor","Nuclear hormone receptor subfamily 3 group B","Cytochrome P450 19A1","Cytoc
hrome P450 1B1","Nuclear hormone receptor subfamily 1 group F member 3","CMGC protein kinase MAPK family","Cytochrome P450 2C19","Tyrosine protein kinase EGFR family","Cytochrome P450 3A4","Cytochrome
 P450 2D6","Dopamine receptor","Nuclear hormone receptor subfamily 3 group B member 3","Nuclear hormone receptor subfamily 3 group B member 2","Nuclear hormone receptor subfamily 3 group B member 1","
CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Cytochrome P450","Carbonic anhydrases","Eicosanoid turnover","1.-.-.- Oxidoreductases","Nuclear hormone receptors","Kinases (EC 2.7.x.x)","Chromatin modifying enzymes"
,"SLC superfamily of solute carriers","Catalytic receptors","G protein-coupled receptors",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","CYP1 family","Prostaglandin synthases","1F. Retinoic acid-relate
d orphans",Lipoxygenases,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","1.14.11.- Histone demethylases","CYP2 family: drug metabolising subset","SLC65 NPC-type cholesterol transporters","Receptor ki
nases","CYP3 family","Dopamine receptors","3B. Estrogen-related receptors","Mitogen-activated protein kinases (MAP kinases)","TK: Tyrosine kinase","ERK subfamily","Receptor tyrosine kinases (RTKs)","T
ype I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{Metabolism,"Metabolism of RNA","Gene expression (Transcription)","Neuronal System","Cellular responses to external stimuli","Immune System","Transport of small molecules","Signal Transduction","Cell 
Cycle","Vesicle-mediated transport",Disease,"Biological oxidations","Reversible hydration of carbon dioxide","Metabolism of lipids","Metabolism of non-coding RNA","RNA Polymerase II Transcription","Tr
ansmission across Chemical Synapses","Cellular responses to stress","Innate Immune System","O2/CO2 exchange in erythrocytes","Plasma lipoprotein assembly",remodeling,"and clearance","Signaling by GPCR
",Mitotic,"Metabolism of amino acids and derivatives","Membrane Trafficking","Cell Cycle Checkpoints","Signaling by Rho GTPases","Infectious disease","Metabolism of vitamins and cofactors","Phase I - 
Functionalization of compounds","Fatty acid metabolism","Metabolism of steroids","snRNP Assembly","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotran
smitter receptors and postsynaptic signal transmission","Cellular response to hypoxia","Toll-like Receptor Cascades","Erythrocytes take up carbon dioxide and release oxygen","Plasma lipoprotein cleara
nce","GPCR downstream signalling","M Phase","Branched-chain amino acid catabolism","trans-Golgi Network Vesicle Budding","G1/S DNA Damage Checkpoints","Rho GTPase cycle","Leishmania infection","Metabo
lism of fat-soluble vitamins","Cytochrome P450 - arranged by substrate type","Arachidonic acid metabolism","Metabolism of steroid hormones","Transcriptional regulation by RUNX3","Biosynthesis of DHA-d
erived SPMs","Activation of NMDA receptors and postsynaptic events","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Ethanol oxidation","Biosynthesis of DPA-derived SPMs","T
oll Like Receptor 5 (TLR5) Cascade","LDL clearance","Fatty acyl-CoA biosynthesis","G alpha (q) signalling events","Mitotic Metaphase and Anaphase","Golgi Associated Vesicle Biogenesis","p53-Dependent 
G1/S DNA damage checkpoint","RHOBTB GTPase Cycle","Leishmania parasite growth and survival","Retinoid metabolism and transport","Nuclear Receptor transcription pathway","Transcriptional regulation by 
RUNX2","Endogenous sterols","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Estrogen biosynthesis","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of D-series resolvins","
Post NMDA receptor activation events","Biosynthesis of DPAn-3 SPMs","MyD88 cascade initiated on plasma membrane",Xenobiotics,"Synthesis of very long-chain fatty acyl-CoAs","Gastrin-CREB signalling pat
hway via PKC and MAPK","Mitotic Anaphase","p53-Dependent G1 DNA Damage Response","Biosynthesis of maresins","RHOBTB3 ATPase cycle","Anti-inflammatory response favouring Leishmania parasite infection",
"Regulation of RUNX2 expression and activity","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived maresins","MAP kinase activation","CYP2E1 reactions","TAK1 activates NFkB by pho
sphorylation and activation of IKKs complex","EGFR Transactivation by Gastrin","Nuclear Envelope (NE) Reassembly","Stabilization of p53","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-infl
ammatory cytokines production","MAPK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin ligase COP1","ERK/MAPK targ
ets","ERKs are inactivated"}

> <broad_targets>
{CYP19A1,ESRRA,ESRRB,ESRRG,FASN}

> <broad_moa>
{"protein tyrosine kinase inhibitor"}

> <synonyms>
{491-80-5,491805,Biochanin,4'-Methylgenistein,4'Methylgenistein,"5,7-Dihydroxy-4'-methoxyisoflavone","5,7Dihydroxy4'methoxyisoflavone","5,7-Dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one","5,7Dihydrox
y3(4methoxyphenyl)4Hchromen4one",olmelin,Pratensol,4-Methylgenistein,4Methylgenistein,"Genistein 4-methyl ether","Genistein 4methyl ether",4H-1-Benzopyran-4-one,4H1Benzopyran4one,5,7-dihydroxy-3-(4-m,
7dihydroxy3(4m,T2859,S2377,"Biochanin A"}

> <pdid>
PD001613

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5280373}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 15 16  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3032    3.7490    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14  8  1  0
 14 15  2  0
 15  3  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23662

> <plate>
PLATE 003

> <well>
F5

> <supplier_cmpd_name>
Citropten

> <ctcr_id>
4135

> <supplier_cmpd_id>
T2852

> <smiles>
COc1cc(OC)c2C=CC(=O)Oc2c1

> <pd_targets>
{GLA,HPGD,CYP3A4,KDM4E,HSD17B10,ALDH1A1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Hydrolase,Protease,"Cytochrome P450",Eraser,Oxidoreductase,"Cysteine protease","Cytochrome P450 family 3","Lysine demethylase","Cysteine protease CA clan","Cytochrome P4
50 family 3A","Jumonji domain-containing","Cysteine protease C1A family","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover","Cytochrome P450","Chromatin modifying enzymes","Prostaglandin synthases","CYP3 family","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of amino acids and derivatives","Biological oxidations","Sphingolipid metabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-c
hain amino acid catabolism","Phase I - Functionalization of compounds","Glycosphingolipid metabolism","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Biosynthesis of D-series resolvins","Biosy
nthesis of maresins","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{citropten,"5,7-Dimethoxycoumarin","5,7Dimethoxycoumarin",487-06-9,487069,Limettin,Citroptene,"5,7-Dimethoxy-2H-chromen-2-one","5,7Dimethoxy2Hchromen2one",Limetin,Citraptene,"5,7-dimethoxychromen-2-on
e","5,7dimethoxychromen2one","2H-1-Benzopyran-2-one, 5,7-dimethoxy-","2H1Benzopyran2one, 5,7dimethoxy","5,7-Dimethoxy-2-benzopyrone","5,7Dimethoxy2benzopyrone","5,7-Dimethoxy-chromen-2-one","5,7Dimeth
oxychromen2one",T2852,1500707,Citropten,CITROPTEN}

> <pdid>
PD001622

> <targets>
{}

> <classes>
{"photosensitizing agent"}

> <pubchem_cids>
{2775}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 28 31  0  0  1  0            999 V2000
   -1.4188  -10.5751    0.0000 C   0  0
   -1.8661   -9.1434    0.0000 C   0  0
   -3.3298   -8.8154    0.0000 C   0  0
   -0.8500   -8.0388    0.0000 C   0  0
   -1.2977   -6.6063    0.0000 C   0  0
   -0.2816   -5.5018    0.0000 C   0  0
   -0.7292   -4.0692    0.0000 C   0  0
   -2.1929   -3.7413    0.0000 C   0  0
    0.2851   -2.9666    0.0000 C   0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0  1  0  0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 16 15  1  6
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 16  1  0
 22 23  1  6
 22 24  1  0
 24 13  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27  9  1  0
 27 12  1  0
 27 28  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23663

> <plate>
PLATE 003

> <well>
F6

> <supplier_cmpd_name>
5alpha-Cholestan-3-one

> <ctcr_id>
877

> <supplier_cmpd_id>
T2905

> <smiles>
CC(C)CCCC(C)C1CCC2C3CC[C@H]4CC(=O)CC[C@]4(C)C3CC[C@]12C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HOLESTAN3ON,Spectrum_000968,Spectrum000968,Spectrum-000968,"Spectrum 000968",Spectrum2_001953,Spectrum2001953,Spectrum2-001953,"Spectrum2 001953",Spectrum3_001307,Spectrum3001307,Spectrum3-001307,"Sp
ectrum3 001307",Spectrum4_001717,Spectrum4001717,Spectrum4-001717,"Spectrum4 001717",Spectrum5_000454,Spectrum5000454,Spectrum5-000454,"Spectrum5 000454",BSPBio_002973,BSPBio002973,BSPBio-002973,"BSPB
io 002973",KBioGR_002074,KBioGR002074,KBioGR-002074,"KBioGR 002074",KBioSS_001448,KBioSS001448,KBioSS-001448,"KBioSS 001448",SPBio_002045,SPBio002045,SPBio-002045,"SPBio 002045",KBio2_001448,KBio20014
48,KBio2-001448,"KBio2 001448",KBio2_004016,KBio2004016,KBio2-004016,"KBio2 004016",KBio2_006584,KBio2006584,KBio2-006584,"KBio2 006584",KBio3_002193,KBio3002193,KBio3-002193,"KBio3 002193",CCG-39460,
CCG39460,NCGC00178364-01,NCGC0017836401,T2905,270088,5alpha-Cholestan-3-one,CHOLESTAN-3-ONE}

> <pdid>
PD041333

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{6710656}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 18 20  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8813   -1.4408    0.0000 C   0  0
   -4.5721   -0.1292    0.0000 C   0  0
   -6.0471   -0.4022    0.0000 C   0  0  2  0  0  0
   -7.1349    0.6306    0.0000 O   0  0
   -6.2433   -1.8893    0.0000 C   0  0  1  0  0  0
   -7.5616   -2.6011    0.0000 C   0  0
   -8.8392   -1.8152    0.0000 O   0  0
   -4.8896   -2.5354    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  2  1  0
 10  6  2  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  6
 16 17  1  0
 15 18  1  0
 18 11  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23664

> <plate>
PLATE 003

> <well>
F7

> <supplier_cmpd_name>
2'-Deoxyadenosine monohydrate

> <ctcr_id>
5553

> <supplier_cmpd_id>
T2752

> <smiles>
Nc1ncnc2n(cnc12)C3C[C@H](O)[C@@H](CO)O3

> <pd_targets>
{ADCY5,ADORA1,AMPC,LMNA,FFP}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Other nuclear protein",Lyase,"Family A G protein-coupled receptor",Hydrolase,Transferase,"Small molecule receptor (family A GPCR)","Nucleotide-like receptor (family A GPCR
)","Adenosine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Cyclic nucleotide turnover/signalling","G protein-coupled receptors","Adenylyl cyclases (ACs)","Adenosine receptors"}

> <pathway_reactome>
{"Neuronal System","Signal Transduction","Cell Cycle","Transmission across Chemical Synapses","Signaling by GPCR",Mitotic,"Neurotransmitter receptors and postsynaptic signal transmission","GPCR ligand
 binding","M Phase","GABA receptor activation","Class A/1 (Rhodopsin-like receptors)","Mitotic Metaphase and Anaphase","GABA B receptor activation","Nucleotide-like (purinergic) receptors","Mitotic An
aphase","Activation of GABAB receptors","Adenosine P1 receptors","Nuclear Envelope (NE) Reassembly","Adenylate cyclase inhibitory pathway","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{deoxyadenosine,Spectrum_001184,Spectrum001184,Spectrum-001184,"Spectrum 001184",SpecPlus_000454,SpecPlus000454,SpecPlus-000454,"SpecPlus 000454",Spectrum2_001501,Spectrum2001501,Spectrum2-001501,"Spe
ctrum2 001501",Spectrum3_001530,Spectrum3001530,Spectrum3-001530,"Spectrum3 001530",Spectrum4_001846,Spectrum4001846,Spectrum4-001846,"Spectrum4 001846",Spectrum5_000352,Spectrum5000352,Spectrum5-0003
52,"Spectrum5 000352",BSPBio_002920,BSPBio002920,BSPBio-002920,"BSPBio 002920",KBioGR_002252,KBioGR002252,KBioGR-002252,"KBioGR 002252",KBioSS_001664,KBioSS001664,KBioSS-001664,"KBioSS 001664",DivK1c_
006550,DivK1c006550,DivK1c-006550,"DivK1c 006550",SCHEMBL593935,SPECTRUM1502238,SPBio_001541,SPBio001541,SPBio-001541,"SPBio 001541",KBio1_001494,KBio1001494,KBio1-001494,"KBio1 001494",KBio2_001664,K
Bio2001664,KBio2-001664,"KBio2 001664",T2752,1502238,"2'-Deoxyadenosine monohydrate",DEOXYADENOSINE}

> <pdid>
PD001343

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{6708685}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    5.1945    3.0046    0.0000 C   0  0
    3.8943    3.7525    0.0000 C   0  0
    2.5964    3.0004    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11  2  1  0
 11 12  2  0
  3 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23665

> <plate>
PLATE 003

> <well>
F8

> <supplier_cmpd_name>
3-Hydroxyflavone

> <ctcr_id>
4770

> <supplier_cmpd_id>
T2910

> <smiles>
OC1=C(Oc2ccccc2C1=O)c3ccccc3

> <pd_targets>
{AURKB,CYP3A4,CA12,CA2,CA1,KMT2A,MEN1,KDM4E,TP53,ALOX15,CA9,CYP1B1,ABCB1,LMNA,RORC,MAPK1,CALM1,AR}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Transcription factor",Transporter,"Other nuclear protein","Unclassified protein",Kinase,"Cytochrome P450",Lyase,Reader,Eraser,Oxidoreductase,"Primary active transporter
","Nuclear receptor","Protein Kinase","Cytochrome P450 family 3",Bromodomain,"Lysine demethylase","Cytochrome P450 family 1","ATP-binding cassette","Nuclear hormone receptor subfamily 1","Nuclear horm
one receptor subfamily 3","Other protein kinase group","Cytochrome P450 family 3A","Jumonji domain-containing","Cytochrome P450 family 1B","ABCB subfamily","Nuclear hormone receptor subfamily 1 group 
F","CMGC protein kinase group","Nuclear hormone receptor subfamily 3 group C","Other protein kinase AUR family","Cytochrome P450 3A4","Cytochrome P450 1B1","Nuclear hormone receptor subfamily 1 group 
F member 3","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 3 group C member 4","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Catalytic receptors","Cytochrome P450","Carbonic anhydrases","Chromatin modifying enzymes","Eicosanoid turnover","ATP-binding cassette transporter family","Nuclear hor
mone receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CYP3 family","1.14.11.- Histone demethylases",Lipoxygenases,"CYP1 family","ABCB subfamily","1F. Retinoic acid-related orphans","CMGC: Contain
ing CDK",MAPK,GSK3,"CLK families","Steroid hormone receptors","Other protein kinases","Mitogen-activated protein kinases (MAP kinases)","3C. 3-Ketosteroid receptors","Aurora kinase (Aur) family","ERK 
subfamily"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,"Transport of small molecules","Immune System","Cellular responses to external stimuli","Gene expression (Transcription)","Neuronal System",Mitotic,"Metabolism of lipids","Rev
ersible hydration of carbon dioxide","O2/CO2 exchange in erythrocytes","Cytokine Signaling in Immune system","Cell Cycle Checkpoints","Cellular responses to stress","Biological oxidations","Abacavir t
ransport and metabolism","RNA Polymerase II Transcription","Innate Immune System","Transmission across Chemical Synapses","M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","Erythro
cytes take up carbon dioxide and release oxygen","Signaling by Interleukins","G1/S DNA Damage Checkpoints","Cellular response to hypoxia","Phase I - Functionalization of compounds","Abacavir transmemb
rane transport","Generic Transcription Pathway","Toll-like Receptor Cascades","Neurotransmitter receptors and postsynaptic signal transmission","Mitotic Metaphase and Anaphase","Biosynthesis of DHA-de
rived SPMs","Interleukin-12 family signaling","p53-Dependent G1/S DNA damage checkpoint","Biosynthesis of DPA-derived SPMs","Regulation of gene expression by Hypoxia-inducible Factor","Cytochrome P450
 - arranged by substrate type","Transcriptional regulation by RUNX3","Toll Like Receptor 5 (TLR5) Cascade","Activation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX2",
"Mitotic Anaphase","Biosynthesis of maresins","Interleukin-12 signaling","p53-Dependent G1 DNA Damage Response","Biosynthesis of DPAn-3 SPMs","Endogenous sterols","RUNX3 Regulates Immune Response and 
Cell Migration","MyD88 cascade initiated on plasma membrane","Post NMDA receptor activation events","RUNX2 regulates bone development","Separation of Sister Chromatids","Biosynthesis of maresin-like S
PMs","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","Stabilization of p53","Biosynthesis of DPAn-3-derived protectins and resolvins","Nuclear Envelope (NE) Reasse
mbly","MAP kinase activation","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","RUNX2 regulates osteoblast differentiation","Autodegradation of the E3 ubiquitin ligas
e COP1","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","Ras activation upon Ca2+ influx through NMDA receptor","ERK/MAPK targets","ERKs are in
activated"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HYDROXYFLAVON,3-Hydroxyflavone,3Hydroxyflavone,Flavonol,577-85-5,577855,3-Hydroxy-2-phenyl-4H-chromen-4-one,3Hydroxy2phenyl4Hchromen4one,Flavon-3-ol,Flavon3ol,3-Hydroxy-2-phenylchromone,3Hydroxy2phen
ylchromone,"4H-1-Benzopyran-4-one, 3-hydroxy-2-phenyl-","4H1Benzopyran4one, 3hydroxy2phenyl","FLAVONE, 3-HYDROXY-","FLAVONE, 3HYDROXY",3-hydroxy-2-phenylchromen-4-one,3hydroxy2phenylchromen4one,UNII-Z
TG9LSS5QH,UNIIZTG9LSS5QH,MFCD00006832,T2910,1501012,3-HYDROXYFLAVONE}

> <pdid>
PD001504

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{11349}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 85 95  0  0  1  0            999 V2000
   14.2895   -0.7337    0.0000 C   0  0  1  0  0  0
   14.2854    0.7663    0.0000 C   0  0  1  0  0  0
   15.5823    1.5200    0.0000 C   0  0  2  0  0  0
   16.8835    0.7736    0.0000 C   0  0  1  0  0  0
   16.8877   -0.7264    0.0000 C   0  0  2  0  0  0
   15.5908   -1.4800    0.0000 O   0  0
   18.1911   -1.4704    0.0000 C   0  0
   18.1993   -2.9704    0.0000 O   0  0
   18.1804    1.5273    0.0000 O   0  0
   15.5781    3.0200    0.0000 O   0  0
   13.4180    1.2639    0.0000 O   0  0
   12.9904   -1.4852    0.0000 O   0  0
   11.6896   -0.7366    0.0000 C   0  0  2  0  0  0
   10.3900   -1.4858    0.0000 C   0  0  2  0  0  0
    9.0914   -0.7350    0.0000 C   0  0  1  0  0  0
    9.0924    0.7651    0.0000 O   0  0
   10.3920    1.5142    0.0000 C   0  0  1  0  0  0
   11.6905    0.7634    0.0000 C   0  0  2  0  0  0
   12.5569    1.2628    0.0000 O   0  0
   10.3898    3.0151    0.0000 C   0  0
   11.6873    3.7677    0.0000 O   0  0
    7.7927   -1.4872    0.0000 O   0  0
    6.4914   -0.7394    0.0000 C   0  0  1  0  0  0
    5.1923   -1.4894    0.0000 C   0  0  1  0  0  0
    3.8933   -0.7392    0.0000 O   0  0
    3.8934    0.7608    0.0000 C   0  0  1  0  0  0
    5.1925    1.5107    0.0000 C   0  0  2  0  0  0
    6.4915    0.7606    0.0000 C   0  0  2  0  0  0
    7.7898    1.5136    0.0000 O   0  0
    7.7877    3.0144    0.0000 C   0  0  1  0  0  0
    6.4892    3.7654    0.0000 C   0  0  1  0  0  0
    6.4902    5.2654    0.0000 C   0  0  2  0  0  0
    7.7898    6.0145    0.0000 C   0  0  1  0  0  0
    9.0883    5.2636    0.0000 C   0  0
    9.0873    3.7636    0.0000 O   0  0
    7.7908    7.5145    0.0000 O   0  0
    5.1917    6.0163    0.0000 O   0  0
    5.6228    3.2660    0.0000 O   0  0
    5.1926    3.0107    0.0000 O   0  0
    2.5922    1.5086    0.0000 C   0  0
    1.2942    0.7569    0.0000 O   0  0
    5.1952   -2.9902    0.0000 O   0  0
    3.8974   -3.7440    0.0000 C   0  0  1  0  0  0
    3.8982   -5.2440    0.0000 C   0  0  2  0  0  0
    2.5996   -5.9947    0.0000 O   0  0
    1.3000   -5.2454    0.0000 C   0  0  2  0  0  0
    1.2993   -3.7454    0.0000 C   0  0  1  0  0  0
    2.5980   -2.9947    0.0000 C   0  0  1  0  0  0
    2.5974   -1.9947    0.0000 O   0  0
   -0.0001   -2.9961    0.0000 O   0  0
    0.0022   -5.9992    0.0000 O   0  0
    0.0051   -7.5000    0.0000 C   0  0  2  0  0  0
    1.3072   -8.2448    0.0000 C   0  0
    1.3131   -9.7448    0.0000 C   0  0  2  0  0  0
    2.6152  -10.4896    0.0000 C   0  0
    2.6211  -11.9896    0.0000 C   0  0
    1.3251  -12.7448    0.0000 C   0  0  1  0  0  0
    1.3311  -14.2448    0.0000 C   0  0  2  0  0  0
    2.4307  -15.2570    0.0000 C   0  0  1  0  0  0
    1.8173  -16.6258    0.0000 C   0  0  2  0  0  0
    2.1260  -18.0917    0.0000 O   0  0
    0.8251  -18.8386    0.0000 C   0  0  1  0  0  0
   -0.2872  -17.8322    0.0000 C   0  0  2  0  0  0
    0.3259  -16.4654    0.0000 C   0  0  2  0  0  0
    0.0350  -15.0000    0.0000 C   0  0  1  0  0  0
   -1.2670  -14.2551    0.0000 C   0  0
   -1.2730  -12.7551    0.0000 C   0  0
    0.0231  -12.0000    0.0000 C   0  0  2  0  0  0
    0.0171  -10.5000    0.0000 C   0  0  1  0  0  0
   -1.2849   -9.7552    0.0000 C   0  0
   -1.2909   -8.2552    0.0000 C   0  0  1  0  0  0
   -2.5929   -7.5104    0.0000 O   0  0
   -1.2789  -11.2552    0.0000 C   0  0
   -1.1827  -15.8759    0.0000 C   0  0
   -1.7552  -18.1402    0.0000 C   0  0
    1.3419  -20.2956    0.0000 C   0  0
    0.4259  -21.4834    0.0000 C   0  0
   -1.0608  -21.2840    0.0000 C   0  0  2  0  0  0
   -1.6314  -19.8968    0.0000 C   0  0
   -0.7154  -18.7090    0.0000 O   0  0
   -1.9768  -22.4718    0.0000 C   0  0
    3.9000  -14.9549    0.0000 O   0  0
    5.1999   -5.9911    0.0000 C   0  0
    6.4975   -5.2385    0.0000 O   0  0
   10.3894   -2.4858    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  1
  7  8  1  0
  4  9  1  6
  3 10  1  1
  2 11  1  6
  1 12  1  1
 13 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 18 19  1  6
 17 20  1  6
 20 21  1  0
 15 22  1  6
 23 22  1  1
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
 28 29  1  6
 30 29  1  1
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 30  1  0
 33 36  1  6
 32 37  1  1
 31 38  1  6
 27 39  1  1
 26 40  1  6
 40 41  1  0
 24 42  1  6
 43 42  1  1
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 43  1  0
 48 49  1  1
 47 50  1  6
 46 51  1  1
 52 51  1  6
 52 53  1  0
 54 53  1  6
 54 55  1  0
 55 56  1  0
 57 56  1  1
 58 57  1  6
 58 59  1  0
 59 60  1  0
 60 61  1  6
 62 61  1  1
 62 63  1  0
 64 63  1  6
 64 60  1  0
 64 65  1  0
 65 58  1  0
 65 66  1  0
 66 67  1  0
 68 67  1  6
 68 57  1  0
 68 69  1  0
 69 54  1  0
 69 70  1  0
 70 71  1  0
 71 52  1  0
 71 72  1  1
 69 73  1  6
 65 74  1  6
 63 75  1  1
 62 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 62  1  0
 78 81  1  1
 59 82  1  6
 44 83  1  1
 83 84  1  0
 14 85  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23666

> <plate>
PLATE 003

> <well>
F9

> <supplier_cmpd_name>
Digitonin

> <ctcr_id>
11036

> <supplier_cmpd_id>
T2721

> <smiles>
[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@@H]1O)CO)O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)CO)O[C@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O
)O[C@@H]1C[C@@H]2CC[C@H]3[C@@H]4[C@@H]([C@@H]5O[C@@]6([C@H]([C@@H]5[C@]4(CC[C@@H]3[C@]2(C[C@H]1O)C)C)C)CC[C@H](CO6)C)O)CO)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Digitonin,11024-24-1,11024241,Digitin,"Digitogenin, glycoside",UNII-KOO5CM684H,UNIIKOO5CM684H,KOO5CM684H,Digitonine,C56H92O29,MFCD00077729,NSC23471,"EINECS 234-255-6","EINECS 2342556","NSC 23471","BR
N 0078654",AI3-44893,AI344893,"5-19-03-00603 (Beilstein Handbook Reference)","5190300603 (Beilstein Handbook Reference)","~50 (TL",T2721}

> <pdid>
PD002290

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{6474107}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 13 13  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8983   -0.7459    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3032   -3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  2  0
 11  3  1  0
 11 12  1  0
 12 13  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23667

> <plate>
PLATE 003

> <well>
F10

> <supplier_cmpd_name>
3,4,5-Trimethoxyphenol

> <ctcr_id>
5144

> <supplier_cmpd_id>
T2936

> <smiles>
COc1cc(O)cc(OC)c1OC

> <pd_targets>
{ALD,CYP3A4,MAPT}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Cytochrome P450","Cytochrome P450 family 3","Cytochrome P450 family 3A","Cytochrome P450 3A4"}

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

> <pathway_reactome>
{Metabolism,"Neuronal System","Metabolism of lipids","Transmission across Chemical Synapses","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptors and postsynaptic si
gnal transmission","Biosynthesis of DHA-derived SPMs","Activation of NMDA receptors and postsynaptic events","Biosynthesis of maresins","Post NMDA receptor activation events","Biosynthesis of maresin-
like SPMs","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"3,4,5-Trimethoxyphenol","3,4,5Trimethoxyphenol",Antiarol,642-71-7,642717,"Phenol, 3,4,5-trimethoxy-","Phenol, 3,4,5trimethoxy",MFCD00008389,CHEBI:2760,"3,4,5-Trimethoxyphenol, 98.5+","3,4,5Trimethox
yphenol, 98.5+","3,4,5-TRIMETHOXY PHENOL","3,4,5TRIMETHOXY PHENOL","EINECS 211-387-2","EINECS 2113872",Spectrum_000525,Spectrum000525,Spectrum-000525,"Spectrum 000525",SpecPlus_000623,SpecPlus000623,S
pecPlus-000623,"SpecPlus 000623",AI3-38432,AI338432,"1,3,5-trimethoxyphenol","1,3,5trimethoxyphenol",Spectru,T2936,200110,ANTIAROL}

> <pdid>
PD002231

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{69505}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 18 20  0  0  1  0            999 V2000
    1.2636   -2.2496    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    2.5801    0.0303    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    0.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0  1  0  0  0
   -2.7418   -4.4931    0.0000 C   0  0
   -4.0107   -3.4864    0.0000 O   0  0
   -4.9002   -2.2786    0.0000 C   0  0
   -6.4001   -2.2882    0.0000 O   0  0
   -4.0263   -1.0594    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9  2  1  0
  9 10  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 18 17  1  6
 18  7  1  0
 18 12  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23668

> <plate>
PLATE 003

> <well>
F11

> <supplier_cmpd_name>
Sclareolide

> <ctcr_id>
7505

> <supplier_cmpd_id>
T2904

> <smiles>
CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]3(C)OC(=O)C[C@H]23

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"other antifungal"}

> <synonyms>
{Sclareolide,564-20-5,564205,(3aR)-(+)-Sclareolide,(3aR)(+)Sclareolide,Norambreinolide,UNII-37W4O0O6E6,UNII37W4O0O6E6,CLAREOLIDE,(+)-sclareolide,(+)sclareolide,MLS001173371,37W4O0O6E6,12-Norambreinoli
de,12Norambreinolide,SMR000538921,Decahydrotetramethylnaphthofuranone,"Norambreinolide, (+)-","Norambreinolide, (+)","EINECS 209-269-0","EINECS 2092690",PubChe,S2355}

> <pdid>
PD000666

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{929262}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 17 19  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  2  1  0
 11  6  1  0
  4 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23669

> <plate>
PLATE 003

> <well>
G2

> <supplier_cmpd_name>
Flavone

> <ctcr_id>
8034

> <supplier_cmpd_id>
T2876

> <smiles>
O=C1C=C(Oc2ccccc12)c3ccccc3

> <pd_targets>
{CA2,ADORA1,CA1,AR,TNKS,DPP4,ABCG2,CYP19A1,ABCB1,ADORA2A,CA9,PARP1,TNKS2,ADORA3,HPGD,CYP1B1,RAB9A,TP53,CA12,CYP3A4,ADORA2B,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GA
BRG1,GABRG2,GABRG3,GABRP,GABRQ,SMN1,MAOA,NPC1,MAOB,EGFR,ESRRA,ESRRB}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Transcription factor",Transporter,"Ion channel","Epigenetic regulator",Lyase,"Family A G protein-coupled receptor","Nuclear receptor",Transferase,Protease,"Primary active 
transporter","Cytochrome P450",Hydrolase,"Ligand-gated ion channel",Reader,Oxidoreductase,Kinase,"Small molecule receptor (family A GPCR)","Nuclear hormone receptor subfamily 3","Serine protease","ATP
-binding cassette","Cytochrome P450 family 19","Cytochrome P450 family 1","Cytochrome P450 family 3","GABA-A receptor","Methyl-lysine/arginine binding protein","Protein Kinase","Nucleotide-like recept
or (family A GPCR)","Nuclear hormone receptor subfamily 3 group C","Serine protease SC clan","ABCG subfamily","Cytochrome P450 family 19A","ABCB subfamily","Cytochrome P450 family 1B","Cytochrome P450
 family 3A","Tudor domain","TK protein kinase group","Nuclear hormone receptor subfamily 3 group B","Adenosine receptor","Nuclear hormone receptor subfamily 3 group C member 4","Serine protease S9B su
bfamily","Cytochrome P450 19A1","Cytochrome P450 1B1","Cytochrome P450 3A4","Tyrosine protein kinase EGFR family","Nuclear hormone receptor subfamily 3 group B member 1","Nuclear hormone receptor subf
amily 3 group B member 2"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Carbonic anhydrases","G protein-coupled receptors","Nuclear hormone receptors","Poly ADP-ribose polymerases","Peptidases and proteinases","ATP-binding cassette transpo
rter family","Cytochrome P450","Eicosanoid turnover","Catecholamine turnover","SLC superfamily of solute carriers","Catalytic receptors","Adenosine receptors","Steroid hormone receptors","SC: Serine (
S) Peptidases","ABCG subfamily",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","ABCB subfamily","Prostaglandin synthases","CYP1 family","CYP3 family","SLC65 NPC-type cholesterol transporters","Receptor 
kinases","3B. Estrogen-related receptors","3C. 3-Ketosteroid receptors","S9: Prolyl oligopeptidase","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type I RTKs: ErbB (epidermal growth factor
) receptor family"}

> <pathway_reactome>
{"Transport of small molecules","Signal Transduction","Immune System","Gene expression (Transcription)","Metabolism of proteins",Metabolism,Disease,"Cellular responses to external stimuli","Cell Cycle
","Metabolism of RNA","O2/CO2 exchange in erythrocytes","Signaling by GPCR","Cytokine Signaling in Immune system","RNA Polymerase II Transcription","Intracellular signaling by second messengers","Pept
ide hormone metabolism","Abacavir transport and metabolism","Biological oxidations","Infectious disease","Cellular responses to stress","Metabolism of lipids","Signaling by Rho GTPases","Cell Cycle Ch
eckpoints","Reversible hydration of carbon dioxide","Metabolism of non-coding RNA","Plasma lipoprotein assembly",remodeling,"and clearance","Erythrocytes take up carbon dioxide and release oxygen","GP
CR ligand binding","Signaling by Interleukins","Generic Transcription Pathway","PIP3 activates AKT signaling","Incretin synthesis",secretion,"and inactivation","Abacavir transmembrane transport","Phas
e I - Functionalization of compounds","Leishmania infection","Cellular response to hypoxia","Influenza Infection","Biosynthesis of specialized proresolving mediators (SPMs)","Rho GTPase cycle","G1/S D
NA Damage Checkpoints","snRNP Assembly","Plasma lipoprotein clearance","GPCR downstream signalling","Class A/1 (Rhodopsin-like receptors)","Interleukin-12 family signaling","Transcriptional regulation
 by RUNX2","PTEN Regulation",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)","Cytochrome P450 - arranged by substrate type","Leishmania parasite growth and survival","Regulation of gen
e expression by Hypoxia-inducible Factor","Influenza Viral RNA Transcription and Replication","Biosynthesis of DHA-derived SPMs","RHOBTB GTPase Cycle","p53-Dependent G1/S DNA damage checkpoint","Amine
 Oxidase reactions","LDL clearance","G alpha (q) signalling events","Nuclear Receptor transcription pathway","Nucleotide-like (purinergic) receptors","Interleukin-12 signaling","RUNX2 regulates bone d
evelopment","Regulation of PTEN stability and activity","Endogenous sterols","Anti-inflammatory response favouring Leishmania parasite infection","vRNA Synthesis","Biosynthesis of D-series resolvins",
"RHOBTB3 ATPase cycle","p53-Dependent G1 DNA Damage Response","Biosynthesis of maresins","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Gastrin-CREB signalling pathway via
 PKC and MAPK","Regulation of RUNX2 expression and activity","Adenosine P1 receptors","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","RUNX2 regulates osteoblast d
ifferentiation","ADORA2B mediated anti-inflammatory cytokines production","Stabilization of p53","Biosynthesis of maresin-like SPMs","EGFR Transactivation by Gastrin","Autodegradation of the E3 ubiqui
tin ligase COP1"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{FLAVONE,525-82-6,525826,2-Phenylchromone,2Phenylchromone,2-Phenyl-4H-chromen-4-one,2Phenyl4Hchromen4one,2-Phenyl-4-chromone,2Phenyl4chromone,2-phenylchromen-4-one,2phenylchromen4one,2-Phenyl-4H-1-ben
zopyran-4-one,2Phenyl4H1benzopyran4one,"4H-1-Benzopyran-4-one, 2-phenyl-","4H1Benzopyran4one, 2phenyl",2-Phenyl-4-benzopyron,2Phenyl4benzopyron,Asmacoril,2-Phenyl-chromen-4-one,2Phenylchromen4one,Chro
mocor,Cromaril,Phen,T2876,NSC19028,Flavone}

> <pdid>
PD002224

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{10680}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 15 15  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 I   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 I   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    3.8912   -5.2570    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 12  4  1  0
  2 13  1  0
 13 14  1  0
 13 15  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23670

> <plate>
PLATE 003

> <well>
G3

> <supplier_cmpd_name>
3,5-Diiodotyrosine Dihydrate

> <ctcr_id>
7991

> <supplier_cmpd_id>
T2760

> <smiles>
NC(Cc1cc(I)c(O)c(I)c1)C(O)=O

> <pd_targets>
{MAPT,ALD,POLB,HSD17B10,ALDH1A1,FFP,HPGD,AMPC,TGR}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,Oxidoreductase,Transferase,Hydrolase}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover","Prostaglandin synthases"}

> <pathway_reactome>
{"Neuronal System","DNA Repair",Metabolism,"Transmission across Chemical Synapses","Base Excision Repair","Metabolism of amino acids and derivatives","Biological oxidations","Metabolism of lipids","Ne
urotransmitter receptors and postsynaptic signal transmission","Resolution of Abasic Sites (AP sites)","Branched-chain amino acid catabolism","Phase I - Functionalization of compounds","Biosynthesis o
f specialized proresolving mediators (SPMs)","Activation of NMDA receptors and postsynaptic events","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Ethanol oxidation","
Biosynthesis of DHA-derived SPMs","Post NMDA receptor activation events","PCNA-Dependent Long Patch Base Excision Repair","Biosynthesis of D-series resolvins","Activation of AMPK downstream of NMDARs"
}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{66-02-4,66024,"2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid","2amino3(4hydroxy3,5diiodophenyl)propanoic acid","3,5-Diiodo-DL-tyrosine","3,5DiiodoDLtyrosine","Iodogorgoic acid",Jodgorgosaeure,
Apothyrin,Flaianina,Jodgorgon,Agontan,Cemiod,Dityrin,Itir,"Iodogorgonic acid","Gorgoic acid, diiodo-","Gorgoic acid, diiodo","Gorgonic acid",diiodo-,diiodo,T2760,NSC4143,"3,5-Diiodotyrosine Dihydrate"
}

> <pdid>
PD005601

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{6181}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 25 29  0  0  1  0            999 V2000
   -3.0265    0.9806    0.0000 C   0  0
   -2.4400   -0.4000    0.0000 C   0  0
   -3.3200    0.5600    0.0000 C   0  0  1  0  0  0
   -4.7851    0.2383    0.0000 O   0  0
   -2.9200    1.8100    0.0000 C   0  0
   -1.6300    2.0900    0.0000 C   0  0
   -0.7400    1.1100    0.0000 C   0  0  1  0  0  0
   -0.7400    2.3500    0.0000 O   0  0
   -2.5200    0.9000    0.0000 C   0  0
   -3.8940    1.5019    0.0000 O   0  0
    0.5600    1.1100    0.0000 C   0  0  2  0  0  0
    1.4500    2.1000    0.0000 C   0  0
    2.7500    1.8300    0.0000 C   0  0
    3.1500    0.5400    0.0000 C   0  0  2  0  0  0
    1.7166    0.0980    0.0000 O   0  0
    2.2500   -0.4200    0.0000 C   0  0
    0.9600   -0.1400    0.0000 C   0  0  1  0  0  0
    1.5300   -1.6400    0.0000 C   0  0
    3.6100   -0.9600    0.0000 C   0  0
    4.9414   -1.6508    0.0000 C   0  0
   -0.1100   -0.9000    0.0000 C   0  0  2  0  0  0
   -1.1200   -0.1300    0.0000 C   0  0  2  0  0  0
   -0.1422   -2.4002    0.0000 C   0  0
   -1.4574   -3.1215    0.0000 O   0  0
    1.1398   -3.1789    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  2  3
  7  6  1  1
  7  8  1  0
  8  9  1  0
  9  2  1  0
  9 10  2  0
  7 11  1  0
 11 12  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 17 16  1  6
 17 11  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 19 20  2  0
 17 21  1  0
 21 22  1  0
 22  2  1  6
 22  7  1  0
 21 23  1  1
 23 24  1  0
 23 25  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23671

> <plate>
PLATE 003

> <well>
G4

> <supplier_cmpd_name>
Gibberellic acid

> <ctcr_id>
391

> <supplier_cmpd_id>
T2955

> <smiles>
CC12[C@@H](O)C=C[C@@]3(OC1=O)[C@@H]4CC[C@]5(O)C[C@]4(CC5=C)[C@H]([C@H]23)C(O)=O

> <pd_targets>
{AMPC}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{AADACL2}

> <broad_moa>
{"NFkB pathway inhibitor"}

> <synonyms>
{"Gibberellin A3",Gibberellins,"Gibberelic acid",Gibberellinsaeure,"Gibberelin A3","Gibberellic acid (GA3)",Gibberelate,Gibberelin,Gibberillate,"Gibberillic acid",Gibb-tabs,Gibbtabs,"2b-Hydroxygibbere
llin 1","2bHydroxygibberellin 1",SPECTRUM300021,SCHEMBL5933268,CCG-3858,CCG3858,T2955,300021,"Gibberellic acid","GIBBERELLIC ACID"}

> <pdid>
PD002050

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{439551}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 34 33  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -0.3115    2.9665    0.0000 N   0  0
    0.6928    4.0817    0.0000 C   0  0
    0.4810    5.5489    0.0000 C   0  0  1  0  0  0
    1.8348    6.1949    0.0000 C   0  0  1  0  0  0
    2.8675    5.1070    0.0000 C   0  0  2  0  0  0
    2.1519    3.7886    0.0000 O   0  0
    4.3525    5.3058    0.0000 C   0  0
    4.9246    6.6933    0.0000 O   0  0
    6.4122    6.8924    0.0000 P   0  0
    7.3276    5.7041    0.0000 O   0  0
    5.8410    5.5055    0.0000 O   0  0
    6.9843    8.2799    0.0000 O   0  0
    8.4719    8.4791    0.0000 P   0  0
    9.3873    7.2908    0.0000 O   0  0
    7.9007    7.0921    0.0000 O   0  5
    9.0440    9.8666    0.0000 O   0  0
   10.5316   10.0658    0.0000 P   0  0
   11.1034   11.4525    0.0000 O   0  0
   11.4470    8.8775    0.0000 O   0  0
   12.0184   10.2641    0.0000 O   0  5
    2.1080    7.6698    0.0000 O   0  0
   -0.8417    6.2564    0.0000 O   0  0
   19.5192    4.9764    0.0000 O   0  0
   17.0192    4.9764    0.0000 Na  0  3
   14.5192    4.9764    0.0000 Na  0  3
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  4  8  1  0
  8  9  2  0
  9 10  1  0
 10  3  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
 14 16  1  1
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 13 30  1  6
 12 31  1  6
M  CHG  4  24  -1  29  -1  33   1  34   1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23672

> <plate>
PLATE 003

> <well>
G5

> <supplier_cmpd_name>
Adenosine disodium triphosphate

> <ctcr_id>
13349

> <supplier_cmpd_id>
T2812

> <smiles>
c1nc2c(c(n1)N)ncn2C1[C@@H]([C@@H]([C@H](O1)COP(=O)(O)OP(=O)([O-])OP(=O)(O)[O-])O)O.O.[Na+].[Na+]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Adenosine disodium triphosphate"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{132399060}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 12 11  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 O   0  0
   -3.8926   -3.7566    0.0000 C   0  0
    5.0987   -1.1285    0.0000 Br  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  2  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23673

> <plate>
PLATE 003

> <well>
G6

> <supplier_cmpd_name>
Arecoline HBr

> <ctcr_id>
12021

> <supplier_cmpd_id>
T2198

> <smiles>
CN1CCC=C(C1)C(=O)OC.Br

> <pd_targets>
{CHRM3,CHRM1,CHRM2,CHRM4,CHRM5,LMNA,THRB,MCOLN3,CHRNA4,CHRNB2,CHRNA10,CHRNA2,CHRNA3,CHRNA5,CHRNA6,CHRNA7,CHRNA9,CHRNB3,CHRNB4,BLM,CACNA1C}

> <pathway_gtopdb>
{"Membrane receptor","Other nuclear protein","Transcription factor","Ion channel",Enzyme,"Family A G protein-coupled receptor","Nuclear receptor","Voltage-gated ion channel","Ligand-gated ion channel"
,"Small molecule receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","Transient receptor potential channel","Nicotinic acetylcholine receptor","Voltage-gated calcium channel","Monoamine r
eceptor","Nuclear hormone receptor subfamily 1 group A","Nicotinic acetylcholine receptor alpha subunit","Acetylcholine receptor","Nuclear hormone receptor subfamily 1 group A member 2"}

> <pathway_chembl>
{Receptors,"Ion channels","G protein-coupled receptors","Nuclear hormone receptors","Voltage-gated ion channels","Acetylcholine receptors (muscarinic)","1A. Thyroid hormone receptors","Transient Recep
tor Potential channels","Voltage-gated calcium channels"}

> <pathway_reactome>
{"Signal Transduction","Cell Cycle","Metabolism of proteins","Transport of small molecules","DNA Repair","Developmental Biology","Signaling by GPCR",Mitotic,"Post-translational protein modification","
Ion channel transport","DNA Double-Strand Break Repair","Nervous system development","GPCR ligand binding","M Phase",SUMOylation,"Stimuli-sensing channels","Homology Directed Repair","Axon guidance","
Class A/1 (Rhodopsin-like receptors)","Mitotic Metaphase and Anaphase","SUMO E3 ligases SUMOylate target proteins","TRP channels","HDR through Homologous Recombination (HRR) or Single Strand Annealing
 (SSA)","NCAM signaling for neurite out-growth","Amine ligand-binding receptors","Mitotic Anaphase","SUMOylation of intracellular receptors","HDR through Homologous Recombination (HRR)","NCAM1 interac
tions","Muscarinic acetylcholine receptors","Nuclear Envelope (NE) Reassembly","Homologous DNA Pairing and Strand Exchange","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homo
logous DNA pairing and strand exchange"}

> <broad_targets>
{CHRM1,CHRM2,CHRM3,CHRM4}

> <broad_moa>
{"acetylcholine receptor agonist"}

> <synonyms>
{300-08-3,300083,"300 08 3",Taeniolin,"Arecoline bromide","ARECOLINE HBr","Methyl 1-Methyl-1,2,5,6-tetrahydropyridine-3-carboxylate hydrobromide","Methyl 1Methyl1,2,5,6tetrahydropyridine3carboxylate h
ydrobromide","Methyl 1 Methyl 1,2,5,6 tetrahydropyridine 3 carboxylate hydrobromide","Arecoline (hydrobromide)",UNII-24S79B9CX7,UNII24S79B9CX7,"UNII 24S79B9CX7",C8H14BrNO2,24S79B9CX7,MFCD00039041,T219
8,"Arecoline HBr"}

> <pdid>
PD006273

> <targets>
{mAChR}

> <classes>
{Neuroscience}

> <pubchem_cids>
{9301}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 26 29  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -7.7942    1.4999    0.0000 C   0  0
   -7.7943    2.9999    0.0000 C   0  0
   -9.0956    3.7477    0.0000 O   0  0
  -10.3935    2.9958    0.0000 C   0  0
   -6.4952    3.7500    0.0000 C   0  0
   -6.4983    5.2508    0.0000 O   0  0
   -7.7984    5.9989    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 13 12  1  6
 13  8  1  0
 13 14  1  0
 14  5  2  0
 14 15  1  0
 15 16  2  0
 16  3  1  0
 16 17  1  0
 17 18  1  0
 11 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 24 10  1  0
 24 25  1  0
 25 26  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23674

> <plate>
PLATE 003

> <well>
G7

> <supplier_cmpd_name>
Tetrahydropalmatine

> <ctcr_id>
7214

> <supplier_cmpd_id>
T2793

> <smiles>
COc1cc2CCN3Cc4c(C[C@H]3c2cc1OC)ccc(OC)c4OC

> <pd_targets>
{TSHR,LMNA,LEF,SIGMAR1,CYP3A4,F3,DRD3,DRD2,DRD5}

> <pathway_gtopdb>
{"Membrane receptor","Other nuclear protein",Enzyme,"Family A G protein-coupled receptor",Protease,"Cytochrome P450","Peptide receptor (family A GPCR)","Metallo protease","Cytochrome P450 family 3","S
mall molecule receptor (family A GPCR)","Glycohormone receptor","Metallo protease MAE clan","Cytochrome P450 family 3A","Monoamine receptor","Metallo protease M34 family","Cytochrome P450 3A4","Dopami
ne receptor"}

> <pathway_chembl>
{Receptors,"Other protein targets",Enzymes,"G protein-coupled receptors","Sigma receptors","Cytochrome P450","Glycoprotein hormone receptors","CYP3 family","Dopamine receptors"}

> <pathway_reactome>
{Disease,"Cell Cycle",Metabolism,"Signal Transduction","Infectious disease",Mitotic,"Metabolism of lipids","Signaling by Receptor Tyrosine Kinases","Signaling by GPCR","Leishmania infection","M Phase"
,"Uptake and actions of bacterial toxins","SARS-CoV Infections","Biosynthesis of specialized proresolving mediators (SPMs)","Signaling by NTRKs","GPCR ligand binding","Leishmania parasite growth and s
urvival","Mitotic Metaphase and Anaphase","Uptake and function of anthrax toxins","Potential therapeutics for SARS","Biosynthesis of DHA-derived SPMs","Signaling by NTRK1 (TRKA)","Class A/1 (Rhodopsin
-like receptors)","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","Biosynthesis of maresins","Nuclear Events (kinase and transcription factor activation)","Amin
e ligand-binding receptors","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Biosynthesis of maresin-like SPMs","NGF-stimulated transcription","Dopamine re
ceptors","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{DRD1,DRD2,DRD3,HTR1A}

> <broad_moa>
{"serotonin receptor agonist"}

> <synonyms>
{tetrahydropalmatine,Rotundine,l-Tetrahydropalmatine,lTetrahydropalmatine,483-14-7,483147,(-)-Tetrahydropalmatine,()Tetrahydropalmatine,(S)-Tetrahydropalmatine,(S)Tetrahydropalmatine,Gindarine,Hyndari
ne,Caseanine,(S)-(-)-tetrahydropalmatine,(S)()tetrahydropalmatine,UNII-3X69CO5I79,UNII3X69CO5I79,CHEBI:16563,3X69CO5I79,2,3,9,10-tetramethoxy-13aalpha-berbine,10tetramethoxy13aalphaberbine,T2917,T2714
,T2793,S2437,"Tetrahydropalmatine hydrochloride",Tetrahydropalmatine}

> <pdid>
PD001244

> <targets>
{Dopamine Receptor,Apoptosis}

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

> <pubchem_cids>
{72301}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 42 46  0  0  1  0            999 V2000
    2.3479   -2.2342    0.0000 C   0  0
    1.3857   -1.0835    0.0000 C   0  0
    1.9017    0.3250    0.0000 O   0  0
   -0.0927   -1.3420    0.0000 O   0  0
   -1.0600   -2.4900    0.0000 C   0  0  1  0  0  0
    0.2100   -3.2200    0.0000 C   0  0
    0.2075   -4.7200    0.0000 O   0  0
    1.4900   -2.4900    0.0000 C   0  0  2  0  0  0
    1.4875   -3.9900    0.0000 C   0  0
    2.7600   -3.2200    0.0000 C   0  0  1  0  0  0
    2.7575   -4.7200    0.0000 O   0  0
    4.0400   -2.4900    0.0000 C   0  0
    4.0400   -1.0400    0.0000 C   0  0  1  0  0  0
    4.7600    0.2300    0.0000 O   0  0
    3.4900    0.9500    0.0000 C   0  0
    2.7600   -0.3100    0.0000 C   0  0  2  0  0  0
    3.9139    0.6592    0.0000 O   0  0
    3.6492    2.1365    0.0000 C   0  0
    2.2381    2.6452    0.0000 C   0  0
    4.7950    3.1046    0.0000 O   0  0
    1.4900   -1.0400    0.0000 C   0  0  1  0  0  0
    0.2100   -0.3100    0.0000 C   0  0  2  0  0  0
    0.2081    1.1912    0.0000 O   0  0
    1.5064    1.9441    0.0000 C   0  0
    2.8067    1.1962    0.0000 O   0  0
    1.5045    3.4449    0.0000 C   0  0
    2.8011    4.1993    0.0000 C   0  0
    2.7961    5.6993    0.0000 C   0  0
    1.4946    6.4450    0.0000 C   0  0
    0.1980    5.6907    0.0000 C   0  0
    0.2030    4.1907    0.0000 C   0  0
   -1.0600   -1.0400    0.0000 C   0  0  1  0  0  0
   -1.0600    0.4600    0.0000 O   0  0
   -2.3300   -0.3100    0.0000 C   0  0
   -3.6100   -1.0400    0.0000 C   0  0  2  0  0  0
   -4.9070   -0.2866    0.0000 O   0  0
   -3.6100   -2.4900    0.0000 C   0  0
   -2.3300   -3.2200    0.0000 C   0  0
   -2.0200    0.2800    0.0000 C   0  0
   -0.9882    1.3687    0.0000 C   0  0
   -3.4648    0.6831    0.0000 C   0  0
   -4.9070   -3.2434    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  6
 10 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 13  1  0
 16 17  1  1
 17 18  1  0
 18 19  1  0
 18 20  2  0
 21 16  1  6
 21  8  1  0
 21 22  1  0
 22 23  1  1
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 22 32  1  0
 32 33  1  6
 32 34  1  0
 34 35  1  0
 35 36  1  1
 35 37  1  0
 37 38  2  3
 38  5  1  0
 38 39  1  0
 39 32  1  0
 39 40  1  0
 39 41  1  0
 37 42  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23675

> <plate>
PLATE 003

> <well>
G8

> <supplier_cmpd_name>
Baccatin III

> <ctcr_id>
3681

> <supplier_cmpd_id>
T2788

> <smiles>
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c4ccccc4)[C@@]5(O)C[C@H](O)C(=C1C5(C)C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NSC330753,"Baccatin  cento",CHEMBL2005552,s3928,CCG-270153,CCG270153,NSC-330753,NCI60_002895,NCI60002895,NCI60-002895,"NCI60 002895","NSC 330753
NSC 330753","Baccatin III"}

> <pdid>
PD000641

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{332624}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 26 30  0  0  1  0            999 V2000
    2.5228   -3.0436    0.0000 C   0  0
    1.2626   -2.2300    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    2.5793    0.0316    0.0000 O   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -3.7124   -4.0030    0.0000 C   0  0
   -3.1022   -5.3733    0.0000 C   0  0
   -3.7125   -6.7424    0.0000 C   0  0
   -2.8308   -7.9559    0.0000 C   0  0
   -3.4409   -9.3262    0.0000 C   0  0
   -2.5592  -10.5397    0.0000 C   0  0
   -1.0674  -10.3829    0.0000 C   0  0
   -0.4573   -9.0126    0.0000 C   0  0
   -1.3390   -7.7991    0.0000 C   0  0
   -0.7289   -6.4288    0.0000 N   0  0
   -1.6105   -5.2165    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10  3  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 22 23  1  0
 23 24  2  0
 24 12  1  0
 24 15  1  0
 13 25  1  0
 25  9  1  0
 25 26  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23676

> <plate>
PLATE 003

> <well>
G9

> <supplier_cmpd_name>
(S)-(+)-Camptothecin

> <ctcr_id>
3289

> <supplier_cmpd_id>
T1123

> <smiles>
CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5ccccc5nc34)C2=O

> <pd_targets>
{TOP1,ALDH1A1,ALOX15,HPGD,GLA,TP53,RXFP1,LMNA,HSD17B10,KDM4E,BLM,IMPA1,RORC,HIF1A,GMNN,TOP3A,NFKB1,HBB,CYP2C19,LEF,CYP1A2,TOP1B,TSHR,THPO,CYP3A4,HNRNPA1,PMP22,GAA,HTT,CHEK1,MTOR,ABCC4,SSTR1,SSTR2,SSTR
3,SSTR4,SSTR5,HTR2B}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Membrane receptor","Other nuclear protein","Epigenetic regulator","Unclassified protein","Other cytosolic protein","Secreted protein",Transporter,Isomerase,Oxidoreducta
se,Hydrolase,"Family A G protein-coupled receptor",Eraser,"Nuclear receptor","Cytochrome P450",Protease,Kinase,"Primary active transporter","Peptide receptor (family A GPCR)","Lysine demethylase","Nuc
lear hormone receptor subfamily 1","Cytochrome P450 family 2","Metallo protease","Cytochrome P450 family 1","Cytochrome P450 family 3","Cysteine protease","Protein Kinase","ATP-binding cassette","Smal
l molecule receptor (family A GPCR)","Relaxin-like peptide receptor (family A GPCR)","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 2C","Metallo pro
tease MAE clan","Cytochrome P450 family 1A","Glycohormone receptor","Cytochrome P450 family 3A","Cysteine protease CA clan","CAMK protein kinase group","Atypical protein kinase group","ABCC subfamily"
,"Short peptide receptor (family A GPCR)","Monoamine receptor","Relaxin receptor","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 2C19","Metallo protease M34 family","Cytochro
me P450 1A1","Cytochrome P450 3A4","Cysteine protease C1A family","CAMK protein kinase CAMK1 family","Atypical protein kinase PIKK family","Somatostatin receptor","Serotonin receptor","CAMK protein ki
nase CHK1 subfamily","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"DNA topoisomerases","Eicosanoid turnover","G protein-coupled receptors","Chromatin modifying enzymes","Inositol phosphate turnover","Nuclear hormone receptors","Cytoch
rome P450","3.2.1.- Glycosidases","Kinases (EC 2.7.x.x)","ATP-binding cassette transporter family",Lipoxygenases,"Prostaglandin synthases","Relaxin family peptide receptors","1.14.11.- Histone demethy
lases","Inositol monophosphatase","1F. Retinoic acid-related orphans","CYP2 family: drug metabolising subset","CYP1 family","Glycoprotein hormone receptors","CYP3 family","CAMK: Calcium/calmodulin-dep
endent protein kinases",Atypical,"ABCC subfamily","5-Hydroxytryptamine receptors","CAMK-like (CAMKL) family","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","CHK1 subfamily","FRAP subf
amily"}

> <pathway_reactome>
{"Metabolism of proteins",Metabolism,"Cell Cycle",Disease,"DNA Repair","Gene expression (Transcription)","Cellular responses to external stimuli","Immune System",Hemostasis,"Signal Transduction","Deve
lopmental Biology","Post-translational protein modification","Biological oxidations","Metabolism of lipids","Cell Cycle Checkpoints","Infectious disease",Mitotic,"Metabolism of amino acids and derivat
ives","DNA Double-Strand Break Repair","Inositol phosphate metabolism","RNA Polymerase II Transcription","Cellular responses to stress","Cytokine Signaling in Immune system","Innate Immune System","Pl
atelet activation","signaling and aggregation","Signaling by Receptor Tyrosine Kinases","Nervous system development","Diseases of metabolism","Signaling by GPCR",SUMOylation,"Phase I - Functionalizati
on of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Sphingolipid metabolism","G1/S DNA Damage Checkpoints","Leishmania infection","M Phase","Branched-chain amino acid catabol
ism","Homology Directed Repair","Synthesis of IP2",IP,"and Ins in the cytosol","Generic Transcription Pathway","Cellular response to hypoxia","Mitotic G1 phase and G1/S transition","Signaling by Inter
leukins","Neutrophil degranulation","Uptake and actions of bacterial toxins","Platelet Aggregation (Plug Formation)","Signaling by FGFR","EGR2 and SOX10-mediated initiation of Schwann cell myelination
","Diseases of carbohydrate metabolism","Response to elevated platelet cytosolic Ca2+","GPCR ligand binding","SUMO E3 ligases SUMOylate target proteins","Ethanol oxidation","Biosynthesis of DPA-derive
d SPMs","Biosynthesis of DHA-derived SPMs","Glycosphingolipid metabolism","p53-Dependent G1/S DNA damage checkpoint","Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","HDR thr
ough Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Transcriptional regulation by RUNX3","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","G1/S Transition"
,"Interleukin-1 family signaling","Cytochrome P450 - arranged by substrate type","Uptake and function of anthrax toxins","Signaling by FGFR2","Glycogen storage diseases","Transcriptional Regulation by
 MECP2","Transcriptional Regulation by TP53","Platelet degranulation","Class A/1 (Rhodopsin-like receptors)","SUMOylation of DNA replication proteins","Biosynthesis of DPAn-3 SPMs","Biosynthesis of D-
series resolvins","p53-Dependent G1 DNA Damage Response","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","HDR through Homologous Recombination (HRR)","RUNX3 Reg
ulates Immune Response and Cell Migration","Activation of the pre-replicative complex","Interleukin-1 signaling",Xenobiotics,"Biosynthesis of maresins","FGFR2 alternative splicing","Glycogen storage d
isease type II (GAA)","Regulation of MECP2 expression and activity","Regulation of TP53 Activity","Amine ligand-binding receptors","Biosynthesis of DPAn-3-derived protectins and resolvins","Stabilizat
ion of p53","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Homologous DNA Pairing and Strand Exchange","MAP3K8 (TPL2)-dependent MAPK1/3 activation","CYP2
E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of maresin-like SPMs","Regulation of TP53 Expression and Degradation","Serotonin receptors","Autodegradat
ion of the E3 ubiquitin ligase COP1","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange","Regulation of TP53 Degradation"}

> <broad_targets>
{TOP1}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{camptothecin,Camptothecine,(S)-(+)-Camptothecin,(S)(+)Camptothecin,7689-03-4,7689034,Campathecin,(+)-Camptothecine,(+)Camptothecine,d-Camptothecin,dCamptothecin,(+)-Camptothecin,(+)Camptothecin,20(S)
-Camptothecine,20(S)Camptothecine,"21,22-Secocamptothecin-21-oic acid lactone","21,22Secocamptothecin21oic acid lactone",NSC94600,"Camptothecine (8CI)","Camptothecine (S,+)",CHEMB,T1123,1502232,Prestw
-200,"NSC 94600
NSC 94600",CAMPTOTHECIN,"NSC 100880"}

> <pdid>
PD001348

> <targets>
{ADC Cytotoxin,Antibiotic,Apoptosis,Fungal,Influenza Virus,MicroRNA,Topoisomerase}

> <classes>
{antineoplastic,Antibody-drug Conjugate/ADC Related,Anti-infection,Apoptosis,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{24360}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 10  9  0  0  1  0            999 V2000
    6.5000    2.2500    0.0000 N   0  0
    6.5000    0.7500    0.0000 C   0  0  2  0  0  0
    5.2000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 S   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    7.7999   -1.5000    0.0000 O   0  0
    9.0992    0.7496    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  2  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23677

> <plate>
PLATE 003

> <well>
G10

> <supplier_cmpd_name>
S-allyl-L-cysteine

> <ctcr_id>
6822

> <supplier_cmpd_id>
T2772

> <smiles>
N[C@H](CSCC=C)C(O)=O

> <pd_targets>
{ALDH1A1,KDM4E}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Oxidoreductase,Eraser,"Lysine demethylase","Jumonji domain-containing"}

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

> <pathway_reactome>
{Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Ethanol oxidation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{DEOXYALLII,"(S)-3-(Allylthio)-2-aminopropanoic acid","(S)3(Allylthio)2aminopropanoic acid",770742-93-3,770742933,S-ALLYL-D-CYSTEINE,SALLYLDCYSTEINE,L-DEOXYALLIIN,LDEOXYALLIIN,"D-Cysteine, S-2-propeny
l-","DCysteine, S2propenyl",SPECTRUM1505005,SCHEMBL16230008,ZINC1621720,2018AC,ANW-73153,ANW73153,MFCD00210474,AKOS016843493,AM82404,CCG-214732,CCG214732,AS-12178,AS12178,CS-0100203,CS0100203,T2772,15
05005,S-allyl-L-cysteine}

> <pdid>
PD000658

> <targets>
{}

> <classes>
{antineoplastic}

> <pubchem_cids>
{10313252,36689185}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 29 33  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0  1  0  0  0
   -3.8971    3.7500    0.0000 O   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 C   0  0
   -6.8067    5.2164    0.0000 C   0  0
   -8.2985    5.3732    0.0000 C   0  0  1  0  0  0
   -8.9086    4.0029    0.0000 O   0  0
   -7.7943    2.9999    0.0000 C   0  0
   -7.7942    1.4999    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
   -9.0503    6.6692    0.0000 C   0  0
   -8.3026    7.9695    0.0000 C   0  0
  -10.5503    6.6670    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 10  1  0
 18 19  1  0
 19 20  2  0
 21 19  1  6
 21  8  1  0
 21 22  1  0
 22  5  2  0
 22 23  1  0
 23 24  2  0
 24  3  1  0
 24 25  1  0
 25 26  1  0
 13 27  1  1
 27 28  1  0
 27 29  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23678

> <plate>
PLATE 003

> <well>
G11

> <supplier_cmpd_name>
Rotenone

> <ctcr_id>
5504

> <supplier_cmpd_id>
T2970

> <smiles>
COc1cc2OC[C@H]3Oc4c5C[C@@H](Oc5ccc4C(=O)[C@H]3c2cc1OC)C(C)=C

> <pd_targets>
{CYP2C19,ALDH1A1,BLM,CYP3A4,CYBA,TSHR,MT-ND1,NDUFAB1,NDUFV1,LMNA,RORC,GMNN,RECQL,TDP1,FTL,PMP22,LEF,POLB,KDM4E,NPSR1,MT-ND4,MAPT,NS1,CYP2C9,HTR6,MTOR,ABCB11,FFP,HPGD,MAPK1}

> <pathway_gtopdb>
{Enzyme,Transporter,"Membrane receptor","Other nuclear protein","Transcription factor","Unclassified protein","Epigenetic regulator","Other cytosolic protein","Cytochrome P450",Oxidoreductase,"Transme
mbrane 1-electron transfer carriers","Family A G protein-coupled receptor","Nuclear receptor",Hydrolase,Protease,Eraser,Kinase,"Primary active transporter",Transferase,"Cytochrome P450 family 2","Cyto
chrome P450 family 3","Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","Cysteine protease","Metallo protease","Lysine demethylase","Small molecule receptor (family A GPCR)","P
rotein Kinase","ATP-binding cassette","Cytochrome P450 family 2C","Cytochrome P450 family 3A","Glycohormone receptor","Nuclear hormone receptor subfamily 1 group F","Cysteine protease CA clan","Metall
o protease MAE clan","Jumonji domain-containing","Short peptide receptor (family A GPCR)","Monoamine receptor","Atypical protein kinase group","ABCB subfamily","CMGC protein kinase group","Cytochrome 
P450 2C19","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group F member 3","Cysteine protease C1A family","Metallo protease M34 family","Neuropeptide receptor","Cytochrome P450 2C9","Ser
otonin receptor","Atypical protein kinase PIKK family","CMGC protein kinase MAPK family","Atypical protein kinase FRAP subfamily","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Cytochrome P450","G protein-coupled receptors","Nuclear hormone receptors","Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","ATP-binding cassette transporter famil
y","Eicosanoid turnover","CYP2 family: drug metabolising subset","CYP3 family","Glycoprotein hormone receptors","1F. Retinoic acid-related orphans","1.14.11.- Histone demethylases","Neuropeptide S rec
eptor","5-Hydroxytryptamine receptors",Atypical,"ABCB subfamily","Prostaglandin synthases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Phosphatidyl inositol 3' kinase-related kinases (PIKK) famil
y","Mitogen-activated protein kinases (MAP kinases)","FRAP subfamily","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"DNA Repair",Disease,"Cell Cycle","Gene expression (Transcription)","Vesicle-mediated transport","Developmental Biology","Neuronal System","Immune System","Biological oxidations","DNA Doub
le-Strand Break Repair","Metabolism of lipids","Infectious disease","The citric acid (TCA) cycle and respiratory electron transport",Mitotic,"RNA Polymerase II Transcription","Membrane Trafficking","N
ervous system development","Base Excision Repair","Transmission across Chemical Synapses","Innate Immune System","Phase I - Functionalization of compounds","Homology Directed Repair","Biosynthesis of 
specialized proresolving mediators (SPMs)","Leishmania infection","Respiratory electron transport","ATP synthesis by chemiosmotic coupling","and heat production by uncoupling proteins.","M Phase","Gen
eric Transcription Pathway","Mitotic G1 phase and G1/S transition","Nonhomologous End-Joining (NHEJ)","trans-Golgi Network Vesicle Budding","EGR2 and SOX10-mediated initiation of Schwann cell myelinat
ion","Uptake and actions of bacterial toxins","Resolution of Abasic Sites (AP sites)","Neurotransmitter receptors and postsynaptic signal transmission","Metabolism of steroids","Toll-like Receptor Cas
cades","Cytochrome P450 - arranged by substrate type","Ethanol oxidation","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Biosynthesis of DHA-derived SPMs","Leishmania p
arasite growth and survival","Mitotic Metaphase and Anaphase","Transcriptional regulation by RUNX3","G1/S Transition","Golgi Associated Vesicle Biogenesis","Uptake and function of anthrax toxins","Res
olution of AP sites via the multiple-nucleotide patch replacement pathway","Activation of NMDA receptors and postsynaptic events","Transcriptional Regulation by TP53","Bile acid and bile salt metaboli
sm","Toll Like Receptor 5 (TLR5) Cascade",Xenobiotics,"HDR through Homologous Recombination (HRR)","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infection","Comp
lex I biogenesis","Mitotic Anaphase","RUNX3 Regulates Immune Response and Cell Migration","Activation of the pre-replicative complex","PCNA-Dependent Long Patch Base Excision Repair","Post NMDA recept
or activation events","Regulation of TP53 Activity","Synthesis of bile acids and bile salts","Biosynthesis of D-series resolvins","MyD88 cascade initiated on plasma membrane","CYP2E1 reactions","Homol
ogous DNA Pairing and Strand Exchange","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream o
f NMDARs","Regulation of TP53 Expression and Degradation","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","MAP kinase activation","Presynaptic phase of homologous DNA pairing an
d strand exchange","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{rotenone,83-79-4,83794,Dactinol,Paraderil,Barbasco,(-)-Rotenone,()Rotenone,Tubatoxin,Derrin,(-)-cis-Rotenone,()cisRotenone,Derris,Rotenon,"Cube root",Nicouline,Rotocide,Noxfish,Ronone,Canex,Deril,"Li
quid Derris",Cube-Pulver,CubePulver,Dri-Kil,DriKil,Rotessenol,Noxfire,Rotefive,Rotefour,Roten,T2970,NSC26258,200013,"NSC 26258",Rotenone,ROTENONE,CUBE}

> <pdid>
PD002240

> <targets>
{Apoptosis,Autophagy,Mitochondrial Metabolism}

> <classes>
{mitochondrial poison,antineoplastic,acaricide,ectoparasiticide,Apoptosis,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{6758}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 33 36  0  0  1  0            999 V2000
   -2.4346  -11.6804    0.0000 C   0  0
   -1.9873  -13.1122    0.0000 O   0  0
   -1.4185  -10.5759    0.0000 C   0  0
   -1.8661   -9.1434    0.0000 N   0  0
   -0.8500   -8.0388    0.0000 C   0  0
    0.6137   -8.3668    0.0000 O   0  0
   -1.2977   -6.6063    0.0000 C   0  0
   -0.2816   -5.5018    0.0000 C   0  0
   -0.7292   -4.0692    0.0000 C   0  0  1  0  0  0
   -2.1929   -3.7413    0.0000 C   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0  1  0  0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0  2  0  0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2991    2.2500    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
    3.8971    0.7500    0.0000 O   0  0
   -3.8983  -11.3525    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  1  6
 12 13  1  0
 14 13  1  6
 15 14  1  1
 15 16  1  0
 16 17  1  0
 18 17  1  1
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 23 24  1  0
 24 15  1  0
 24 25  1  6
 25 26  1  0
 26 27  1  0
 27 11  1  0
 27 14  1  0
 27 28  1  6
 26 29  1  1
 23 30  1  6
 20 31  1  1
 16 32  1  1
  1 33  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23679

> <plate>
PLATE 003

> <well>
H2

> <supplier_cmpd_name>
Glycocholic acid

> <ctcr_id>
12930

> <supplier_cmpd_id>
T2831

> <smiles>
C(=O)(CNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](C[C@@H]4C[C@@H](CC[C@@]4([C@H]3C[C@@H]([C@]12C)O)C)O)O)O

> <pd_targets>
{AMPC,GPBAR1,ABCB11}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Transporter,Hydrolase,"Family A G protein-coupled receptor","Primary active transporter","Small molecule receptor (family A GPCR)","ATP-binding cassette","Lipid-like ligand
 receptor (family A GPCR)","ABCB subfamily","Steroid-like ligand receptor"}

> <pathway_chembl>
{Receptors,Transporters,"G protein-coupled receptors","ATP-binding cassette transporter family","Bile acid receptor","ABCB subfamily"}

> <pathway_reactome>
{Disease,Metabolism,"Infectious disease","Metabolism of lipids","Leishmania infection","Metabolism of steroids","Leishmania parasite growth and survival","Bile acid and bile salt metabolism","Anti-inf
lammatory response favouring Leishmania parasite infection","Synthesis of bile acids and bile salts","ADORA2B mediated anti-inflammatory cytokines production","Synthesis of bile acids and bile salts v
ia 7alpha-hydroxycholesterol"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Glycocholic acid",glycocholate,475-31-0,475310,N-Choloylglycine,NCholoylglycine,Cholylglycine,"Glycine, N-choloyl-","Glycine, Ncholoyl",UNII-G59NX3I3RT,UNIIG59NX3I3RT,N-CHOLYLGLYCINE,NCHOLYLGLYCINE,
G59NX3I3RT,CHEMBL411070,"3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oylglycine","3alpha,7alpha,12alphatrihydroxy5betacholan24oylglycine",CHEBI:17687,Glycocholic,T2831}

> <pdid>
PD000682

> <targets>
{Others,Endogenous Metabolite}

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

> <pubchem_cids>
{10140}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 30 33  0  0  1  0            999 V2000
   -1.4188  -10.5751    0.0000 C   0  0
   -1.8661   -9.1434    0.0000 O   0  0
   -0.8500   -8.0388    0.0000 C   0  0
    0.6137   -8.3668    0.0000 O   0  0
   -1.2977   -6.6063    0.0000 C   0  0
   -0.2816   -5.5018    0.0000 C   0  0
   -0.7292   -4.0692    0.0000 C   0  0
   -2.1929   -3.7413    0.0000 C   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0  2  0  0  0
    3.8971    0.7500    0.0000 O   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0  2  0  0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0  2  0  0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  9  7  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 14 16  1  0
 17 16  1  1
 17 18  1  0
 18 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 17  1  0
 23 24  1  6
 23 25  1  0
 25 13  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  1
 27 29  1  0
 29  9  1  0
 29 12  1  0
 29 30  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23680

> <plate>
PLATE 003

> <well>
H3

> <supplier_cmpd_name>
Methyl Cholate

> <ctcr_id>
6393

> <supplier_cmpd_id>
T2744

> <smiles>
COC(=O)CCC(C)[C@H]1CCC2C3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@]12C

> <pd_targets>
{CYP3A4,SLCO1B1,SLCO1B3}

> <pathway_gtopdb>
{Enzyme,Transporter,Protease,"Cytochrome P450","Electrochemical transporter","Cysteine protease","Cytochrome P450 family 3","SLC superfamily of solute carriers","Cysteine protease CA clan","Cytochrome
 P450 family 3A","SLC21/SLCO family of organic anion transporting polypeptides","Cysteine protease C1A family","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,Transporters,"Cytochrome P450","SLC superfamily of solute carriers","CYP3 family","SLCO family of organic anion transporting polypeptides"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Biosynthesis of specialized proresolving mediators (SPMs)","Metabolism of steroids","Biosynthesis of DHA-derived SPMs","Bile acid and bile salt metabolism","Biosynt
hesis of maresins","Recycling of bile acids and salts","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"METHYL ESTE",Spectrum_001168,Spectrum001168,Spectrum-001168,"Spectrum 001168",SpecPlus_000362,SpecPlus000362,SpecPlus-000362,"SpecPlus 000362",Spectrum2_001373,Spectrum2001373,Spectrum2-001373,"Spec
trum2 001373",Spectrum3_001409,Spectrum3001409,Spectrum3-001409,"Spectrum3 001409",Spectrum4_001704,Spectrum4001704,Spectrum4-001704,"Spectrum4 001704",Spectrum5_000408,Spectrum5000408,Spectrum5-00040
8,"Spectrum5 000408",BSPBio_003058,BSPBio003058,BSPBio-003058,"BSPBio 003058",KBioGR_002028,KBioGR002028,KBioGR-002028,"KBioGR 002028",KBioSS_001648,KBioSS001648,KBioSS-001648,"KBioSS 001648",DivK1c_0
06458,DivK1c006458,DivK1c-006458,"DivK1c 006458",SPECTRUM1500904,SPBio_001326,SPBio001326,SPBio-001326,"SPBio 001326",KBio1_001402,KBio1001402,KBio1-001402,"KBio1 001402",KBio2_001648,KBio2001648,KBio
2-001648,"KBio2 001648",KBio2_004216,KBio2004216,KBio2-004216,"KBio2 004216",KB,T2744,1500904,"Methyl Cholate","CHOLIC ACID, METHYL ESTER"}

> <pdid>
PD001531

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{6708657}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 16 18  0  0  1  0            999 V2000
    1.3242   -0.0454    0.0000 C   0  0
    0.0000   -0.7500    0.0000 C   0  0  1  0  0  0
    1.3000   -2.2500    0.0000 C   0  0
    2.6000   -1.5000    0.0000 C   0  0
    3.9000   -2.2500    0.0000 C   0  0  2  0  0  0
    5.2000   -1.5000    0.0000 C   0  0  2  0  0  0
    5.9480   -2.7974    0.0000 C   0  0
    4.6488   -3.5470    0.0000 C   0  0
    3.1985   -3.9300    0.0000 C   0  0
    5.7126   -4.6045    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.4989    0.7502    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0  1  0  0  0
   -0.4049    0.7483    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  1
  7  8  1  0
  8  5  1  0
  8  9  1  0
  8 10  1  0
  6 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 15 14  1  6
 15  2  1  0
 15 16  1  0
 16  2  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23681

> <plate>
PLATE 003

> <well>
H4

> <supplier_cmpd_name>
Caryophyllene oxide

> <ctcr_id>
13184

> <supplier_cmpd_id>
T2724

> <smiles>
C[C@@]12CC[C@@H]3[C@H](CC3(C)C)C(=C)CC[C@H]1O2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Caryophyllene oxide","(-)-Caryophyllene oxide","()Caryophyllene oxide",1139-30-6,1139306,"beta-Caryophyllene oxide","betaCaryophyllene oxide","beta-Caryophyllene epoxide","betaCaryophyllene epoxide"
,"(-)Carophyllene oxide","()Carophyllene oxide",(-)-Epoxycaryophyllene,()Epoxycaryophyllene,Epoxycaryophyllene,UNII-S2XU9K448U,UNIIS2XU9K448U,MFCD00134216,CHEMBL508894,S2XU9K448U,T2724}

> <pdid>
PD056180

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{1742210}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 77 84  0  0  1  0            999 V2000
    5.9200   -4.3000    0.0000 O   0  0
    6.1800   -2.7300    0.0000 C   0  0  1  0  0  0
    7.6500   -2.2500    0.0000 C   0  0  1  0  0  0
    7.9100   -0.6900    0.0000 C   0  0  2  0  0  0
    6.7600    0.2400    0.0000 C   0  0  1  0  0  0
    7.0000    1.9300    0.0000 O   0  0
    5.8600    2.9600    0.0000 C   0  0  1  0  0  0
    6.2500    4.4900    0.0000 C   0  0  1  0  0  0
    5.1800    5.5900    0.0000 C   0  0  2  0  0  0
    3.6500    5.1900    0.0000 C   0  0  1  0  0  0
    2.6000    6.2500    0.0000 O   0  0
    1.0300    6.3800    0.0000 C   0  0  1  0  0  0
    0.4000    7.7800    0.0000 C   0  0  1  0  0  0
   -1.1700    7.8600    0.0000 C   0  0  2  0  0  0
   -1.9800    6.5900    0.0000 C   0  0  1  0  0  0
   -3.5400    6.6800    0.0000 O   0  0
   -4.4200    5.3600    0.0000 C   0  0  1  0  0  0
   -5.9400    5.4700    0.0000 C   0  0  1  0  0  0
   -6.7800    4.2800    0.0000 C   0  0  2  0  0  0
   -6.1200    2.8600    0.0000 C   0  0  1  0  0  0
   -6.7600    1.4200    0.0000 O   0  0
   -6.3100   -0.1600    0.0000 C   0  0  1  0  0  0
   -7.5000   -1.2200    0.0000 C   0  0  1  0  0  0
   -7.2500   -2.7200    0.0000 C   0  0  2  0  0  0
   -5.8600   -3.2900    0.0000 C   0  0  1  0  0  0
   -5.6000   -4.8600    0.0000 O   0  0
   -3.8800   -5.5000    0.0000 C   0  0  1  0  0  0
   -3.5800   -7.0100    0.0000 C   0  0  1  0  0  0
   -2.0800   -7.5300    0.0000 C   0  0  2  0  0  0
   -0.9400   -6.5500    0.0000 C   0  0  1  0  0  0
    0.4900   -7.2600    0.0000 O   0  0
    1.8300   -6.5000    0.0000 C   0  0  1  0  0  0
    3.1600   -7.2900    0.0000 C   0  0  1  0  0  0
    4.5100   -6.5000    0.0000 C   0  0  2  0  0  0
    4.5500   -5.0500    0.0000 C   0  0  2  0  0  0
    3.2000   -4.1800    0.0000 O   0  0
    1.8300   -4.9800    0.0000 C   0  0  2  0  0  0
    0.5217   -4.2455    0.0000 C   0  0
    0.5023   -2.7456    0.0000 O   0  0
    5.8008   -7.2641    0.0000 O   0  0
    3.1551   -8.7900    0.0000 O   0  0
   -1.2000   -4.9600    0.0000 O   0  0
   -2.7000   -4.4900    0.0000 C   0  0  2  0  0  0
   -3.0032   -3.0203    0.0000 C   0  0
   -1.8832   -2.0225    0.0000 O   0  0
   -1.7994   -9.0035    0.0000 O   0  0
   -4.7111   -7.9952    0.0000 O   0  0
   -4.5900   -2.2900    0.0000 O   0  0
   -4.8700   -0.7600    0.0000 C   0  0  2  0  0  0
   -3.6988    0.1787    0.0000 C   0  0
   -2.3008   -0.3651    0.0000 O   0  0
   -8.4226   -3.6555    0.0000 O   0  0
   -8.9146   -0.7212    0.0000 O   0  0
   -4.5300    2.7000    0.0000 O   0  0
   -3.6900    4.0000    0.0000 C   0  0  2  0  0  0
   -2.1912    3.9372    0.0000 C   0  0
   -1.4953    2.6084    0.0000 O   0  0
   -8.2740    4.4145    0.0000 O   0  0
   -6.5815    6.8259    0.0000 O   0  0
   -1.2700    5.1400    0.0000 O   0  0
    0.2700    5.0100    0.0000 C   0  0  2  0  0  0
    0.9685    3.6837    0.0000 C   0  0
    0.1693    2.4144    0.0000 O   0  0
   -1.8574    9.1932    0.0000 O   0  0
    1.2463    9.0185    0.0000 O   0  0
    3.2400    3.7100    0.0000 O   0  0
    4.3800    2.6100    0.0000 C   0  0  2  0  0  0
    3.9970    1.1588    0.0000 C   0  0
    2.5499    0.7638    0.0000 O   0  0
    5.5826    7.0350    0.0000 O   0  0
    7.6992    4.8771    0.0000 O   0  0
    5.2500   -0.2400    0.0000 O   0  0
    5.0000   -1.8200    0.0000 C   0  0  2  0  0  0
    3.6155   -2.3973    0.0000 C   0  0
    2.4223   -1.4882    0.0000 O   0  0
    9.3124   -0.1576    0.0000 O   0  0
    8.7874   -3.2279    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  6
  7  6  1  6
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 12 11  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 17 16  1  6
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  6
 22 21  1  6
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  6
 27 26  1  6
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  6
 32 31  1  6
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35  1  1  6
 35 36  1  0
 36 37  1  0
 37 32  1  0
 37 38  1  1
 38 39  1  0
 34 40  1  6
 33 41  1  1
 30 42  1  0
 42 43  1  0
 43 27  1  0
 43 44  1  1
 44 45  1  0
 29 46  1  6
 28 47  1  1
 25 48  1  0
 48 49  1  0
 49 22  1  0
 49 50  1  1
 50 51  1  0
 24 52  1  6
 23 53  1  1
 20 54  1  0
 54 55  1  0
 55 17  1  0
 55 56  1  1
 56 57  1  0
 19 58  1  6
 18 59  1  1
 15 60  1  0
 60 61  1  0
 61 12  1  0
 61 62  1  1
 62 63  1  0
 14 64  1  6
 13 65  1  1
 10 66  1  0
 66 67  1  0
 67  7  1  0
 67 68  1  1
 68 69  1  0
  9 70  1  6
  8 71  1  1
  5 72  1  0
 72 73  1  0
 73  2  1  0
 73 74  1  1
 74 75  1  0
  4 76  1  6
  3 77  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23682

> <plate>
PLATE 003

> <well>
H5

> <supplier_cmpd_name>
Beta-Cyclodextrin

> <ctcr_id>
13707

> <supplier_cmpd_id>
T2951

> <smiles>
O1[C@H]2[C@@H]([C@H]([C@@H](O[C@H]3[C@@H]([C@H]([C@@H](O[C@H]4[C@@H]([C@H]([C@@H](O[C@H]5[C@@H]([C@H]([C@@H](O[C@H]6[C@@H]([C@H]([C@@H](O[C@H]7[C@@H]([C@H]([C@@H](O[C@H]8[C@@H]([C@H]([C@@H]1O[C@@H]8CO
)O)O)O[C@@H]7CO)O)O)O[C@@H]6CO)O)O)O[C@@H]5CO)O)O)O[C@@H]4CO)O)O)O[C@@H]3CO)O)O)O[C@@H]2CO)O)O

> <pd_targets>
{TSHR,LMNA,ALDH1A1,ABL2}

> <pathway_gtopdb>
{"Membrane receptor","Other nuclear protein",Enzyme,"Family A G protein-coupled receptor",Oxidoreductase,"Peptide receptor (family A GPCR)","Glycohormone receptor",Kinase,"Protein Kinase","TK protein 
kinase group","Tyrosine protein kinase Abl family"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Glycoprotein hormone receptors","Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Non-receptor tyrosine kinases (nRTKs)","Abl family"}

> <pathway_reactome>
{Disease,"Cell Cycle",Metabolism,"Infectious disease",Mitotic,"Biological oxidations","Leishmania infection","M Phase","Phase I - Functionalization of compounds","Leishmania parasite growth and surviv
al","Mitotic Metaphase and Anaphase","Ethanol oxidation","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","ADORA2B mediated anti-inflammatory cytokines productio
n","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation","Developmental Biology","Nervous system development","Axon guidance","Signaling by ROBO receptors","Role of ABL 
in ROBO-SLIT signaling"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{ETACYCLODEXTRI,heptakis(hydroxymethyl)(?)tetradecol,Tox21_111017,Tox21111017,Tox21-111017,"Tox21 111017",Tox21_201006,Tox21201006,Tox21-201006,"Tox21 201006",EBD952338,beta-CYCLODEXTRIN,betaCYCLODEXT
RIN,Betadex,Cyclomaltoheptaose,Cycloheptaglucan,Cycloheptaamylose,Cycloheptaglucosan,7585-39-9,7585399,Kleptose,b-Cyclodextrin,bCyclodextrin,beta-Cycloamylose,betaCycloamylose,Cycloheptapen,T2951,Beta
-Cyclodextrin}

> <pdid>
PD002507

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{444041}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 28 31  0  0  1  0            999 V2000
   -2.1929   -3.7413    0.0000 C   0  0
   -0.7292   -4.0692    0.0000 C   0  0
   -0.2816   -5.5018    0.0000 C   0  0
   -1.2977   -6.6063    0.0000 C   0  0
   -0.8500   -8.0388    0.0000 C   0  0
    0.6137   -8.3668    0.0000 O   0  0
   -1.8656   -9.1428    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0  2  0  0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0  2  0  0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  8  2  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 15 14  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 15  1  0
 21 22  1  6
 21 23  1  0
 23 12  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  1
 25 27  1  0
 27  8  1  0
 27 11  1  0
 27 28  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23683

> <plate>
PLATE 003

> <well>
H6

> <supplier_cmpd_name>
Deoxycholic acid

> <ctcr_id>
5839

> <supplier_cmpd_id>
T2965

> <smiles>
CC(CCC(O)=O)[C@H]1CCC2C3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@]12C

> <pd_targets>
{FPR1,GPBAR1,KSI,NR1H4,SLC10A2}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Transcription factor",Transporter,Protease,"Family A G protein-coupled receptor",Isomerase,"Nuclear receptor","Electrochemical transporter","Cysteine protease","Peptide re
ceptor (family A GPCR)","Small molecule receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","SLC superfamily of solute carriers","Cysteine protease CA clan","N-formyl methionyl peptide re
ceptor","Lipid-like ligand receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group H","SLC10 family of sodium-bile acid co-transporters","Cysteine protease C1A family","Steroid-like liga
nd receptor","Nuclear hormone receptor subfamily 1 group H member 4"}

> <pathway_chembl>
{Receptors,Transporters,"G protein-coupled receptors","Nuclear hormone receptors","SLC superfamily of solute carriers","Formylpeptide receptors","Bile acid receptor","1H. Liver X receptor-like recepto
rs","SLC10 family of sodium-bile acid co-transporters"}

> <pathway_reactome>
{"Signal Transduction",Disease,Metabolism,"Signaling by GPCR","Infectious disease","Metabolism of lipids","GPCR ligand binding","Leishmania infection","Metabolism of steroids","Class A/1 (Rhodopsin-li
ke receptors)","Leishmania parasite growth and survival","Bile acid and bile salt metabolism","Peptide ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","S
ynthesis of bile acids and bile salts","Recycling of bile acids and salts","Formyl peptide receptors bind formyl peptides and many other ligands","ADORA2B mediated anti-inflammatory cytokines producti
on","Synthesis of bile acids and bile salts via 27-hydroxycholesterol"}

> <broad_targets>
{FPR1,GPBAR1}

> <broad_moa>
{"biliverdin reductase A activator","G protein-coupled receptor agonist"}

> <synonyms>
{Spectrum_000629,Spectrum000629,Spectrum-000629,"Spectrum 000629",SpecPlus_000338,SpecPlus000338,SpecPlus-000338,"SpecPlus 000338",Spectrum2_000356,Spectrum2000356,Spectrum2-000356,"Spectrum2 000356",
Spectrum3_000110,Spectrum3000110,Spectrum3-000110,"Spectrum3 000110",Spectrum4_001389,Spectrum4001389,Spectrum4-001389,"Spectrum4 001389",Spectrum5_000098,Spectrum5000098,Spectrum5-000098,"Spectrum5 0
00098",BSPBio_001700,BSPBio001700,BSPBio-001700,"BSPBio 001700",KBioGR_001718,KBioGR001718,KBioGR-001718,"KBioGR 001718",KBioSS_001109,KBioSS001109,KBioSS-001109,"KBioSS 001109",SPECTRUM100566,DivK1c_
006434,DivK1c006434,DivK1c-006434,"DivK1c 006434",SPBio_000451,SPBio000451,SPBio-000451,"SPBio 000451",SCHEMBL14188098,KBio1_001378,KBio1001378,KBio1-001378,"KBio1 001378",KBio2_001109,KBio2001109,KBi
o2-001109,"KBio2 001109",KBio2_0036,KBio20036,KBio2-0036,"KBio2 0036",T2965,100566,"Deoxycholic acid","DEOXYCHOLIC ACID"}

> <pdid>
PD002269

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{6708651}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 14 13  0  0  0  0            999 V2000
    5.2000   -1.5000    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 O   0  0
    0.0007    0.0004    0.0000 O   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 O   0  0
    7.7999    0.0000    0.0000 C   0  0
    7.7999   -1.5000    0.0000 O   0  0
    9.0992    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  2 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23684

> <plate>
PLATE 003

> <well>
H7

> <supplier_cmpd_name>
Mucic Acid

> <ctcr_id>
5243

> <supplier_cmpd_id>
T2877

> <smiles>
OC(C(O)C(O)C(O)=O)C(O)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{Schleimsaure,"Saccharolactic acid","2,3,4,5-Tetrahydroxyhexanedioic acid","2,3,4,5Tetrahydroxyhexanedioic acid","Galactaric acid, D-","Galactaric acid, D",Galactaric-acid-,Galactaricacid,"Tetrahydrox
yadipic acid",NSC8127,"2,3,4,5-Tetrahydroxyadipic Acid","2,3,4,5Tetrahydroxyadipic Acid","Tetrahydroxyhexanedioic acid","mucic acid (galactaric acid)",T2877,1501211,"Mucic Acid","MUCIC ACID"}

> <pdid>
PD001446

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{607}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 14 12  0  0  1  0            999 V2000
    7.5987    0.0016    0.0000 Cl  0  5
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0031    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
    5.0987    0.0016    0.0000 H   0  3
  3  2  1  6
  3  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  1  0
  7 10  1  0
 10 11  1  6
 10 12  1  0
 12  3  1  0
 12 13  1  1
M  CHG  2   1  -1  14   1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23685

> <plate>
PLATE 003

> <well>
H8

> <supplier_cmpd_name>
Glucosamine hydrochloride

> <ctcr_id>
4298

> <supplier_cmpd_id>
T2941

> <smiles>
[Cl-].N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O.[H+]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{IL1B}

> <broad_moa>
{"glycosylated protein precursor"}

> <synonyms>
{"glu-cosamine hydrochloride","glucosamine hydrochloride","3h-glucosamine hydrochloride","3hglucosamine hydrochloride",SCHEMBL21212,SPECTRUM1500316,HMS1920B13,Pharmakon1600-01500316,Pharmakon160001500
316,CCG-39600,CCG39600,NSC757051,NSC-757051,T4869,T4884,T0591,T0887,T4812,T0592,1500316,D-(+)-ALLOSE,±-D-Glucose,Alpha-D-galactose,D(+)-Glucose,D-Mannose,Mannose,"GLUCOSAMINE HYDROCHLORIDE"}

> <pdid>
PD159046

> <targets>
{Endogenous Metabolite}

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

> <pubchem_cids>
{9859210,11031243}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16  5  1  0
 16 17  2  0
 17  2  1  0
 17 18  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23686

> <plate>
PLATE 003

> <well>
H9

> <supplier_cmpd_name>
Alizarin

> <ctcr_id>
1202

> <supplier_cmpd_id>
T2949

> <smiles>
Oc1ccc2C(=O)c3ccccc3C(=O)c2c1O

> <pd_targets>
{MAOA,MAPT,BCL2,RECQL,KDM4E,ALOX15,CYP3A4,DYRK1A,ALDH1A1,HPGD,GAG-POL,MCL1,APEX1,MAPK1,HSD17B10,CYP1B1,IMPA1,ALOX12}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Ion channel","Epigenetic regulator",Oxidoreductase,"Other ion channel",Eraser,"Cytochrome P450",Kinase,Transferase,Hydrolase,"Miscellaneous ion channel","Lysine deme
thylase","Cytochrome P450 family 3","Protein Kinase","Cytochrome P450 family 1","Bcl-2 family","Jumonji domain-containing","Cytochrome P450 family 3A","CMGC protein kinase group","Cytochrome P450 fami
ly 1B","Cytochrome P450 3A4","CMGC protein kinase DYRK family","CMGC protein kinase MAPK family","Cytochrome P450 1B1","CMGC protein kinase Dyrk1 subfamily","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,"Other protein targets","Catecholamine turnover","B-cell lymphoma 2 (Bcl-2) protein family","Chromatin modifying enzymes","Eicosanoid turnover","Cytochrome P450","Kinases (EC 2.7.x.x)","Inosi
tol phosphate turnover","1.14.11.- Histone demethylases",Lipoxygenases,"CYP3 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Prostaglandin synthases","CYP1 family","Inositol monophosphatase",
"Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Mitogen-activated protein kinases (MAP kinases)","Dyrk1 subfamily","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Neuronal System","Immune System","Cell Cycle",Disease,"DNA Repair","Biological oxidations","Transmission across Chemical Synapses","Innate Immune System","Metabolism of lipids",Mitotic,"I
nfectious disease","Cytokine Signaling in Immune system","Base Excision Repair","Metabolism of amino acids and derivatives","Inositol phosphate metabolism","Phase I - Functionalization of compounds","
Neurotransmitter receptors and postsynaptic signal transmission","Nucleotide-binding domain","leucine rich repeat containing receptor (NLR) signaling pathways","Biosynthesis of specialized proresolvin
g mediators (SPMs)","Mitotic G1 phase and G1/S transition","HIV Infection","Signaling by Interleukins","Resolution of Abasic Sites (AP sites)","Toll-like Receptor Cascades","Branched-chain amino acid 
catabolism","Synthesis of IP2",IP,"and Ins in the cytosol","Amine Oxidase reactions","Activation of NMDA receptors and postsynaptic events",Inflammasomes,"Biosynthesis of DPA-derived SPMs","Biosynthes
is of DHA-derived SPMs","G0 and Early G1","Ethanol oxidation","HIV Life Cycle","Interleukin-4 and Interleukin-13 signaling","Resolution of AP sites via the multiple-nucleotide patch replacement pathwa
y","Toll Like Receptor 5 (TLR5) Cascade","Cytochrome P450 - arranged by substrate type","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Post NMDA receptor activation events
","The NLRP1 inflammasome","Biosynthesis of DPAn-3 SPMs","Biosynthesis of maresins","Biosynthesis of D-series resolvins","Early Phase of HIV Life Cycle","PCNA-Dependent Long Patch Base Excision Repair
","MyD88 cascade initiated on plasma membrane","Endogenous sterols","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived protectins and resolvins","Biosynthesis of maresin-like SP
Ms","Integration of provirus","MAP kinase activation","Biosynthesis of DPAn-3-derived maresins","2-LTR circle formation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs
 are inactivated"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"Mordant Red 11","1,2-Dihydroxyanthraquinone","1,2Dihydroxyanthraquinone",Alizarin,72-48-0,72480,"1,2-dihydroxyanthracene-9,10-dione","1,2dihydroxyanthracene9,10dione","Alizarin Red","Alizarin B","Tu
rkey Red","1,2-Anthraquinonediol","1,2Anthraquinonediol",ALIZARINE,"1,2-Dihydroxy-9,10-anthracenedione","1,2Dihydroxy9,10anthracenedione",Alizarina,"Alizarine Red",Alizari,T2949,210850,ALIZARIN}

> <pdid>
PD002137

> <targets>
{}

> <classes>
{antimutagen}

> <pubchem_cids>
{6293}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 23 23  0  0  0  0            999 V2000
   12.7436    6.7870    0.0000 C   0  0
   11.2519    6.6299    0.0000 C   0  0
   10.6409    5.2591    0.0000 C   0  0
    9.1483    5.1018    0.0000 C   0  0
    8.5373    3.7310    0.0000 C   0  0
    7.0448    3.5738    0.0000 C   0  0
    6.4338    2.2030    0.0000 C   0  0
    4.9412    2.0457    0.0000 C   0  0
    4.3302    0.6749    0.0000 C   0  0
    2.8377    0.5177    0.0000 C   0  0
    2.2267   -0.8531    0.0000 C   0  0
    3.1112   -2.0656    0.0000 C   0  0
    2.5034   -3.4369    0.0000 O   0  0
    4.6028   -1.9068    0.0000 O   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -2.6401    0.8578    0.0000 O   0  0
   -0.7500   -1.0323    0.0000 O   0  0
    0.1234   -2.3817    0.0000 C   0  0
    1.0053   -3.5951    0.0000 O   0  0
   -1.3683   -2.5393    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 15  1  0
 15 21  1  0
 21 22  1  0
 21 23  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23687

> <plate>
PLATE 003

> <well>
H10

> <supplier_cmpd_name>
Spiculisporic Acid

> <ctcr_id>
5758

> <supplier_cmpd_id>
T2828

> <smiles>
CCCCCCCCCCC(C(O)=O)C1(CCC(=O)O1)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Spiculisporic acid",469-77-2,469772,"4,5-Dicarboxy-gamma-pentadecanolactone","4,5Dicarboxygammapentadecanolactone","Spiculesporic acid",MLS003115257,NSC244387,"4,5-dicarboxy-4-pentadecanolide","4,5d
icarboxy4pentadecanolide","2-(1-carboxyundecyl)-5-oxotetrahydrofuran-2-carboxylic acid","2(1carboxyundecyl)5oxotetrahydrofuran2carboxylic acid",65759-98-0,65759980,SPICULISPORICACID,SCHEM,T2828,"NSC 2
44387","Spiculisporic Acid","SPICULISPORIC ACID"}

> <pdid>
PD000138

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{316426}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
  7 11  1  0
  5 12  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23688

> <plate>
PLATE 003

> <well>
H11

> <supplier_cmpd_name>
Phloracetophenone

> <ctcr_id>
13139

> <supplier_cmpd_id>
T2840

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

> <pd_targets>
{HPGD,CYP3A4,KMT2A,MEN1}

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

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover","Cytochrome P450","Prostaglandin synthases","CYP3 family"}

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

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{480660,"1-(2,4,6-Trihydroxyphenyl)ethanone","1(2,4,6Trihydroxyphenyl)ethanone","2',4',6'-Trihydroxyacetophenone","2',4',6'Trihydroxyacetophenone",Phloracetophenone,PHLOROACETOPHENONE,"2,4,6-Trihydrox
yacetophenone","2,4,6Trihydroxyacetophenone",Acetophloroglucine,Acetylphloroglucinol,"Ethanone, 1-(2,4,6-trihydroxyphenyl)-","Ethanone, 1(2,4,6trihydroxyphenyl)",2-Acetylp,2Acetylp,T2840}

> <pdid>
PD001997

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{68073}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 31 34  0  0  1  0            999 V2000
   -1.4188  -10.5751    0.0000 C   0  0
   -1.8661   -9.1434    0.0000 C   0  0
   -3.3298   -8.8154    0.0000 C   0  0
   -0.8500   -8.0388    0.0000 C   0  0
   -1.2977   -6.6063    0.0000 C   0  0
   -0.2816   -5.5018    0.0000 C   0  0
   -0.7292   -4.0692    0.0000 C   0  0
   -2.1929   -3.7413    0.0000 C   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0  2  0  0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
    0.0030    7.5008    0.0000 O   0  0
    1.3038    8.2494    0.0000 C   0  0
    2.6016    7.4972    0.0000 C   0  0
    1.3069    9.7494    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  9  7  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 21 22  1  6
 21 23  1  0
 23 13  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26  9  1  0
 26 12  1  0
 26 27  1  6
 18 28  1  6
 28 29  1  0
 29 30  1  0
 29 31  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23689

> <plate>
PLATE 004

> <well>
A2

> <supplier_cmpd_name>
Cholesteryl Acetate

> <ctcr_id>
1302

> <supplier_cmpd_id>
T2918

> <smiles>
CC(C)CCCC(C)[C@H]1CCC2C3CC=C4C[C@H](CC[C@]4(C)C3CC[C@]12C)OC(C)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Cholesteryl acetate",Spectrum_001758,Spectrum001758,Spectrum-001758,"Spectrum 001758",Spectrum2_001797,Spectrum2001797,Spectrum2-001797,"Spectrum2 001797",Spectrum3_001260,Spectrum3001260,Spectrum3-
001260,"Spectrum3 001260",Spectrum4_001632,Spectrum4001632,Spectrum4-001632,"Spectrum4 001632",Spectrum5_000443,Spectrum5000443,Spectrum5-000443,"Spectrum5 000443",BSPBio_002800,BSPBio002800,BSPBio-00
2800,"BSPBio 002800",KBioGR_002063,KBioGR002063,KBioGR-002063,"KBioGR 002063",KBioSS_002238,KBioSS002238,KBioSS-002238,"KBioSS 002238",SPECTRUM307031,SPBio_001753,SPBio001753,SPBio-001753,"SPBio 00175
3",SCHEMBL12947808,KBio2_002238,KBio2002238,KBio2-002238,"KBio2 002238",KBio2_004806,KBio2004806,KBio2-004806,"KBio2 004806",KBio2_007374,KBio2007374,KBio2-007374,"KBio2 007374",KB,T2918,307031,"Chole
steryl Acetate","CHOLESTERYL ACETATE"}

> <pdid>
PD001986

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{6710693}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 28 31  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0000    3.0000    0.0000 C   0  0  2  0  0  0
    1.2990    3.7500    0.0000 C   0  0  1  0  0  0
    2.5981    3.0000    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0  2  0  0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    7.5000    0.0000 O   0  0
   -1.2991    2.2500    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.2851   -2.9666    0.0000 C   0  0  2  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
   -0.7338   -4.0650    0.0000 C   0  0  1  0  0  0
   -2.1972   -3.7322    0.0000 C   0  0
   -3.2179   -4.8325    0.0000 C   0  0
   -4.6813   -4.4996    0.0000 C   0  0
   -5.7020   -5.6000    0.0000 C   0  0
   -7.1647   -5.2673    0.0000 C   0  0
   -5.2592   -7.0331    0.0000 C   0  0
   -0.2910   -5.4982    0.0000 C   0  0
   -1.2212   -2.3711    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  6
  6  7  1  0
  2  7  1  1
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  4  1  0
  9 12  1  6
  4 13  1  6
  3 14  1  6
 14 15  1  0
 15 16  1  0
 16  1  1  0
 16 17  1  0
 17 18  1  6
 18 19  1  0
  1 19  1  6
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 20 27  1  6
 16 28  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23690

> <plate>
PLATE 004

> <well>
A3

> <supplier_cmpd_name>
Dihydrocholesterol

> <ctcr_id>
13708

> <supplier_cmpd_id>
T2962

> <smiles>
[C@H]12[C@H]3[C@@H]([C@@]4([C@@H](CC3)C[C@H](CC4)O)C)CC[C@@]1([C@H](CC2)[C@@H](CCCC(C)C)C)C

> <pd_targets>
{INPP5D}

> <pathway_gtopdb>
{Enzyme,Phosphatase}

> <pathway_chembl>
{Enzymes,"Inositol phosphate turnover","Inositol polyphosphate phosphatases"}

> <pathway_reactome>
{"Immune System","Cytokine Signaling in Immune system","Signaling by Interleukins",Interleukin-3,"Interleukin-5 and GM-CSF signaling","Interleukin receptor SHC signaling"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Dihydrocholesterol,80-97-7,80977,beta-Cholestanol,betaCholestanol,5alpha-Cholestan-3beta-ol,5alphaCholestan3betaol,Zymostanol,5alpha-Cholestanol,5alphaCholestanol,CHOLESTANOL,Cholestan-3beta-ol,Chole
stan3betaol,Dihydrocholesterin,"Cholestan-3-ol, (3beta,5alpha)-","Cholestan3ol, (3beta,5alpha)",5-alpha-Cholestan-3-beta-ol,Cholestan-3-ol,Cholestan3ol,(3b,5a),T2962}

> <pdid>
PD002066

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{6665}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8983    0.7459    0.0000 O   0  0
   -2.6030    2.9977    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  4  8  1  0
  8  9  2  0
  8 10  1  0
  3 11  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23691

> <plate>
PLATE 004

> <well>
A4

> <supplier_cmpd_name>
Gentisic acid

> <ctcr_id>
13297

> <supplier_cmpd_id>
T2857

> <smiles>
c1cc(c(cc1O)C(=O)O)O

> <pd_targets>
{CA14,CA9,CA1,CA7,CA12,ALOX5,CA2}

> <pathway_gtopdb>
{Enzyme,Lyase,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Carbonic anhydrases","Eicosanoid turnover",Lipoxygenases}

> <pathway_reactome>
{Metabolism,"Cellular responses to external stimuli","Immune System","Transport of small molecules","Reversible hydration of carbon dioxide","Cellular responses to stress","Cytokine Signaling in Immun
e system","Metabolism of lipids","O2/CO2 exchange in erythrocytes","Cellular response to hypoxia","Signaling by Interleukins","Biosynthesis of specialized proresolving mediators (SPMs)","Erythrocytes 
take up carbon dioxide and release oxygen","Regulation of gene expression by Hypoxia-inducible Factor","Interleukin-12 family signaling","Biosynthesis of DPA-derived SPMs","Interleukin-12 signaling","
Biosynthesis of DPAn-3 SPMs","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","Biosynthesis of DPAn-3-derived 13-series resolvins"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"2,5-DIHYDROXYBENZOIC ACID","2,5DIHYDROXYBENZOIC ACID","gentisic acid",490-79-9,490799,"Benzoic acid, 2,5-dihydroxy-","Benzoic acid, 2,5dihydroxy","Hydroquinonecarboxylic acid",Gentisate,"5-Hydroxysa
licylic acid","5Hydroxysalicylic acid",Gensigen,Gensigon,"2,5-Dioxybenzoic acid","2,5Dioxybenzoic acid","2,5-Dhba","2,5Dhba","Gentisinic acid","Salicylic acid",5,T2857,"Gentisic acid"}

> <pdid>
PD002127

> <targets>
{Others}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{3469}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 30 35  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.8256    0.9670    0.0000 O   0  0
   -3.1375    2.4342    0.0000 C   0  0
   -4.2511    3.4361    0.0000 C   0  0
   -3.6410    4.8064    0.0000 C   0  0
   -4.2392    6.1763    0.0000 C   0  0
   -5.7305    6.3383    0.0000 C   0  0
   -6.3358    7.7107    0.0000 C   0  0
   -5.4499    8.9212    0.0000 C   0  0
   -6.0552   10.2936    0.0000 C   0  0
   -5.1693   11.5040    0.0000 C   0  0  1  0  0  0
   -5.7746   12.8765    0.0000 O   0  0
   -3.6781   11.3421    0.0000 C   0  0
   -3.0727    9.9696    0.0000 C   0  0
   -3.9586    8.7592    0.0000 C   0  0  1  0  0  0
   -2.4674    8.5972    0.0000 C   0  0
   -3.3533    7.3867    0.0000 C   0  0
   -1.8621    7.2247    0.0000 C   0  0
   -1.2567    5.8523    0.0000 C   0  0
   -2.1493    4.6496    0.0000 C   0  0  1  0  0  0
   -0.6837    4.3300    0.0000 C   0  0
   -1.8384    3.1842    0.0000 C   0  0
   -0.7237    2.1806    0.0000 C   0  0  2  0  0  0
    0.7376    2.5192    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 15  1  0
 21 22  1  1
 21 23  1  0
 23 12  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 11  1  0
 26 27  1  1
 26 28  1  0
 28  9  1  0
 28 29  1  0
 29  5  1  0
 29 30  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23692

> <plate>
PLATE 004

> <well>
A5

> <supplier_cmpd_name>
Diosgenin

> <ctcr_id>
3529

> <supplier_cmpd_id>
T2867

> <smiles>
C[C@@H]1CC[C@@]2(OC1)OC3CC4C5CC=C6C[C@@H](O)CC[C@]6(C)C5CC[C@]4(C)C3[C@@H]2C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{steroid}

> <synonyms>
{C27H42O3,512-04-9,512049,Spectrum_000780,Spectrum000780,Spectrum-000780,"Spectrum 000780",SpecPlus_000627,SpecPlus000627,SpecPlus-000627,"SpecPlus 000627",Spectrum2_000218,Spectrum2000218,Spectrum2-0
00218,"Spectrum2 000218",Spectrum3_001251,Spectrum3001251,Spectrum3-001251,"Spectrum3 001251",Spectrum4_001354,Spectrum4001354,Spectrum4-001354,"Spectrum4 001354",Spectrum5_000287,Spectrum5000287,Spec
trum5-000287,"Spectrum5 000287",BSPBio_002782,BSPBio002782,BSPBio-002782,"BSPBio 002782",KBioGR_001907,KBioGR001907,KBioGR-001907,"KBioGR 001907",KBioSS_001260,KBioSS001260,KBioSS-001260,"KBioSS 00126
0",SPECTRUM100318,DivK1c_006723,DivK1c006723,DivK1c-006723,"DivK1c 006723",SPBio_000235,SPBio000235,SPBio-000235,"SPBio 000235",KBio1_001667,KBio1001667,KBio1-001667,"KBio1 001667",KBio2_001260,KBio20
01260,KBio2-001260,"KBio2 001260",KBio2_003828,KBio2003828,KBio2-003828,"KBio2 003828",KBio,T2867,100318,Diosgenin,DIOSGENIN}

> <pdid>
PD002291

> <targets>
{}

> <classes>
{"estrogen; LD50(rat) 4872 mg/kg ip. LD50 (mouse) >8000 mg/kg po",antiinflammatory}

> <pubchem_cids>
{6708723}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -3.8983   -0.7459    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3032   -3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  7 10  2  0
 10  3  1  0
 10 11  1  0
 11 12  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23693

> <plate>
PLATE 004

> <well>
A6

> <supplier_cmpd_name>
o-Veratraldehyde

> <ctcr_id>
3783

> <supplier_cmpd_id>
T2975

> <smiles>
COc1cccc(C=O)c1OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{VERATRALDEHYD,"2,3-Dimethoxybenzaldehyde","2,3Dimethoxybenzaldehyde",86-51-1,86511,o-Veratraldehyde,oVeratraldehyde,"Benzaldehyde, 2,3-dimethoxy-","Benzaldehyde, 2,3dimethoxy",MFCD00003309,UNII-8ALP3
SY00L,UNII8ALP3SY00L,"2,3-Dimethoxy-benzaldehyde",8ALP3SY00L,"Benzaldehyde,3-dimethoxy-","Benzaldehyde,3dimethoxy","2,3-Dimethoxybenzaldehyde, 97","2,3Dimethoxybenzaldehyde, 97","EINECS 201-677-7","EI
NECS 2016777","NSC 4",T2975,231074,o-VERATRALDEHYDE}

> <pdid>
PD002088

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{66581}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 12 12  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    1.2626   -2.2300    0.0000 C   0  0
    2.5228   -3.0436    0.0000 O   0  0
    2.5793    0.0316    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  5  8  1  1
  4  9  1  1
  1 10  1  0
 10 11  1  0
  1 12  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23694

> <plate>
PLATE 004

> <well>
A7

> <supplier_cmpd_name>
L(-)-sorbose

> <ctcr_id>
13709

> <supplier_cmpd_id>
T2976

> <smiles>
[C@@]1(OC[C@@H]([C@@H](C1O)O)O)(CO)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{L(-)-sorbose,T2976}

> <pdid>
PD007865

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{24802515}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
   -1.4188  -10.5751    0.0000 C   0  0
   -1.8661   -9.1434    0.0000 C   0  0
   -3.3298   -8.8154    0.0000 C   0  0
   -0.8500   -8.0388    0.0000 C   0  0
    0.6137   -8.3668    0.0000 C   0  0
   -1.2977   -6.6063    0.0000 C   0  0
   -0.2816   -5.5018    0.0000 C   0  0
   -0.7292   -4.0692    0.0000 C   0  0
   -2.1929   -3.7413    0.0000 C   0  0
    0.2851   -2.9666    0.0000 C   0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2212   -2.3711    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 17  1  0
 23 24  1  0
 23 25  1  0
 25 14  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 10  1  0
 28 13  1  0
 28 29  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23695

> <plate>
PLATE 004

> <well>
A8

> <supplier_cmpd_name>
Ergosterol

> <ctcr_id>
1958

> <supplier_cmpd_id>
T2912

> <smiles>
CC(C)C(C)C=CC(C)C1CCC2C3=CC=C4CC(O)CCC4(C)C3CCC12C

> <pd_targets>
{MAPT,ALDH1A1,ALOX15,NOS2}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,Protease,Oxidoreductase,"Cysteine protease","Cysteine protease CA clan","Cysteine protease C1A family"}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover","L-Arginine turnover",Lipoxygenases,"Nitric oxide synthases"}

> <pathway_reactome>
{"Neuronal System",Metabolism,Disease,"Transmission across Chemical Synapses","Biological oxidations","Metabolism of lipids","Infectious disease","Neurotransmitter receptors and postsynaptic signal tr
ansmission","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Infection with Mycobacterium tuberculosis","Activation of NMDA receptors and postsyn
aptic events","Ethanol oxidation","Biosynthesis of DPA-derived SPMs","Response of Mtb to phagocytosis","Post NMDA receptor activation events","Biosynthesis of DPAn-3 SPMs","Suppression of phagosomal m
aturation","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived protectins and resolvins","Inhibition of nitric oxide production"}

> <broad_targets>
{}

> <broad_moa>
{"vitamin D precursor"}

> <synonyms>
{"ergosta-5,7,22-trien-3-ol","ergosta5,7,22trien3ol",NSC62791,Spectrum_000613,Spectrum000613,Spectrum-000613,"Spectrum 000613",SpecPlus_000039,SpecPlus000039,SpecPlus-000039,"SpecPlus 000039",Spectrum
2_000201,Spectrum2000201,Spectrum2-000201,"Spectrum2 000201",Spectrum3_000187,Spectrum3000187,Spectrum3-000187,"Spectrum3 000187",Spectrum4_001507,Spectrum4001507,Spectrum4-001507,"Spectrum4 001507",N
CIOpen2_008360,NCIOpen2008360,NCIOpen2-008360,"NCIOpen2 008360",KBioGR_002173,KBioGR002173,KBioGR-002173,"KBioGR 002173",KBioSS_001093,KBioSS001093,KBioSS-001093,"KBioSS 001093",DivK1c_006135,DivK1c00
6135,DivK1c-006135,"DivK1c 006135",SPBio_000181,SPBio000181,SPBio-000181,"SPBio 000181",CHEMBL3185842,KBio1_001079,KBio1001079,KBio1-001079,"KBio1 001079",KBio2_001093,KBio2001093,KBio2-001093,"KBio2 
001093",KBio2_003661,KBio2003661,KBio2-003661,"KBio2 003661",KBio2,S2297,Ergosterol}

> <pdid>
PD002206

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{247705}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 15 17  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  2  1  0
 15 10  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23696

> <plate>
PLATE 004

> <well>
A9

> <supplier_cmpd_name>
Xanthone

> <ctcr_id>
1246

> <supplier_cmpd_id>
T2982

> <smiles>
O=C1c2ccccc2Oc3ccccc13

> <pd_targets>
{CYP3A4,KDM4E,MAOA,CASP7,ALDH1A1,HPGD,HSD17B10,MAPT,SMN1,CASP1,GLA}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other cytosolic protein","Cytochrome P450",Eraser,Oxidoreductase,Protease,Reader,Hydrolase,"Cytochrome P450 family 3","Lysine demethylase","Cysteine protease","Methyl-l
ysine/arginine binding protein","Cytochrome P450 family 3A","Jumonji domain-containing","Cysteine protease CD clan","Tudor domain","Cytochrome P450 3A4","Cysteine protease C14 family"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","Chromatin modifying enzymes","Catecholamine turnover","Peptidases and proteinases","Eicosanoid turnover","CYP3 family","1.14.11.- Histone demethylases","CD: Cysteine (C) Pe
ptidases","Prostaglandin synthases","C14: Caspase"}

> <pathway_reactome>
{Metabolism,"Programmed Cell Death","Neuronal System","Metabolism of RNA","Gene expression (Transcription)","Metabolism of lipids","Biological oxidations",Apoptosis,"Metabolism of amino acids and deri
vatives","Transmission across Chemical Synapses","Metabolism of non-coding RNA","RNA Polymerase II Transcription","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalizati
on of compounds","Intrinsic Pathway for Apoptosis","Branched-chain amino acid catabolism","Neurotransmitter receptors and postsynaptic signal transmission","snRNP Assembly","Generic Transcription Path
way","Sphingolipid metabolism","Biosynthesis of DHA-derived SPMs","Amine Oxidase reactions","Apoptotic factor-mediated response","Ethanol oxidation","Activation of NMDA receptors and postsynaptic even
ts","Transcriptional Regulation by TP53","Glycosphingolipid metabolism","Biosynthesis of maresins","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Cytochrome c-mediated apo
ptotic response","Biosynthesis of D-series resolvins","Post NMDA receptor activation events","TP53 Regulates Transcription of Cell Death Genes","Biosynthesis of maresin-like SPMs","Activation of caspa
ses through apoptosome-mediated cleavage","Activation of AMPK downstream of NMDARs","TP53 Regulates Transcription of Caspase Activators and Caspases"}

> <broad_targets>
{}

> <broad_moa>
{"antimalarial agent"}

> <synonyms>
{XANTHONE,9H-Xanthen-9-one,9HXanthen9one,90-47-1,90471,Xanthen-9-one,Xanthen9one,9-Xanthenone,9Xanthenone,"Benzophenone oxide",9-Oxoxanthene,9Oxoxanthene,Genicide,Xanthenone,9-Xanthone,9Xanthone,"Diph
enylene ketone oxide",Dibenzo-gamma-pyrone,Dibenzogammapyrone,"Xanthene, 9-oxo-","Xanthene, 9oxo","9H-Xanthene, 9-oxo-","9HXanthene, 9oxo",UNII-9749WEV0CA,UNII9749WEV0CA,MFCD00005060,T2982,200523,Xant
hone}

> <pdid>
PD002208

> <targets>
{Apoptosis,Bacterial,Fungal,Influenza Virus}

> <classes>
{Anti-infection,Apoptosis}

> <pubchem_cids>
{7020}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 13 14  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11  4  1  0
 11 12  2  0
  7 13  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23697

> <plate>
PLATE 004

> <well>
A10

> <supplier_cmpd_name>
Lawsone

> <ctcr_id>
4527

> <supplier_cmpd_id>
T2969

> <smiles>
C1=CC=C2C(=C1)C(=CC(=O)C2=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Lawsone,"2-Hydroxy-1,4-naphthoquinone","2Hydroxy1,4naphthoquinone",83-72-7,83727,"2-hydroxynaphthalene-1,4-dione","2hydroxynaphthalene1,4dione",2-Hydroxynaphthoquinone,2Hydroxynaphthoquinone,Henna,Me
hendi,"2-Hydroxy-1,4-naphoquinone","2Hydroxy1,4naphoquinone",Lawson,Mendi,HANA,"Flower of paradise","Natural Orange 6","1,4-Naphthalenedione, 2-hydroxy-","1,4Naphthalenedione, 2hydroxy","C.I. N",T2969
,NSC8625,1502250,LAWSONE}

> <pdid>
PD006431

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{6755}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 23 24  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0  1  0  0  0
    1.3092    5.2494    0.0000 C   0  0  2  0  0  0
    0.0127    6.0039    0.0000 O   0  0
    2.6108    5.9949    0.0000 C   0  0  1  0  0  0
    2.6160    7.4949    0.0000 O   0  0
    3.9072    5.2405    0.0000 C   0  0  1  0  0  0
    5.2088    5.9860    0.0000 O   0  0
    3.9020    3.7405    0.0000 O   0  0
    2.6004    2.9949    0.0000 C   0  0  2  0  0  0
    2.5984    1.4941    0.0000 C   0  0
    3.8959    0.7415    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  6
  7  6  1  1
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
 15  7  1  0
 15 16  1  6
 16 17  1  0
  5 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  6
 20 22  1  0
 22  3  1  0
 22 23  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23698

> <plate>
PLATE 004

> <well>
A11

> <supplier_cmpd_name>
D-Cellobiose

> <ctcr_id>
6640

> <supplier_cmpd_id>
T2880

> <smiles>
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{alpha-Cellobiose,alphaCellobiose,"CELLOBIOSE (D(+))",alpha-D-cellobiose,alphaDcellobiose,4-O-beta-D-glucopyranosyl-alpha-D-glucopyranose,4ObetaDglucopyranosylalphaDglucopyranose,CHEBI:28676,cellobios
e,beta-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose,betaDglucopyranosyl(1>4)alphaDglucopyranose,CBK,CELLBIOSE,Spectrum_001154,Spectrum001154,Spectrum-001154,"Spectrum 001154",SpecPlus_000444,SpecPlus
000444,SpecPlus-000444,"SpecPlus 000444",Spectrum2_0,Spectrum20,Spectrum2-0,"Spectrum2 0",T5086,T0586,T1715,T2880,T0584L,T0584,1502231,"D-Lactose monohydrate",Lactose,Chitosan,D-Cellobiose,"D-(+)-Malt
ose monohydrate",Maltose}

> <pdid>
PD158816

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{441014}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
    2.5981    0.0000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2990   -3.7500    0.0000 C   0  0
    2.5981   -3.0000    0.0000 C   0  0
    2.5981   -1.5000    0.0000 C   0  0
    3.8971   -0.7500    0.0000 C   0  0
    5.1962   -1.5000    0.0000 C   0  0
    5.1962   -3.0000    0.0000 C   0  0
    6.1061   -2.5853    0.0000 C   0  0
    3.8971   -3.7500    0.0000 C   0  0
    4.2297   -5.2071    0.0000 C   0  0
    5.7224   -5.3544    0.0000 C   0  0
    6.3238   -3.9802    0.0000 C   0  0
    6.6067   -3.0210    0.0000 O   0  0
    7.3153   -5.0895    0.0000 C   0  0
    8.7787   -4.7600    0.0000 O   0  0
    6.8692   -6.5225    0.0000 C   0  0
    7.8858   -7.6254    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  2  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  2  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 11  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23699

> <plate>
PLATE 004

> <well>
B2

> <supplier_cmpd_name>
Cortodoxone

> <ctcr_id>
235

> <supplier_cmpd_id>
T2748

> <smiles>
CC12CCC(=O)C=C1CCC3C2CCC4(C)C3CCC4(O)C(=O)CO

> <pd_targets>
{SERPINA6,SHBG,PMP22,FFP,CYP3A4,CHRM1,HSD17B10,BLM,LMNA}

> <pathway_gtopdb>
{"Secreted protein","Unclassified protein",Enzyme,"Membrane receptor","Other nuclear protein",Transferase,"Cytochrome P450","Family A G protein-coupled receptor",Oxidoreductase,"Cytochrome P450 family
 3","Small molecule receptor (family A GPCR)","Cytochrome P450 family 3A","Monoamine receptor","Cytochrome P450 3A4","Acetylcholine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","CYP3 family","Acetylcholine receptors (muscarinic)"}

> <pathway_reactome>
{Metabolism,"Developmental Biology","Signal Transduction","DNA Repair","Cell Cycle","Metabolism of lipids","Nervous system development","Signaling by GPCR","Metabolism of amino acids and derivatives",
"DNA Double-Strand Break Repair",Mitotic,"Metabolism of steroids","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Biosynthesis of specialized proresolving mediators (SPMs)","GPCR lig
and binding","Branched-chain amino acid catabolism","Homology Directed Repair","M Phase","Metabolism of steroid hormones","Biosynthesis of DHA-derived SPMs","Class A/1 (Rhodopsin-like receptors)","HDR
 through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Mitotic Metaphase and Anaphase","Glucocorticoid biosynthesis","Biosynthesis of maresins","Amine ligand-binding receptors","HD
R through Homologous Recombination (HRR)","Mitotic Anaphase","Biosynthesis of maresin-like SPMs","Muscarinic acetylcholine receptors","Homologous DNA Pairing and Strand Exchange","Nuclear Envelope (NE
) Reassembly","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{AR}

> <broad_moa>
{"androgen receptor antagonist"}

> <synonyms>
{"Reichsteins Substance S","Substance S",SMR000466922,17.alpha.-Hydroxycortexone,17.alpha.Hydroxycortexone,"Cortisol, 11-dioxy-","Cortisol, 11dioxy","17,20-dione","17,20dione",Oprea1_732056,Oprea17320
56,Oprea1-732056,"Oprea1 732056",MLS001076465,MLS001240241,MLS001424203,CHEMBL1705958,SCHEMBL13352414,"17Alpha,21dihydroxy progesterone",CHEBI:12,T2748,SAM001246889,Cortodoxone,CPD000466922}

> <pdid>
PD000440

> <targets>
{Endogenous Metabolite,Glucocorticoid Receptor}

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

> <pubchem_cids>
{227112}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 23 24  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -3.8990   -0.7455    0.0000 O   0  0
   -5.2003   -1.4932    0.0000 C   0  0  2  0  0  0
   -6.4994   -0.7433    0.0000 C   0  0  2  0  0  0
   -6.4994    0.7567    0.0000 O   0  0
   -7.7985   -1.4932    0.0000 C   0  0  1  0  0  0
   -9.0975   -0.7432    0.0000 O   0  0
   -7.7985   -2.9932    0.0000 C   0  0  2  0  0  0
   -9.0975   -3.7432    0.0000 O   0  0
   -6.4995   -3.7433    0.0000 C   0  0  2  0  0  0
   -5.2004   -2.9933    0.0000 O   0  0
   -6.5026   -5.2441    0.0000 C   0  0
   -7.8027   -5.9922    0.0000 O   0  0
    2.5981   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  1
  2  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  0
  9  1  1  0
  8 10  1  6
 10 11  1  0
 12 11  1  1
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 12  1  0
 19 21  1  6
 21 22  1  0
  1 23  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23700

> <plate>
PLATE 004

> <well>
B3

> <supplier_cmpd_name>
Melibiose

> <ctcr_id>
13309

> <supplier_cmpd_id>
T2914

> <smiles>
C1([C@H](O)[C@@H](O)[C@H](O)[C@H](O1)CO[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O1)CO)O

> <pd_targets>
{AMPC,ATM}

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

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Other PIKK family kinases"}

> <pathway_reactome>
{"Cell Cycle","Cell Cycle Checkpoints","G1/S DNA Damage Checkpoints","p53-Dependent G1/S DNA damage checkpoint","p53-Dependent G1 DNA Damage Response","Stabilization of p53","Autodegradation of the E3
 ubiquitin ligase COP1"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ISOMALTOSE,499-40-1,499401,Brachiose,CHEBI:28189,6-O-alpha-D-glucopyranosyl-D-glucopyranose,6OalphaDglucopyranosylDglucopyranose,SMR000857202,MFCD00065373,"alpha-1,6-Glucobiose","alpha1,6Glucobiose",
Isomalto-oligosaccharide,Isomaltooligosaccharide,MLS001333223,MLS001333224,CHEMBL66675,"Isomaltose, ~98 (TLC)",SCHEMBL1782423,alpha-D-,alphaD,T0581,T2914,Isomaltose,Melibiose}

> <pdid>
PD000295

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{439193}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 12 11  0  0  0  0            999 V2000
    7.7999   -1.5000    0.0000 N   0  0
    7.7999    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 N   0  0
    0.0007    0.0004    0.0000 O   0  0
    9.0999    0.7500    0.0000 C   0  0
    9.0999    2.2500    0.0000 O   0  0
   10.3992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  2 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23701

> <plate>
PLATE 004

> <well>
B4

> <supplier_cmpd_name>
Citrulline

> <ctcr_id>
2750

> <supplier_cmpd_id>
T2931

> <smiles>
NC(CCCNC(N)=O)C(O)=O

> <pd_targets>
{NOS1,NOS2,ALDH1A1,FFP,GPRC6A}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase,Transferase,"Membrane receptor","Family C G protein-coupled receptor"}

> <pathway_chembl>
{Enzymes,"L-Arginine turnover","Nitric oxide synthases",Receptors,"G protein-coupled receptors","Orphan and other 7TM receptors","Class C Orphans"}

> <pathway_reactome>
{Hemostasis,Disease,Metabolism,"Platelet homeostasis","Infectious disease","Biological oxidations","Nitric oxide stimulates guanylate cyclase","Infection with Mycobacterium tuberculosis","Phase I - Fu
nctionalization of compounds","Response of Mtb to phagocytosis","Ethanol oxidation","Suppression of phagosomal maturation","Inhibition of nitric oxide production","Signal Transduction","Signaling by G
PCR","GPCR downstream signalling","G alpha (q) signalling events"}

> <broad_targets>
{ASS1,DDAH1,DDAH2,GPRC6A,NOS1,NOS2,NOS3,OTC,PADI1,PADI2,PADI3,PADI4,PADI6}

> <broad_moa>
{"nitric oxide stimulant"}

> <synonyms>
{DL-Citrulline,DLCitrulline,627-77-0,627770,"2-Amino-5-ureidopentanoic acid","2Amino5ureidopentanoic acid",Citrullin,"DL-2-Amino-5-ureidovaleric acid","DL2Amino5ureidovaleric acid","2-amino-5-(carbamo
ylamino)pentanoic acid","2amino5(carbamoylamino)pentanoic acid",citrulina,H-D-Orn(carbamoyl)-OH,HDOrn(carbamoyl)OH,"CITRULLINE, (DL)","citrulline (DL-form)","citrulline (DLform)",Ornithine,N5-carbamoy
l-,N5carbamoyl,T4813,T2931,NSC27425,1500855,L-Citrulline,Citrulline,CITRULLINE}

> <pdid>
PD001552

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{833,25244873}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 26 29  0  0  1  0            999 V2000
    2.5981    0.0000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2990   -3.7500    0.0000 C   0  0
    2.5981   -3.0000    0.0000 C   0  0  1  0  0  0
    3.8971   -3.7500    0.0000 C   0  0  2  0  0  0
    4.2297   -5.2071    0.0000 C   0  0
    5.7224   -5.3544    0.0000 C   0  0
    6.3238   -3.9802    0.0000 C   0  0  2  0  0  0
    6.6067   -3.0210    0.0000 O   0  0
    7.3153   -5.0895    0.0000 C   0  0
    8.7787   -4.7600    0.0000 O   0  0
    6.8692   -6.5225    0.0000 C   0  0
    7.8858   -7.6254    0.0000 O   0  0
    5.1962   -3.0000    0.0000 C   0  0  2  0  0  0
    6.1061   -2.5853    0.0000 C   0  0
    5.1962   -1.5000    0.0000 C   0  0
    3.8971   -0.7500    0.0000 C   0  0
    3.8971    0.7500    0.0000 O   0  0
    2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  2  1  0
  8  9  1  0
  9 10  1  0
 11 10  1  6
 11 12  1  0
 12 13  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 15 21  1  0
 21 12  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  2  0
 26 24  1  1
 26  2  1  0
 26 11  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23702

> <plate>
PLATE 004

> <well>
B5

> <supplier_cmpd_name>
Cortisone

> <ctcr_id>
4370

> <supplier_cmpd_id>
T2884

> <smiles>
C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)CC(=O)[C@H]23

> <pd_targets>
{PMP22,CHRM1,HSD17B10,CYP3A4,ALDH1A1}

> <pathway_gtopdb>
{"Unclassified protein","Membrane receptor",Enzyme,"Family A G protein-coupled receptor",Oxidoreductase,"Cytochrome P450","Small molecule receptor (family A GPCR)","Cytochrome P450 family 3","Monoamin
e receptor","Cytochrome P450 family 3A","Acetylcholine receptor","Cytochrome P450 3A4"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Cytochrome P450","Acetylcholine receptors (muscarinic)","CYP3 family"}

> <pathway_reactome>
{"Developmental Biology","Signal Transduction",Metabolism,"Nervous system development","Signaling by GPCR","Metabolism of amino acids and derivatives","Metabolism of lipids","Biological oxidations","E
GR2 and SOX10-mediated initiation of Schwann cell myelination","GPCR ligand binding","Branched-chain amino acid catabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Funct
ionalization of compounds","Class A/1 (Rhodopsin-like receptors)","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Amine ligand-binding receptors","Biosynthesis of maresins","Muscarinic acetylc
holine receptors","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{NR3C1}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{cortisone,53-06-5,53065,"Kendall's compound E",Andreson,Cortisal,Cortisate,Cortistal,Cortivite,Cortogen,Cortone,"Reichstein's substance FA",Adrenalex,"Reichstein Fa","Wintersteiner's compound F",11-D
ehydro-17-hydroxycorticosterone,11Dehydro17hydroxycorticosterone,17-Hydroxy-11-dehydr,17Hydroxy11dehydr,SAM001246882,Prestw-273,CPD000058334,Cortisone}

> <pdid>
PD000442

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{222786}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7272    1.1906    0.0000 O   0  0
   -3.6011   -0.0286    0.0000 C   0  0
   -5.0909   -0.1941    0.0000 C   0  0
   -5.9828    1.0130    0.0000 C   0  0
   -5.3833    2.3879    0.0000 C   0  0
   -7.4734    0.8451    0.0000 O   0  0
   -5.6922   -1.5683    0.0000 C   0  0
   -7.1830   -1.7347    0.0000 O   0  0
   -4.8028   -2.7762    0.0000 C   0  0
   -5.4041   -4.1504    0.0000 C   0  0
   -3.3121   -2.6098    0.0000 C   0  0
   -2.4224   -3.8175    0.0000 O   0  0
   -2.7117   -1.2364    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -1.4428   -2.2431    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 11 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 21 10  1  0
 21 22  1  0
 22  8  1  0
 22 23  1  0
 22 24  1  0
 24  4  1  0
 24 25  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23703

> <plate>
PLATE 004

> <well>
B6

> <supplier_cmpd_name>
Usnic Acid

> <ctcr_id>
2010

> <supplier_cmpd_id>
T2731

> <smiles>
CC(=O)C1C(=O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3C2(C)C1=O

> <pd_targets>
{KMT2A,MEN1,ALDH1A1,CYP3A4,GAA}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Reader,Oxidoreductase,"Cytochrome P450",Protease,Bromodomain,"Cytochrome P450 family 3","Cysteine protease","Cytochrome P450 family 3A","Cysteine protease CA clan","Cyto
chrome P450 3A4","Cysteine protease C1A family",Hydrolase}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP3 family","3.2.1.- Glycosidases"}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Metabolism of lipids","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Ethanol oxidation","Biosynthesis of D
HA-derived SPMs","Biosynthesis of maresins","Biosynthesis of maresin-like SPMs",Disease,"Diseases of metabolism","Diseases of carbohydrate metabolism","Glycogen storage diseases","Glycogen storage dis
ease type II (GAA)"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"usnic acid",125-46-2,125462,Usno,usnic-acid,usnicacid,"Usninic acid","1,3(2H,9bH)-Dibenzofurandione, 2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyl-","1,3(2H,9bH)Dibenzofurandione, 2,6diacetyl7,9dihydroxy
8,9bdimethyl",7-Hydroxy-(S)-usnate,7Hydroxy(S)usnate,"L-Usnic acid","LUsnic acid","NSC 8517",NSC5890,2,6-Diacetyl-7,6Diacetyl7,9-dihydroxy-8,9dihydroxy8,9b-dimethyl-1,9bdimethyl1,3(2H,9bH)-dibenzo,9bH
)dibenzo,T2731,"NSC 5890","Usnic Acid","D-Usnic acid"}

> <pdid>
PD002025

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5646}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 14 14  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  6  1  0
 13 14  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23704

> <plate>
PLATE 004

> <well>
B7

> <supplier_cmpd_name>
Orsellinic acid ethyl ester

> <ctcr_id>
3257

> <supplier_cmpd_id>
T2784

> <smiles>
CCOC(=O)c1c(C)cc(O)cc1O

> <pd_targets>
{CYP3A4}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450","Cytochrome P450 family 3","Cytochrome P450 family 3A","Cytochrome P450 3A4"}

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

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

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ETHYL ESTE","Ethyl 2,4-dihydroxy-6-methylbenzoate","Ethyl 2,4dihydroxy6methylbenzoate","Ethyl orsellinate",2524-37-0,2524370,"Orsellinic acid, ethyl ester","Benzoic acid, 2,4-dihydroxy-6-methyl-, et
hyl ester","Benzoic acid, 2,4dihydroxy6methyl, ethyl ester","o-Orsellinic acid, ethyl ester","oOrsellinic acid, ethyl ester",2,"4-Dihydroxy-6-methylbenzoic Acid E","4Dihydroxy6methylbenzoic Acid E",T2
784,200002,"Orsellinic acid ethyl ester","ORSELLINIC ACID, ETHYL ESTER"}

> <pdid>
PD002246

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{75653}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1968    1.5003    0.0000 C   0  0
   -5.1993    3.0004    0.0000 C   0  0
   -6.4995    3.7483    0.0000 C   0  0
   -7.7974    2.9963    0.0000 C   0  0
   -7.7950    1.4963    0.0000 C   0  0
   -6.4948    0.7483    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11  5  1  0
 11 12  2  0
 12  2  1  0
  7 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23705

> <plate>
PLATE 004

> <well>
B8

> <supplier_cmpd_name>
6-Hydroxyflavone

> <ctcr_id>
6900

> <supplier_cmpd_id>
T2940

> <smiles>
Oc1ccc2OC(=CC(=O)c2c1)c3ccccc3

> <pd_targets>
{TNKS,PARP1,IMA1,TNKS2,MAOA,MAOB,NPC1,CALM1,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,RAB9A,HSD17B3,FABZ,DPP3,MAPT,HPGD,TP53,LCK,SMN1,
CYP3A4,ALDH1A1,GLA}

> <pathway_gtopdb>
{Enzyme,Transferase,Hydrolase,Oxidoreductase,Transporter,"Unclassified protein","Ion channel","Other cytosolic protein","Ligand-gated ion channel",Protease,"GABA-A receptor","Metallo protease","Metall
o protease MAE clan","Metallo protease M49 family","Transcription factor","Epigenetic regulator",Kinase,Reader,"Cytochrome P450","Protein Kinase","Methyl-lysine/arginine binding protein","Cytochrome P
450 family 3","TK protein kinase group","Tudor domain","Cytochrome P450 family 3A","Tyrosine protein kinase Src family","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"Poly ADP-ribose polymerases","Catecholamine turnover",Transporters,"SLC superfamily of solute carriers","Peptidases and proteinases","SLC65 NPC-type cholesterol transporters","MA: Metallo (M
) Peptidases","M49: Dipeptidyl-peptidase III",Receptors,"Eicosanoid turnover","Catalytic receptors","Cytochrome P450","Prostaglandin synthases","Receptor kinases","CYP3 family","TK: Tyrosine kinase","
Non-receptor tyrosine kinases (nRTKs)","Src family"}

> <pathway_reactome>
{"Signal Transduction",Disease,Metabolism,"Intracellular signaling by second messengers","Infectious disease","Biological oxidations","PIP3 activates AKT signaling","Influenza Infection","Phase I - Fu
nctionalization of compounds","PTEN Regulation","Influenza Viral RNA Transcription and Replication","Amine Oxidase reactions","Regulation of PTEN stability and activity","vRNA Synthesis","Biogenic ami
nes are oxidatively deaminated to aldehydes by MAOA and MAOB","Transport of small molecules","Neuronal System","Plasma lipoprotein assembly",remodeling,"and clearance","Transmission across Chemical Sy
napses","Signaling by Rho GTPases","Metabolism of lipids","Plasma lipoprotein clearance","Neurotransmitter receptors and postsynaptic signal transmission","Rho GTPase cycle","Fatty acid metabolism","L
DL clearance","Activation of NMDA receptors and postsynaptic events","RHOBTB GTPase Cycle","Fatty acyl-CoA biosynthesis","Post NMDA receptor activation events","RHOBTB3 ATPase cycle","Synthesis of ver
y long-chain fatty acyl-CoAs","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Activation of AMPK downstream of NMDARs","Ras activation upon Ca2+ influx through NMDA
 receptor","Cell Cycle","Metabolism of RNA","Cell Cycle Checkpoints","Metabolism of non-coding RNA","Biosynthesis of specialized proresolving mediators (SPMs)","G1/S DNA Damage Checkpoints","HIV Infec
tion","snRNP Assembly","Sphingolipid metabolism","Biosynthesis of DHA-derived SPMs","p53-Dependent G1/S DNA damage checkpoint","Host Interactions of HIV factors","Ethanol oxidation","Glycosphingolipid
 metabolism","Biosynthesis of D-series resolvins","p53-Dependent G1 DNA Damage Response","The role of Nef in HIV-1 replication and disease pathogenesis","Biosynthesis of maresins","Stabilization of p5
3","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Biosynthesis of maresin-like SPMs","Autodegradation of the E3 ubiquitin ligase COP1","Nef Mediated 
CD4 Down-regulation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{6-Hydroxyflavone,6Hydroxyflavone,6665-83-4,6665834,6-hydroxy-2-phenylchromen-4-one,6hydroxy2phenylchromen4one,6-Hydroxy-2-phenyl-4-benzopyrone,6Hydroxy2phenyl4benzopyrone,6-Monohydroxyflavone,6Monohy
droxyflavone,6-Hydroxy-2-phenyl-4H-chromen-4-one,6Hydroxy2phenyl4Hchromen4one,6-Hydroxy-2-phenyl-chromen-4-one,6Hydroxy2phenylchromen4one,MLS000738065,UNII-148S6Z78H6,UNII148S6Z78H6,"6-Hydroxyflavone,
 98","6Hydroxyflavone, 98",MFCD00017,T2940,NSC26744,"NSC 26744"}

> <pdid>
PD001194

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{72279}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 40 43  0  0  0  0            999 V2000
    7.9464    8.9883    0.0000 C   0  0
    8.9535    7.8767    0.0000 C   0  0
   10.4197    8.1936    0.0000 O   0  0
    8.4937    6.4481    0.0000 O   0  0
    7.0267    6.1311    0.0000 C   0  0
    7.4856    7.5591    0.0000 C   0  0
    6.0196    7.2427    0.0000 C   0  0
    6.5669    4.7024    0.0000 C   0  0
    5.0999    4.3854    0.0000 C   0  0
    4.6401    2.9568    0.0000 C   0  0
    5.6472    1.8451    0.0000 O   0  0
    3.1731    2.6397    0.0000 C   0  0
    2.1660    3.7514    0.0000 C   0  0
    2.7140    1.2135    0.0000 C   0  0
    3.5957    0.0000    0.0000 C   0  0
    2.7140   -1.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -2.5807   -4.4691    0.0000 C   0  0
   -5.2134   -4.4693    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 O   0  0
   -6.4952   -0.7500    0.0000 O   0  0
   -2.5981    0.0000    0.0000 C   0  0
    1.4540    2.2420    0.0000 C   0  0
    1.4540   -2.2420    0.0000 C   0  0
    5.0957    0.0000    0.0000 O   0  0
    3.6320    4.0678    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 17  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 22  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
 31 32  1  0
 31 33  1  0
 30 34  1  0
 29 35  1  0
 22 36  1  0
 18 37  1  0
 17 38  1  0
 15 39  1  0
 12 40  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23706

> <plate>
PLATE 004

> <well>
B9

> <supplier_cmpd_name>
Cucurbitacin IIA

> <ctcr_id>
12744

> <supplier_cmpd_id>
T3S1471

> <smiles>
CC(=O)OC(C)(C)CCC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CC(C(C4(C)C)O)O)C)C)C)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{T3S1471,"Cucurbitacin IIA"}

> <pdid>
PD088071

> <targets>
{Survivin,Apoptosis}

> <classes>
{Apoptosis,JAK/STAT signaling}

> <pubchem_cids>
{14165743}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 21 20  0  0  1  0            999 V2000
    0.0007    0.0004    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0  2  0  0  0
    9.0999    2.2500    0.0000 O   0  0
   10.3999    0.0000    0.0000 C   0  0  2  0  0  0
   10.3999   -1.5000    0.0000 O   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   20.7998    0.0000    0.0000 C   0  0
   20.7998   -1.5000    0.0000 O   0  0
   22.0991    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23707

> <plate>
PLATE 004

> <well>
B10

> <supplier_cmpd_name>
Aleuritic Acid

> <ctcr_id>
3146

> <supplier_cmpd_id>
T2886

> <smiles>
OCCCCCC[C@H](O)[C@H](O)CCCCCCCC(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Aleuritic acid",533-87-9,533879,"alpha-Aleuritic acid","alphaAleuritic acid","(9R,10S)-9,10,16-trihydroxyhexadecanoic acid","(9R,10S)9,10,16trihydroxyhexadecanoic acid","Hexadecanoic acid, 9,10,16-t
rihydroxy-, (9R,10S)-rel-","Hexadecanoic acid, 9,10,16trihydroxy, (9R,10S)rel",CHEMBL4297023,NSC7668,"Hexadecanoic acid, 9,10,16-trihydroxy-, (R*,S*)-(+-)-","Hexadecanoic acid, 9,10,16trihydroxy, (R*,
S*)(+)",erythro-Aleuriti,erythroAleuriti,T2886,"NSC 7668","Aleuritic Acid","ALEURITIC ACID"}

> <pdid>
PD000304

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{222178}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 14 14  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 C   0  0
   -3.8983    0.7459    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0031    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14  3  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23708

> <plate>
PLATE 004

> <well>
B11

> <supplier_cmpd_name>
Xanthoxyline

> <ctcr_id>
1530

> <supplier_cmpd_id>
T2981

> <smiles>
COc1cc(O)c(C(C)=O)c(OC)c1

> <pd_targets>
{MAPK1,CYP3A4}

> <pathway_gtopdb>
{Enzyme,Kinase,"Cytochrome P450","Protein Kinase","Cytochrome P450 family 3","CMGC protein kinase group","Cytochrome P450 family 3A","CMGC protein kinase MAPK family","Cytochrome P450 3A4","CMGC prote
in kinase ERK1"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Cytochrome P450","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP3 family","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Immune System",Metabolism,"Innate Immune System","Metabolism of lipids","Toll-like Receptor Cascades","Biosynthesis of specialized proresolving mediators (SPMs)","Toll Like Receptor 5 (TLR5) Cascade
","Biosynthesis of DHA-derived SPMs","MyD88 cascade initiated on plasma membrane","Biosynthesis of maresins","MAP kinase activation","Biosynthesis of maresin-like SPMs","MAPK targets/ Nuclear events m
ediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{90-24-4,90244,Xanthoxyline,Brevifolin,"2'-Hydroxy-4',6'-dimethoxyacetophenone","2'Hydroxy4',6'dimethoxyacetophenone","2-Hydroxy-4,6-dimethoxyacetophenone","2Hydroxy4,6dimethoxyacetophenone","1-(2-Hyd
roxy-4,6-dimethoxyphenyl)ethanone","1(2Hydroxy4,6dimethoxyphenyl)ethanone","Brevifolin (Zanthoxylum)","1-(2-Hydroxy-4,6-dimethoxyphenyl)ethan-1-one","1(2Hydroxy4,6dimethoxyphenyl)ethan1one",P,T2981,20
0441,XANTHOXYLIN}

> <pdid>
PD002212

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{66654}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 14 14  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3032    3.7490    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8983    0.7459    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  2  0
  8 11  1  0
 11 12  2  0
 12  3  1  0
 12 13  1  0
 13 14  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23709

> <plate>
PLATE 004

> <well>
C2

> <supplier_cmpd_name>
Asarylaldehyde

> <ctcr_id>
2633

> <supplier_cmpd_id>
T2826

> <smiles>
COc1cc(OC)c(C=O)cc1OC

> <pd_targets>
{KDM4E,TSHR,ALDH1A1}

> <pathway_gtopdb>
{"Epigenetic regulator","Membrane receptor",Enzyme,Eraser,"Family A G protein-coupled receptor",Oxidoreductase,"Lysine demethylase","Peptide receptor (family A GPCR)","Jumonji domain-containing","Glyc
ohormone receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","G protein-coupled receptors","1.14.11.- Histone demethylases","Glycoprotein hormone receptors"}

> <pathway_reactome>
{Disease,Metabolism,"Infectious disease","Biological oxidations","Leishmania infection","Phase I - Functionalization of compounds","Leishmania parasite growth and survival","Ethanol oxidation","Anti-i
nflammatory response favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{"2,4,5TRIMETHOXYBENZALDEHYDE",4460-86-0,4460860,Asaraldehyde,Asaronaldehyde,Asarylaldehyde,"Benzaldehyde, 2,4,5-trimethoxy-","Benzaldehyde, 2,4,5trimethoxy","3,4,6-Trimethoxybenzaldehyde","3,4,6Trime
thoxybenzaldehyde",Azarylaldehyde,Gazarin,"NSC 89299",MFCD00003312,NCI-C61632,NCIC61632,UNII-NDU8J2Q00D,UNIINDU8J2Q00D,2,4,5-trimethox,5trimethox,T2826,200208,ASARYLALDEHYDE}

> <pdid>
PD002227

> <targets>
{}

> <classes>
{"fly attractant"}

> <pubchem_cids>
{20525}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 14 15  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12  6  1  0
 12 13  2  0
 13  3  1  0
  7 14  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23710

> <plate>
PLATE 004

> <well>
C3

> <supplier_cmpd_name>
7-Methoxy-4-methylcoumarin

> <ctcr_id>
2778

> <supplier_cmpd_id>
T2785

> <smiles>
COc1ccc2C(=CC(=O)Oc2c1)C

> <pd_targets>
{HSD17B10,HPGD,KDM4E,ALDH1A1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Oxidoreductase,Eraser,"Lysine demethylase","Jumonji domain-containing"}

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

> <pathway_reactome>
{Metabolism,"Metabolism of amino acids and derivatives","Metabolism of lipids","Biological oxidations","Branched-chain amino acid catabolism","Biosynthesis of specialized proresolving mediators (SPMs)
","Phase I - Functionalization of compounds","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Biosynthesis of D-series resolvins"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{7-Methoxy-4-methylcoumarin,7Methoxy4methylcoumarin,2555-28-4,2555284,7-Methoxy-4-methyl-2H-chromen-2-one,7Methoxy4methyl2Hchromen2one,4-Methylherniarin,4Methylherniarin,"HYMECROMONE METHYL ETHER","2H
-1-Benzopyran-2-one, 7-methoxy-4-methyl-","2H1Benzopyran2one, 7methoxy4methyl",7-methoxy-4-methylchromen-2-one,7methoxy4methylchromen2one,4-Methyl-7-methoxycoumarin,4Methyl7methoxycoumarin,7-Meth,7Met
h,T2785,300540}

> <pdid>
PD002011

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{390807}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
   -1.2946   -3.7531    0.0000 O   0  0
    1.3032   -3.7490    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9  2  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23711

> <plate>
PLATE 004

> <well>
C4

> <supplier_cmpd_name>
Orsellinic acid

> <ctcr_id>
3124

> <supplier_cmpd_id>
T2839

> <smiles>
Cc1cc(O)cc(O)c1C(O)=O

> <pd_targets>
{CYP3A4}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450","Cytochrome P450 family 3","Cytochrome P450 family 3A","Cytochrome P450 3A4"}

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

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

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Orsellinic acid","2,4-Dihydroxy-6-methylbenzoic acid","2,4Dihydroxy6methylbenzoic acid",480-64-8,480648,"o-Orsellinic acid","oOrsellinic acid","Orsellic acid","Orcinolcarboxylic acid","Benzoic acid,
 2,4-dihydroxy-6-methyl-","Benzoic acid, 2,4dihydroxy6methyl","2,4-dihydroxy-6-methyl-benzoic acid","2,4dihydroxy6methylbenzoic acid","4,6-Dihydroxy-o-toluic acid","4,6Dihydroxyotoluic acid",UNII,T283
9,300001,"ORSELLINIC ACID"}

> <pdid>
PD002059

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{68072}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 29 32  0  0  1  0            999 V2000
   -2.1929   -3.7413    0.0000 C   0  0
   -0.7292   -4.0692    0.0000 C   0  0
   -0.2816   -5.5018    0.0000 C   0  0
   -1.2977   -6.6063    0.0000 C   0  0
   -0.8500   -8.0388    0.0000 C   0  0
    0.6137   -8.3668    0.0000 O   0  0
   -1.8656   -9.1428    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0  2  0  0  0
    3.8971    0.7500    0.0000 O   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0  2  0  0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0  2  0  0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  8  2  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 16 15  1  1
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 16  1  0
 22 23  1  6
 22 24  1  0
 24 12  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  1
 26 28  1  0
 28  8  1  0
 28 11  1  0
 28 29  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23712

> <plate>
PLATE 004

> <well>
C5

> <supplier_cmpd_name>
Cholic Acid

> <ctcr_id>
1127

> <supplier_cmpd_id>
T2963

> <smiles>
CC(CCC(O)=O)[C@H]1CCC2C3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@]12C

> <pd_targets>
{GPBAR1,NR1H4,CYP3A4}

> <pathway_gtopdb>
{"Membrane receptor","Transcription factor",Enzyme,"Family A G protein-coupled receptor","Nuclear receptor",Protease,"Cytochrome P450","Small molecule receptor (family A GPCR)","Nuclear hormone recept
or subfamily 1","Cysteine protease","Cytochrome P450 family 3","Lipid-like ligand receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group H","Cysteine protease CA clan","Cytochrome P450 
family 3A","Steroid-like ligand receptor","Nuclear hormone receptor subfamily 1 group H member 4","Cysteine protease C1A family","Cytochrome P450 3A4"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Nuclear hormone receptors","Cytochrome P450","Bile acid receptor","1H. Liver X receptor-like receptors","CYP3 family"}

> <pathway_reactome>
{Disease,Metabolism,"Infectious disease","Metabolism of lipids","Leishmania infection","Metabolism of steroids","Biosynthesis of specialized proresolving mediators (SPMs)","Leishmania parasite growth 
and survival","Bile acid and bile salt metabolism","Biosynthesis of DHA-derived SPMs","Anti-inflammatory response favouring Leishmania parasite infection","Synthesis of bile acids and bile salts","Bio
synthesis of maresins","ADORA2B mediated anti-inflammatory cytokines production","Synthesis of bile acids and bile salts via 27-hydroxycholesterol","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{ADH1C,CES1,COX4I1,COX5A,COX5B,COX6A2,COX6B1,COX6C,COX7A1,COX7B,COX7C,COX8A,ESRRG,FABP6,FECH,GPBAR1,MT-CO1,MT-CO2,MT-CO3,PLA2G1B}

> <broad_moa>
{"bile acid"}

> <synonyms>
{Spectrum_001167,Spectrum001167,Spectrum-001167,"Spectrum 001167",SpecPlus_000577,SpecPlus000577,SpecPlus-000577,"SpecPlus 000577",Spectrum2_000604,Spectrum2000604,Spectrum2-000604,"Spectrum2 000604",
Spectrum3_000632,Spectrum3000632,Spectrum3-000632,"Spectrum3 000632",Spectrum4_001887,Spectrum4001887,Spectrum4-001887,"Spectrum4 001887",Spectrum5_000514,Spectrum5000514,Spectrum5-000514,"Spectrum5 0
00514",BSPBio_002224,BSPBio002224,BSPBio-002224,"BSPBio 002224",KBioGR_002418,KBioGR002418,KBioGR-002418,"KBioGR 002418",KBioSS_001647,KBioSS001647,KBioSS-001647,"KBioSS 001647",DivK1c_006673,DivK1c00
6673,DivK1c-006673,"DivK1c 006673",SPECTRUM1500840,SPBio_000508,SPBio000508,SPBio-000508,"SPBio 000508",SCHEMBL13673287,KBio1_001617,KBio1001617,KBio1-001617,"KBio1 001617",KBio2_001647,KBio2001647,KB
io2-001647,"KBio2 001647",KBio2_004215,KBio2004215,KBio2-004215,"KBio2 004215",K,T2963,1500840,"Cholic Acid","CHOLIC ACID"}

> <pdid>
PD001558

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{6708709}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -9.0971    0.7319    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 C   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 C   0  0
  -10.3884   -1.5226    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23713

> <plate>
PLATE 004

> <well>
C6

> <supplier_cmpd_name>
4-Hydroxychalcone

> <ctcr_id>
13156

> <supplier_cmpd_id>
T3005

> <smiles>
c1ccc(cc1)C(=O)/C=C/c1ccc(cc1)O

> <pd_targets>
{HSPD1,HSPE1,RAB9A,PYK,CXCL12,PKM,GROES,GROL,AR,RORC,NFKB1,NFKB2,RELA,ALDH2,CYP3A4,MAPT,MAOB,MAOA,F3}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,"Secreted protein","Unclassified protein","Transcription factor",Hydrolase,Transferase,"Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone rece
ptor subfamily 1","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 3 group C member 4","Nuclear hormone receptor subfam
ily 1 group F member 3","Membrane receptor",Oxidoreductase,"Cytochrome P450","Cytochrome P450 family 3","Cytochrome P450 family 3A","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,Receptors,"2.7.1.40 Pyruvate kinases","Nuclear hormone receptors","Steroid hormone receptors","1F. Retinoic acid-related orphans","3C. 3-Ketosteroid receptors","1.-.-.- Oxidoreductases","Cyto
chrome P450","Catecholamine turnover","CYP3 family"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Gene expression (Transcription)","Signaling by Rho GTPases","Signaling by GPCR","Metabolism of carbohydrates","RNA Polymerase II Transcription","Rho GTPase cycle","G
PCR ligand binding","Glucose metabolism","Generic Transcription Pathway","RHOBTB GTPase Cycle","Class A/1 (Rhodopsin-like receptors)",Glycolysis,"Transcriptional regulation by RUNX2","Transcriptional 
regulation by RUNX3","RHOBTB3 ATPase cycle","Peptide ligand-binding receptors","RUNX2 regulates bone development","RUNX3 Regulates Immune Response and Cell Migration","Chemokine receptors bind chemoki
nes","RUNX2 regulates osteoblast differentiation","Neuronal System","Transmission across Chemical Synapses","Metabolism of lipids","Biological oxidations","Signaling by Receptor Tyrosine Kinases","Neu
rotransmitter clearance","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal transmission","Phase I - Functionalization of compounds","Signa
ling by NTRKs","Serotonin clearance from the synaptic cleft","Biosynthesis of DHA-derived SPMs","Activation of NMDA receptors and postsynaptic events","Amine Oxidase reactions","Signaling by NTRK1 (TR
KA)","Metabolism of serotonin","Biosynthesis of maresins","Post NMDA receptor activation events","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Nuclear Events (kinase and 
transcription factor activation)","Biosynthesis of maresin-like SPMs","Activation of AMPK downstream of NMDARs","NGF-stimulated transcription"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{4-Hydroxychalcone,4Hydroxychalcone,20426-12-4,20426124,"4-hydroxy chalcone","4hydroxy chalcone",(2E)-3-(4-hydroxyphenyl)-1-phenylprop-2-en-1-one,(2E)3(4hydroxyphenyl)1phenylprop2en1one,UNII-JO97Q47VB
U,UNIIJO97Q47VBU,38239-55-3,38239553,4-hydroxy-chalcone,4hydroxychalcone,"2-Propen-1-one, 3-(4-hydroxyphenyl)-1-phenyl-","2Propen1one, 3(4hydroxyphenyl)1phenyl",(E)-3-(4-hydroxyphenyl)-1-phenylprop-2-
en-1-,(E)3(4hydroxyphenyl)1phenylprop2en1,T3005}

> <pdid>
PD002221

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5282361}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 13 13  0  0  0  0            999 V2000
    6.4897   -5.2632    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1873   -7.5109    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23714

> <plate>
PLATE 004

> <well>
C7

> <supplier_cmpd_name>
Cinnamylideneacetic acid

> <ctcr_id>
3276

> <supplier_cmpd_id>
T3006

> <smiles>
OC(=O)/C=C/C=C/c1ccccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"5-Phenylpenta-2,4-dienoic acid","5Phenylpenta2,4dienoic acid",1552-94-9,1552949,"(2E,4E)-5-phenylpenta-2,4-dienoic acid","(2E,4E)5phenylpenta2,4dienoic acid","5-Phenyl-2,4-pentadienoic acid","5Pheny
l2,4pentadienoic acid","JUAREZIC ACID","2,4-Pentadienoic acid, 5-phenyl-","2,4Pentadienoic acid, 5phenyl",28010-12-0,28010120,"cinnamylideneacetic acid",2,4-Pentadienoicacid,4Pentadienoicacid,5-phenyl
-,5phenyl,T3006,203008,"Cinnamylideneacetic acid"}

> <pdid>
PD002165

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{1549512}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 14 13  0  0  0  0            999 V2000
   11.6999    0.7500    0.0000 N   0  0
   10.3999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 N   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 N   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8992    0.7496    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  1 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23715

> <plate>
PLATE 004

> <well>
C8

> <supplier_cmpd_name>
Spermine

> <ctcr_id>
12197

> <supplier_cmpd_id>
T3007

> <smiles>
N(CCCCNCCCN)CCCN

> <pd_targets>
{RECQL,UBE2N,MAPT,PMP22,CA4,CA5B,CA12,THPO,CYP1A2,CA14,CA2,CA9,CA7,CA6,CA13,KCNJ2,TRPM4,HSD17B10,CA15,CASP2,GRIN1,CA5A,CYP2C19,TRPM7,GRIN2A,GRIN2B,GRIN2C,GRIN2D,GRIN3A,GRIN3B,CHRM1,FFP,TRPM5,CASR,KCNJ
4,LMNA,CA1,CYP2C9,CA3,MTOR}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Unclassified protein","Ion channel","Membrane receptor",Aminoacyltransferase,Lyase,"Cytochrome P450","Voltage-gated ion channel",Oxidoreductase,Protease,"Ligand-gate
d ion channel","Family A G protein-coupled receptor",Transferase,"Family C G protein-coupled receptor","Cytochrome P450 family 1","Potassium channels","Transient receptor potential channel","Cysteine 
protease","Ionotropic glutamate receptor","Cytochrome P450 family 2","Small molecule receptor (family A GPCR)","Ion receptor (family C GPCR)","Cytochrome P450 family 1A","Inwardly rectifying potassium
 channel","Cysteine protease CD clan","NMDA receptor","Cytochrome P450 family 2C","Monoamine receptor","Calcium sensing receptor","Cytochrome P450 1A1","Cysteine protease C14 family","Cytochrome P450 
2C19","Acetylcholine receptor","Other nuclear protein",Kinase,"Protein Kinase","Atypical protein kinase group","Cytochrome P450 2C9","Atypical protein kinase PIKK family","Atypical protein kinase FRAP
 subfamily"}

> <pathway_chembl>
{Enzymes,"Ion channels",Receptors,"Carbonic anhydrases","Cytochrome P450","Voltage-gated ion channels","Peptidases and proteinases","Ligand-gated ion channels","Kinases (EC 2.7.x.x)","G protein-couple
d receptors","CYP1 family","Potassium channels","Transient Receptor Potential channels","CD: Cysteine (C) Peptidases","Ionotropic glutamate receptors","CYP2 family: drug metabolising subset",Atypical,
"Acetylcholine receptors (muscarinic)","Calcium-sensing receptor","Inwardly rectifying potassium channels","C14: Caspase","Alpha kinase family","ChaK subfamily","Phosphatidyl inositol 3' kinase-relate
d kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Immune System","Neuronal System","Developmental Biology","Transport of small molecules",Metabolism,Hemostasis,"Cellular responses to external stimuli","Gene expression (Transcription)","Signal Trans
duction","Innate Immune System","Transmission across Chemical Synapses","Nervous system development","O2/CO2 exchange in erythrocytes","Reversible hydration of carbon dioxide","Platelet activation","s
ignaling and aggregation","Biological oxidations","Cellular responses to stress","Ion channel transport","Metabolism of amino acids and derivatives","RNA Polymerase II Transcription","Signaling by GPC
R","Toll-like Receptor Cascades","Neurotransmitter receptors and postsynaptic signal transmission","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Erythrocytes take up carbon dioxide
 and release oxygen","Platelet Aggregation (Plug Formation)","Phase I - Functionalization of compounds","Cellular response to hypoxia","Stimuli-sensing channels","Branched-chain amino acid catabolism"
,"Generic Transcription Pathway","GPCR ligand binding","GPCR downstream signalling","Toll Like Receptor 4 (TLR4) Cascade","Activation of NMDA receptors and postsynaptic events","Cytochrome P450 - arra
nged by substrate type","Regulation of gene expression by Hypoxia-inducible Factor","GABA receptor activation","TRP channels","Transcriptional Regulation by TP53","Class A/1 (Rhodopsin-like receptors)
","G alpha (i) signalling events","MyD88-independent TLR4 cascade","Post NMDA receptor activation events",Xenobiotics,"GABA B receptor activation","TP53 Regulates Transcription of Cell Death Genes","A
mine ligand-binding receptors","TRIF(TICAM1)-mediated TLR4 signaling","Activation of AMPK downstream of NMDARs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Activation of GABAB 
receptors","TP53 Regulates Transcription of Caspase Activators and Caspases","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","CYP2E1 reactions","Muscarinic acetylcho
line receptors","IKK complex recruitment mediated by RIP1","Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits","Ras activation upon Ca2+ influx through NMDA receptor","Cell Cycle",Mi
totic,"Cytokine Signaling in Immune system","M Phase","Signaling by Interleukins","Mitotic Metaphase and Anaphase","Interleukin-12 family signaling","Mitotic Anaphase","Interleukin-12 signaling","Regu
lation of TP53 Activity","Nuclear Envelope (NE) Reassembly","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","Regulation of TP53 Expression and Degradation","Initia
tion of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation"}

> <broad_targets>
{CA14,CA4,CA6,CA9,CASR,GRIN1,GRIN2A,KCNJ4,ODC1,SMOX,SMS,TRPM4,TRPM5}

> <broad_moa>
{}

> <synonyms>
{spermine,71-44-3,71443,musculamine,neuridine,gerontine,Spermin,"4,9-Diaza-1,12-dodecanediamine","4,9Diaza1,12dodecanediamine","N,N'-Bis(3-aminopropyl)-1,4-butanediamine","N,N'Bis(3aminopropyl)1,4buta
nediamine",Diaminopropyltetramethylenediamine,"N,N'-Bis(3-aminopropyl)butane-1,4-diamine","N,N'Bis(3aminopropyl)butane1,4diamine","Spermine, puriss",1,4-Butanedia,4Butanedia,T3007,Spermine}

> <pdid>
PD000288

> <targets>
{"Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{1103}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  8  7  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 N   0  3
    5.2000   -1.5000    0.0000 O   0  5
    6.4992    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
M  CHG  2   6   1   7  -1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23716

> <plate>
PLATE 004

> <well>
C9

> <supplier_cmpd_name>
Bovinocidin

> <ctcr_id>
6004

> <supplier_cmpd_id>
T3009

> <smiles>
OC(=O)CC[N+]([O-])=O

> <pd_targets>
{ICL1,LMNA,BLM,ICL,HIF1A,CHRM1,HBB}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Transcription factor","Membrane receptor","Secreted protein",Lyase,"Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor"
,"Acetylcholine receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Acetylcholine receptors (muscarinic)"}

> <pathway_reactome>
{"Cell Cycle","DNA Repair","Cellular responses to external stimuli","Signal Transduction","Immune System",Mitotic,"DNA Double-Strand Break Repair","Cellular responses to stress","Signaling by GPCR","I
nnate Immune System","M Phase","Homology Directed Repair","Cellular response to hypoxia","GPCR ligand binding","Neutrophil degranulation","Mitotic Metaphase and Anaphase","HDR through Homologous Recom
bination (HRR) or Single Strand Annealing (SSA)","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Class A/1 (Rhodopsin-like receptors)","Mitotic Anaphase","HDR through Homol
ogous Recombination (HRR)","Amine ligand-binding receptors","Nuclear Envelope (NE) Reassembly","Homologous DNA Pairing and Strand Exchange","Muscarinic acetylcholine receptors","Initiation of Nuclear 
Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"NITROPROPIONIC ACI","3-nitropropionic acid","3nitropropionic acid","3-Nitropropanoic acid","3Nitropropanoic acid",504-88-1,504881,Bovinocidin,"Hiptagenic acid","Propanoic acid, 3-nitro-","Propanoic 
acid, 3nitro","beta-Nitropropionic acid","betaNitropropionic acid",3-Nitropropionate,3Nitropropionate,"Propionic acid, 3-nitro-","Propionic acid, 3nitro","beta-Nitropropanoic acid","betaNitropropanoic
 acid",NCI-C03076,NCIC03076,"NSC 64",T3009,1504206,"BOVINOCIDIN (3-nitropropionic acid)"}

> <pdid>
PD001234

> <targets>
{}

> <classes>
{antineoplastic}

> <pubchem_cids>
{1678}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 15 16  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14  8  1  0
 14 15  2  0
 15  4  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23717

> <plate>
PLATE 004

> <well>
C10

> <supplier_cmpd_name>
Xanthurenic Acid

> <ctcr_id>
2295

> <supplier_cmpd_id>
T3010

> <smiles>
OC(=O)c1cc(O)c2cccc(O)c2n1

> <pd_targets>
{ALD,KDM4E,TDP1,FFP}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Eraser,Hydrolase,Transferase,"Lysine demethylase","Jumonji domain-containing"}

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

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

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{59-00-7,59007,"4,8-Dihydroxyquinoline-2-carboxylic acid","4,8Dihydroxyquinoline2carboxylic acid","Xanthuric acid","8-Hydroxykynurenic acid","8Hydroxykynurenic acid",Xanthurenate,"4,8-Dihydroxyquinald
ic acid","4,8Dihydroxyquinaldic acid","4,8-Dihydroxyquinaldinic acid","4,8Dihydroxyquinaldinic acid","2-Quinolinecarboxylic acid, 4,8-dihydroxy-","2Quinolinecarboxylic acid, 4,8dihydroxy",8-,8,1500754
,"XANTHURENIC ACID"}

> <pdid>
PD001598

> <targets>
{Apoptosis,Endogenous Metabolite,mGluR}

> <classes>
{guanylyl cyclase stimulant,caspase activator,Apoptosis,GPCR/G Protein,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{5699}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 15 15  0  0  0  0            999 V2000
    5.2029   -2.9932    0.0000 N   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    6.4990   -0.7409    0.0000 C   0  0
    6.4964    0.7591    0.0000 O   0  0
    7.7996   -1.4883    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
  2 13  1  0
 13 14  1  0
 13 15  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23718

> <plate>
PLATE 004

> <well>
C11

> <supplier_cmpd_name>
Kynurenine

> <ctcr_id>
3341

> <supplier_cmpd_id>
T3011

> <smiles>
NC(CC(=O)c1ccccc1N)C(O)=O

> <pd_targets>
{ALD,RORC,FFP,MAPT,KDM4E,KYNU,AHR,HCAR3}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Other cytosolic protein","Epigenetic regulator","Nuclear receptor",Transferase,Eraser,Hydrolase,"Nuclear hormone receptor subfamily 1","Lysine demethylase","Nuclear hor
mone receptor subfamily 1 group F","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group F member 3","Membrane receptor","Family A G protein-coupled receptor","Small molecule recepto
r (family A GPCR)","Carboxylic acid receptor","Hydroxycarboxylic acid receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","Nuclear hormone receptors","Chromatin modifying enzymes","Aryl hydrocarbon receptor","1F. Retinoic acid-related orphans","1.14.11.- Histone demethylases","G
 protein-coupled receptors","Hydroxycarboxylic acid receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","Neuronal System",Metabolism,"RNA Polymerase II Transcription","Transmission across Chemical Synapses","Metabolism of amino acids and derivatives","Biological oxidat
ions","Generic Transcription Pathway","Neurotransmitter receptors and postsynaptic signal transmission","Tryptophan catabolism","Phase I - Functionalization of compounds","Transcriptional regulation b
y RUNX3","Activation of NMDA receptors and postsynaptic events","Cytochrome P450 - arranged by substrate type","RUNX3 Regulates Immune Response and Cell Migration","Post NMDA receptor activation event
s","Endogenous sterols","Activation of AMPK downstream of NMDARs","Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Hydroxycarboxylic acid-binding
 receptors"}

> <broad_targets>
{}

> <broad_moa>
{"aryl hydrocarbon receptor agonist"}

> <synonyms>
{kynurenine,343-65-7,343657,dl-Kynurenine,dlKynurenine,"2-Amino-4-(2-aminophenyl)-4-oxobutanoic acid","2Amino4(2aminophenyl)4oxobutanoic acid",3-Anthraniloylalanine,3Anthraniloylalanine,3-Anthraniloyl
-DL-alanine,3AnthraniloylDLalanine,Kynurenin,"alpha-2-Diamino-gamma-oxobenzenebutyric acid","alpha2Diaminogammaoxobenzenebutyric acid","Alanine, 3-anthraniloyl-","Alanine, 3anthraniloyl",CHEBI:28683,"
Benzenebutanoic ac",T3011,T4928,1500879,Kynurenine,L-Kynurenine,KYNURENINE}

> <pdid>
PD001537

> <targets>
{Aryl Hydrocarbon Receptor,Endogenous Metabolite}

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

> <pubchem_cids>
{846,25245862}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 30 33  0  0  1  0            999 V2000
    2.5876   -5.9994    0.0000 O   0  0
    3.8889   -5.2533    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0  1  0  0  0
    2.5965   -3.0004    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0  2  0  0  0
    3.9015    0.7475    0.0000 O   0  0
    5.1969   -1.5045    0.0000 C   0  0  2  0  0  0
    6.4971   -0.7566    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0  1  0  0  0
    6.4924   -3.7566    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -7.7942    1.4999    0.0000 O   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -7.7942   -1.5001    0.0000 O   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  6
  8 10  1  0
 10  3  1  0
 10 11  1  1
  5 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 18  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 16  1  0
 28 29  2  0
 29 12  1  0
 29 30  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23719

> <plate>
PLATE 004

> <well>
D2

> <supplier_cmpd_name>
Mangiferin

> <ctcr_id>
3868

> <supplier_cmpd_id>
T3012

> <smiles>
OC[C@H]1OC([C@H](O)[C@H](O)[C@H]1O)c2c(O)cc3Oc4cc(O)c(O)cc4C(=O)c3c2O

> <pd_targets>
{NANH,AKR1B1,CASP1,ALPI,HPGD,HSD17B10,KDM4E,L3MBTL1,APEX1,ALDH1A1,CASP7,IMPA1,ALD,ALPG}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Hydrolase,Oxidoreductase,Protease,Phosphatase,Eraser,Reader,"Cysteine protease","Lysine demethylase","Methyl-lysine/arginine binding protein","Cysteine protease CD clan"
,"Jumonji domain-containing","MBT domain","Cysteine protease C14 family"}

> <pathway_chembl>
{Enzymes,"1.-.-.- Oxidoreductases","Peptidases and proteinases","Eicosanoid turnover","Chromatin modifying enzymes","Inositol phosphate turnover","CD: Cysteine (C) Peptidases","Prostaglandin synthases
","1.14.11.- Histone demethylases","Inositol monophosphatase","C14: Caspase"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","DNA Repair","Programmed Cell Death","Metabolism of proteins","Metabolism of lipids","RNA Polymerase II Transcription","Metabolism of amino acids and deri
vatives","Base Excision Repair","Biological oxidations",Apoptosis,"Inositol phosphate metabolism","Post-translational protein modification","Metabolism of steroids","Generic Transcription Pathway","Ph
ospholipid metabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain amino acid catabolism","Resolution of Abasic Sites (AP sites)","Phase I - Functionalization of compou
nds","Intrinsic Pathway for Apoptosis","Synthesis of IP2",IP,"and Ins in the cytosol","Post-translational modification: synthesis of GPI-anchored proteins","Metabolism of steroid hormones","Transcript
ional Regulation by TP53","Glycerophospholipid biosynthesis","Biosynthesis of DHA-derived SPMs","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Ethanol oxidation","Apop
totic factor-mediated response","Pregnenolone biosynthesis","TP53 Regulates Transcription of Cell Death Genes","Synthesis of PA","Biosynthesis of D-series resolvins","Regulation of TP53 Activity","PCN
A-Dependent Long Patch Base Excision Repair","Cytochrome c-mediated apoptotic response","TP53 Regulates Transcription of Caspase Activators and Caspases","Regulation of TP53 Activity through Methylati
on","Activation of caspases through apoptosome-mediated cleavage"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SPECTRUM1505134,SCHEMBL17131806,CCG-214063,CCG214063,BRD-A82440780-001-01-0,BRDA82440780001010,T3012,1505134,Mangiferin,MANGIFERIN}

> <pdid>
PD000607

> <targets>
{}

> <classes>
{"MAO inhibitor",immunostimulant}

> <pubchem_cids>
{16667719}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 35 38  0  0  1  0            999 V2000
    1.0134    0.1448    0.0000 C   0  0  2  0  0  0
    0.0000    0.5584    0.0000 C   0  0
   -0.5584    1.9027    0.0000 C   0  0
   -2.8955    1.1582    0.0000 C   0  0
   -2.4818    0.0000    0.0000 C   0  0
   -1.0961   -0.4757    0.0000 N   0  0
   -3.4332   -1.1582    0.0000 C   0  0
   -4.7776   -0.8893    0.0000 C   0  0
   -5.2119    0.4550    0.0000 C   0  0
   -4.2605    1.4891    0.0000 C   0  0
    0.3102    3.1023    0.0000 C   0  0
    1.7993    3.1230    0.0000 C   0  0
    2.6473    1.9855    0.0000 N   0  0
    2.2750    0.8480    0.0000 C   0  0  2  0  0  0
    3.4746    0.1241    0.0000 C   0  0
    2.8334   -1.0961    0.0000 C   0  0
    1.7373   -0.5377    0.0000 C   0  0  2  0  0  0
    0.4550   -0.9927    0.0000 C   0  0
    3.9710    1.7373    0.0000 C   0  0
    4.9181    0.5201    0.0000 C   0  0
    5.2985    1.9710    0.0000 C   0  0
    0.6649    1.6040    0.0000 C   0  0
    1.3927    2.2898    0.0000 O   0  0
   -0.7724    2.0358    0.0000 O   0  0
   -1.1180    3.4954    0.0000 C   0  0
   12.3862    1.8075    0.0000 C   0  0
   11.0862    1.0575    0.0000 C   0  0
    9.7862    1.8075    0.0000 C   0  0
    8.4869    1.0579    0.0000 O   0  0
    9.7862    3.3075    0.0000 O   0  0
   11.0862   -0.4425    0.0000 O   0  0
   13.6862    1.0575    0.0000 C   0  0
   14.9855    1.8071    0.0000 O   0  0
   13.6862   -0.4425    0.0000 O   0  0
   12.3862    3.3075    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  4  1  0
  3 11  1  0
 11 12  1  0
 12 13  1  0
 14 13  1  6
 14  1  1  0
 14 15  1  0
 15 16  2  3
 17 16  1  6
 17 18  1  0
 18  1  1  0
 17 19  1  0
 19 13  1  0
 15 20  1  0
 20 21  1  0
  1 22  1  1
 22 23  2  0
 22 24  1  0
 24 25  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 27 31  1  0
 26 32  1  0
 32 33  2  0
 32 34  1  0
 26 35  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23720

> <plate>
PLATE 004

> <well>
D3

> <supplier_cmpd_name>
Catharanthine tartrate

> <ctcr_id>
13710

> <supplier_cmpd_id>
T3013

> <smiles>
[C@]12(c3c(c4c([nH]3)cccc4)CCN3[C@@H]1C(=C[C@H](C2)C3)CC)C(=O)OC.C(C(C(=O)O)O)(C(=O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Catharanthine tartrate",T3013}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{71776666}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 19 19  0  0  0  0            999 V2000
    5.0853    1.6480    0.0000 C   0  0
    5.1593    0.1499    0.0000 C   0  0
    3.8979   -0.6634    0.0000 C   0  0
    2.5625    0.0216    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2623   -2.2495    0.0000 O   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0354   -0.0004    0.0000 C   0  0
   -1.3163   -2.2193    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    6.4947   -0.5351    0.0000 C   0  0
    7.7561    0.2782    0.0000 C   0  0
    7.6821    1.7763    0.0000 O   0  0
    9.0908   -0.4064    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12  5  1  0
 12 13  1  0
 12 14  1  0
  7 15  1  0
  2 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23721

> <plate>
PLATE 004

> <well>
D4

> <supplier_cmpd_name>
Abscisic acid

> <ctcr_id>
6933

> <supplier_cmpd_id>
T3014

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

> <pd_targets>
{TSHR,LANCL2}

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

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

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

> <broad_targets>
.

> <broad_moa>
.

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

> <pdid>
PD001347

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5375200}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 34 36  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0  1  0  0  0
    2.6531    3.1237    0.0000 C   0  0  2  0  0  0
    2.9512    1.6536    0.0000 O   0  0
    3.6607    4.2349    0.0000 C   0  0  1  0  0  0
    5.1498    4.0700    0.0000 C   0  0
    5.7532    2.6967    0.0000 O   0  0
    2.9152    5.5365    0.0000 O   0  0
    1.4469    5.2298    0.0000 C   0  0  2  0  0  0
    0.0404    4.7446    0.0000 C   0  0
   -0.1655    3.7660    0.0000 O   0  0
    1.7751    6.6814    0.0000 O   0  0
    0.6580    7.6837    0.0000 C   0  0  2  0  0  0
   -0.7719    7.2309    0.0000 O   0  0
   -1.8796    8.2423    0.0000 C   0  0  2  0  0  0
   -3.3092    7.7855    0.0000 C   0  0
   -3.6292    6.3200    0.0000 O   0  0
   -1.5576    9.7073    0.0000 C   0  0  1  0  0  0
   -2.6653   10.7187    0.0000 O   0  0
   -0.1278   10.1609    0.0000 C   0  0  2  0  0  0
    0.1942   11.6259    0.0000 O   0  0
    0.9799    9.1495    0.0000 C   0  0  1  0  0  0
    2.4097    9.6033    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  6
  7  6  1  6
  7  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  6
 11 12  1  0
 10 13  1  0
 13 14  1  0
 14  7  1  0
 14 15  1  1
 15 16  1  0
 14 17  1  0
 18 17  1  6
 18 19  1  0
 19 20  1  0
 20 21  1  6
 21 22  1  0
 20 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  1  6
 25 27  1  0
 27 18  1  0
 27 28  1  1
  5 29  1  0
 29 30  1  1
 29 31  1  0
 31 32  1  6
 31 33  1  0
 33  3  1  0
 33 34  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23722

> <plate>
PLATE 004

> <well>
D5

> <supplier_cmpd_name>
Melezitose

> <ctcr_id>
6989

> <supplier_cmpd_id>
T3016

> <smiles>
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Spectrum_000754,Spectrum000754,Spectrum-000754,"Spectrum 000754",SpecPlus_000302,SpecPlus000302,SpecPlus-000302,"SpecPlus 000302",Spectrum2_000652,Spectrum2000652,Spectrum2-000652,"Spectrum2 000652",
Spectrum3_001230,Spectrum3001230,Spectrum3-001230,"Spectrum3 001230",Spectrum4_001471,Spectrum4001471,Spectrum4-001471,"Spectrum4 001471",Spectrum5_000141,Spectrum5000141,Spectrum5-000141,"Spectrum5 0
00141",BSPBio_002680,BSPBio002680,BSPBio-002680,"BSPBio 002680",KBioGR_002041,KBioGR002041,KBioGR-002041,"KBioGR 002041",KBioSS_001234,KBioSS001234,KBioSS-001234,"KBioSS 001234",SPECTRUM300531,DivK1c_
006398,DivK1c006398,DivK1c-006398,"DivK1c 006398",SPBio_000683,SPBio000683,SPBio-000683,"SPBio 000683",KBio1_001342,KBio1001342,KBio1-001342,"KBio1 001342",KBio2_001234,KBio2001234,KBio2-001234,"KBio2
 001234",KBio2_003802,KBio2003802,KBio2-003802,"KBio2 003802",KBio2_006370,KBio2006370,KBio2-006370,"KBio2 006370",KBio3_00,KBio300,KBio3-00,"KBio3 00",T3016,300531,Melezitose,MELEZITOSE}

> <pdid>
PD002018

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{6708646}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    7.7996   -1.4883    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -2.5981    6.0000    0.0000 C   0  0
   -3.8971    5.2500    0.0000 C   0  0
   -5.1962    6.0000    0.0000 O   0  0
   -3.8971    3.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.3164   -2.2191    0.0000 C   0  0
   -1.3163   -2.2193    0.0000 C   0  0
    6.4964    0.7591    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14  9  1  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 12  1  0
 10 20  1  0
 20 21  1  0
 21  7  1  0
 21 22  1  0
 21 23  1  0
  2 24  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23723

> <plate>
PLATE 004

> <well>
D6

> <supplier_cmpd_name>
Decursin

> <ctcr_id>
12644

> <supplier_cmpd_id>
T3S1416

> <smiles>
CC(=CC(=O)OC1CC2=C(C=C3C(=C2)C=CC(=O)O3)OC1(C)C)C

> <pd_targets>
{MAOA}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Catecholamine turnover"}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Amine Oxidase reactions","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{(+)-Decursin,(+)Decursin,SCHEMBL3904733,FT-0771078,FT0771078,A832241,T3S1416,Decursin}

> <pdid>
PD080420

> <targets>
{PKC¦Á}

> <classes>
{"Cytoskeletal Signaling",MAPK,NF-¦ÊB}

> <pubchem_cids>
{611537}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    3.8794    3.7535    0.0000 O   0  0
    5.1821    3.0099    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    3.8939    0.7546    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.6890   -4.0818    0.0000 C   0  0
    0.2237   -5.5078    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -3.8976    0.7553    0.0000 O   0  0
   -2.5951    3.0031    0.0000 O   0  0
    5.2007   -1.4909    0.0000 C   0  0
    5.2059   -2.9909    0.0000 O   0  0
    6.4972   -0.7364    0.0000 C   0  0
    7.7988   -1.4819    0.0000 O   0  0
    6.4920    0.7636    0.0000 C   0  0
    7.7884    1.5180    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17  7  1  0
 17 11  1  0
 10 18  1  0
 18 19  1  0
 18 20  2  0
  5 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25  3  1  0
 25 26  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23724

> <plate>
PLATE 004

> <well>
D7

> <supplier_cmpd_name>
Geniposidic Acid

> <ctcr_id>
4154

> <supplier_cmpd_id>
T2136

> <smiles>
OCC1OC(OC2OC=C(C3CC=C(CO)C23)C(O)=O)C(O)C(O)C1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{NSC282171,NSC-282171,LS-14518,LS14518,FT-0626643,FT0626643,T2136,S2413,"Geniposidic Acid","Geniposidic acid"}

> <pdid>
PD011966

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{323273}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3032   -3.7490    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  4  9  1  0
  3 10  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23725

> <plate>
PLATE 004

> <well>
D8

> <supplier_cmpd_name>
Protocatechualdehyde

> <ctcr_id>
12879

> <supplier_cmpd_id>
T3018

> <smiles>
c1cc(c(cc1C=O)O)O

> <pd_targets>
{PPO2,ALD,KDM4E,FFP}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Oxidoreductase,Eraser,Transferase,"Lysine demethylase","Jumonji domain-containing"}

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

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"3,4-Dihydroxybenzaldehyde","3,4Dihydroxybenzaldehyde",Protocatechualdehyde,139-85-5,139855,"PROTOCATECHUIC ALDEHYDE","Rancinamycin IV","Benzaldehyde, 3,4-dihydroxy-","Benzaldehyde, 3,4dihydroxy","3,
4-Dihydroxybenzenecarbonal","3,4Dihydroxybenzenecarbonal","4-Formyl-1,2-dihydroxybenzene","4Formyl1,2dihydroxybenzene","3,4-dihydroxy-benzaldehyde","3,4dihydroxybenzaldehyde",4-Formyl,4Formyl,T3018}

> <pdid>
PD071988

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{8768}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 O   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -7.7942   -1.5001    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 10  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20  7  1  0
 20 21  2  0
 21  3  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23726

> <plate>
PLATE 004

> <well>
D9

> <supplier_cmpd_name>
Rheochrysidin

> <ctcr_id>
3557

> <supplier_cmpd_id>
T3019

> <smiles>
COc1cc(O)c2C(=O)c3c(O)cc(C)cc3C(=O)c2c1

> <pd_targets>
{ELANE,KDM4E,ALDH1A1,MAPT,HPGD,GLA,ALOX15}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other cytosolic protein",Protease,Eraser,Oxidoreductase,Hydrolase,"Serine protease","Lysine demethylase","Serine protease PA clan","Jumonji domain-containing","Serine p
rotease S1A subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","Chromatin modifying enzymes","Eicosanoid turnover","PA: Serine (S) Peptidases","1.14.11.- Histone demethylases","Prostaglandin synthases",Lipoxygenases,"S1: Chym
otrypsin"}

> <pathway_reactome>
{"Immune System",Metabolism,"Neuronal System","Innate Immune System","Biological oxidations","Transmission across Chemical Synapses","Metabolism of lipids","Complement cascade","Phase I - Functionaliz
ation of compounds","Neurotransmitter receptors and postsynaptic signal transmission","Biosynthesis of specialized proresolving mediators (SPMs)","Sphingolipid metabolism","Regulation of Complement ca
scade","Ethanol oxidation","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DHA-derived SPMs","Glycosphingolipid metabolism","Biosynthesis of DPA-derived SPMs","Post NMDA recept
or activation events","Biosynthesis of D-series resolvins","Biosynthesis of DPAn-3 SPMs","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived protectins and resolvins"}

> <broad_targets>
{PTPN1}

> <broad_moa>
{"protein tyrosine kinase inhibitor"}

> <synonyms>
{AKOS015905689,Physcion,521-61-9,521619,Physcione,Parietin,Rheochrysidin,"Emodin 3-methyl ether","Emodin 3methyl ether","1,8-Dihydroxy-3-methoxy-6-methylanthraquinone","1,8Dihydroxy3methoxy6methylanth
raquinone","1,8-dihydroxy-3-methoxy-6-methylanthracene-9,10-dione","1,8dihydroxy3methoxy6methylanthracene9,10dione","Emodin-3-methyl ether","Emodin3methyl ether","NSC 251670","Emodin monomethyl",T3019
,S2395}

> <pdid>
PD000753

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{10639}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 22 23  0  0  1  0            999 V2000
    1.2636   -2.2496    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    2.5801    0.0303    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    0.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0  1  0  0  0
   -3.8790   -2.2196    0.0000 C   0  0
   -2.5628   -4.4996    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
   -3.8994   -0.7523    0.0000 C   0  0
   -5.1981   -1.5045    0.0000 C   0  0
   -6.4994   -0.7568    0.0000 C   0  0
   -6.5020    0.7432    0.0000 C   0  0
   -5.2017   -0.0043    0.0000 O   0  0
   -7.7980   -1.5091    0.0000 C   0  0
   -9.0986   -0.7618    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9  2  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 12 15  1  0
 15  7  1  0
 15 16  1  6
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23727

> <plate>
PLATE 004

> <well>
D10

> <supplier_cmpd_name>
Sclareol

> <ctcr_id>
7212

> <supplier_cmpd_id>
T3020

> <smiles>
CC1(C)CCC[C@@]2(C)C1CC[C@@](C)(O)[C@@H]2CCC(C)(O)C=C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{Sclareol,515-03-7,515037,CHEMBL354048,SCHEMBL9880618,s2354,AKOS022168206,CCG-267566,CCG267566,NCGC00386171-01,NCGC0038617101,SW219581-1,SW2195811,S2354}

> <pdid>
PD000667

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{16394480}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 N   0  0
    1.3039   -3.7494    0.0000 C   0  0
    2.6016   -2.9971    0.0000 O   0  0
    1.3070   -5.2502    0.0000 C   0  0
    0.0080   -6.0003    0.0000 C   0  0
    0.0080   -7.5003    0.0000 C   0  0
    1.3071   -8.2503    0.0000 C   0  0
    2.6061   -7.5003    0.0000 C   0  0
    2.6060   -6.0003    0.0000 C   0  0
    3.9074   -5.2525    0.0000 C   0  0
    5.2053   -6.0044    0.0000 O   0  0
    3.9100   -3.7525    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  2  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23728

> <plate>
PLATE 004

> <well>
D11

> <supplier_cmpd_name>
Ftaxilide

> <ctcr_id>
11040

> <supplier_cmpd_id>
T0144

> <smiles>
Cc1cccc(C)c1NC(=O)c1ccccc1C(=O)O

> <pd_targets>
{POLB}

> <pathway_gtopdb>
{Enzyme}

> <pathway_chembl>
{}

> <pathway_reactome>
{"DNA Repair","Base Excision Repair","Resolution of Abasic Sites (AP sites)","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","PCNA-Dependent Long Patch Base Excision Rep
air"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{Ftaxilide,19368-18-4,19368184,"2',6'-Dimethylphthalanilic acid","2',6'Dimethylphthalanilic acid",UNII-7Z71845H3F,UNII7Z71845H3F,"2-((2,6-dimethylphenyl)carbamoyl)benzoic acid","2((2,6dimethylphenyl)c
arbamoyl)benzoic acid",Histanorm,MP-12-P,MP12P,"2-(((2,6-Dimethylphenyl)amino)carbonyl)benzoic acid","2(((2,6Dimethylphenyl)amino)carbonyl)benzoic acid",MFCD00029943,7Z71845H3F,NCGC00160683-01,NCGC001
6068301,DSSTox_CID_263,DSSToxCID263,DSSTox-CID-263,"DSSTox CID 263",T0144}

> <pdid>
PD001473

> <targets>
{Antibacterial}

> <classes>
{Microbiology&Virology}

> <pubchem_cids>
{71895}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 26 30  0  0  1  0            999 V2000
    6.4983   -0.7414    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    1.2997    2.2504    0.0000 C   0  0
    2.5993    1.5013    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8913    0.5721    0.0000 C   0  0
   -3.8040   -0.9254    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4134   -4.4924    0.0000 C   0  0
   -1.5318   -5.7059    0.0000 C   0  0
   -0.0400   -5.5491    0.0000 C   0  0
    0.5701   -4.1788    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  6
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
 24  6  1  0
 24 25  1  0
 25 17  2  0
 26 25  1  1
 26  8  1  0
 26 14  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23729

> <plate>
PLATE 004

> <well>
E2

> <supplier_cmpd_name>
Vinpocetine

> <ctcr_id>
5817

> <supplier_cmpd_id>
T0167

> <smiles>
CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c5ccccc5n1c4[C@H]23

> <pd_targets>
{KMT2A,MEN1,BLM,HIF1A,KCNH2,PDE1A,PDE1B,RORC,LMNA,KDM4E,TGR,PDE1C,MAPT,ALDH1A1,PMP22,FFP}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Transcription factor","Ion channel","Other nuclear protein","Other cytosolic protein","Unclassified protein",Reader,"Voltage-gated ion channel",Phosphodiesterase,"Nucle
ar receptor",Eraser,Oxidoreductase,Transferase,Bromodomain,"Potassium channels","Phosphodiesterase 1","Nuclear hormone receptor subfamily 1","Lysine demethylase","Voltage-gated potassium channel","Pho
sphodiesterase 1A","Nuclear hormone receptor subfamily 1 group F","Jumonji domain-containing","Phosphodiesterase 1C","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{"Ion channels",Receptors,Enzymes,"Voltage-gated ion channels","Nuclear hormone receptors","Cyclic nucleotide turnover/signalling","Chromatin modifying enzymes","Potassium channels","1F. Retinoic acid
-related orphans",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)","1.14.11.- Histone demethylases","Voltage-gated potassium channels"}

> <pathway_reactome>
{"DNA Repair","Cellular responses to external stimuli","Muscle contraction","Gene expression (Transcription)","Signal Transduction","Cell Cycle","Neuronal System",Metabolism,"Developmental Biology","D
NA Double-Strand Break Repair","Cellular responses to stress","Cardiac conduction","RNA Polymerase II Transcription","Intracellular signaling by second messengers",Mitotic,"Transmission across Chemica
l Synapses","Biological oxidations","Nervous system development","Homology Directed Repair","Cellular response to hypoxia","Phase 3 - rapid repolarisation","Generic Transcription Pathway","DAG and IP3
 signaling","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Phase I - Functionalization of compounds","EGR2 and SOX10-mediated initiation of Schwann cell myelination","HDR
 through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Transcriptional regulation by RUNX3","CaM pathway"
,"Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","HDR through Homologous Recombination (HRR)","RUNX3 Regulates Immune Response and Cell Migr
ation","Calmodulin induced events","Mitotic Anaphase","Post NMDA receptor activation events","Homologous DNA Pairing and Strand Exchange","Cam-PDE 1 activation","Nuclear Envelope (NE) Reassembly","Act
ivation of AMPK downstream of NMDARs","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{PDE1A,PDE1C}

> <broad_moa>
{"phosphodiesterase inhibitor","sodium channel blocker"}

> <synonyms>
{RESTW26,vinpocetine,42971-09-5,42971095,Cavinton,Ceractin,"Apovincaminic acid ethyl ester","Ethyl apovincamin-22-oate","Ethyl apovincamin22oate",TCV-3B,TCV3B,"Ethyl (+)-apovincaminate","Ethyl (+)apov
incaminate","cis-Apovincaminic acid ethyl ester","cisApovincaminic acid ethyl ester","RGH 4405","(+)-Apovincaminic acid ethyl ester","(+)Apovincaminic acid ethyl ester","Ethyl (+)-cis-apovinca","Ethyl
 (+)cisapovinca",T0167,1503115,Prestw-268,Vinpocetine,VINPOCETINE}

> <pdid>
PD001069

> <targets>
{IKK,Phosphodiesterase (PDE),Sodium Channel}

> <classes>
{antimotion,cerebral vasodilator,Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{443955}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 12 13  0  0  0  0            999 V2000
   -1.2250   -6.6252    0.0000 N   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  4  1  0
 12  7  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23730

> <plate>
PLATE 004

> <well>
E3

> <supplier_cmpd_name>
Tryptamine

> <ctcr_id>
1375

> <supplier_cmpd_id>
T0647

> <smiles>
NCCc1c[nH]c2ccccc12

> <pd_targets>
{NFKB1,ADRA2A,ADRA2B,ADRA2C,HTR1B,HTR2A,HTR2B,HTR2C,CYP2A13,SLC6A3,HTR1D,HTR7,HTR6,HTR1E,CYP2A6,HTR1A,CYP3A4,SLC6A2,CTSK,SLC6A4,MPO,CYP2D6,HTR1F,CYP1A2,TAAR1,PMP22,TRPR}

> <pathway_gtopdb>
{"Other cytosolic protein","Membrane receptor",Enzyme,Transporter,"Unclassified protein","Family A G protein-coupled receptor","Cytochrome P450","Electrochemical transporter",Protease,Oxidoreductase,"
Small molecule receptor (family A GPCR)","Cytochrome P450 family 2","SLC superfamily of solute carriers","Cytochrome P450 family 3","Cysteine protease","Cytochrome P450 family 1","Monoamine receptor",
"Cytochrome P450 family 2A","SLC06 neurotransmitter transporter family","Cytochrome P450 family 3A","Cysteine protease CA clan","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Adrenergic rece
ptor","Serotonin receptor","Cytochrome P450 2A6","Cytochrome P450 3A4","Cysteine protease C1A family","Cytochrome P450 2D6","Cytochrome P450 1A1","Trace amine receptor"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"G protein-coupled receptors","Cytochrome P450","SLC superfamily of solute carriers","Peptidases and proteinases","1.-.-.- Oxidoreductases","5-Hydroxytryptamine recepto
rs","CYP2 family: drug metabolising subset","SLC6 neurotransmitter transporter family","CYP3 family","CA: Cysteine (C) Peptidases","CYP1 family","Trace amine receptor","Monoamine transporter subfamily
","C1: Papain"}

> <pathway_reactome>
{"Immune System","Signal Transduction",Metabolism,Disease,"Gene expression (Transcription)","Neuronal System","Developmental Biology","Cytokine Signaling in Immune system","Signaling by GPCR","Biologi
cal oxidations","Disorders of transmembrane transporters","Infectious disease","Metabolism of lipids","RNA Polymerase II Transcription","Transmission across Chemical Synapses","Innate Immune System","
Nervous system development","Signaling by Interleukins","GPCR ligand binding","Phase I - Functionalization of compounds","SLC transporter disorders","Leishmania infection","Biosynthesis of specialized
 proresolving mediators (SPMs)","Generic Transcription Pathway","Neurotransmitter clearance","ROS and RNS production in phagocytes","EGR2 and SOX10-mediated initiation of Schwann cell myelination","In
terleukin-1 family signaling","Class A/1 (Rhodopsin-like receptors)","Cytochrome P450 - arranged by substrate type","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Leishmania parasi
te growth and survival","Biosynthesis of DHA-derived SPMs","Transcriptional regulation by RUNX1","Serotonin clearance from the synaptic cleft","Events associated with phagocytolytic activity of PMN ce
lls","Interleukin-1 signaling","Amine ligand-binding receptors",Xenobiotics,"Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of maresins","RUNX1 regulates transcripti
on of genes involved in differentiation of keratinocytes","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Serotonin receptors","CYP2E1 reactions","ADORA2B mediated anti-inflammatory cytokines production
","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{tryptamine,61-54-1,61541,2-(1H-Indol-3-yl)ethanamine,2(1HIndol3yl)ethanamine,3-(2-aminoethyl)indole,3(2aminoethyl)indole,1H-Indole-3-ethanamine,1HIndole3ethanamine,2-(3-Indolyl)ethylamine,2(3Indolyl)
ethylamine,Indol-3-ethylamine,Indol3ethylamine,Tryptamin,2-(Indol-3-yl)ethylamine,2(Indol3yl)ethylamine,"Indole, 3-(2-aminoethyl)-","Indole, 3(2aminoethyl)",2-(1H-Indol-3-Yl)Ethan-1-Amine,2(1HIndol3Yl
)Ethan1Amine,3-Indoleethyla,3Indoleethyla,T0647,T4876,1503922,Tryptamine,Tryptophol,TRYPTAMINE}

> <pdid>
PD000807

> <targets>
{}

> <classes>
{psychotropic}

> <pubchem_cids>
{1150}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 20 23  0  0  1  0            999 V2000
   -0.6010    4.3285    0.0000 C   0  0
    0.1500    3.0300    0.0000 C   0  0  2  0  0  0
    1.8400    3.0300    0.0000 C   0  0
    2.6900    1.5700    0.0000 C   0  0
    1.8400    0.1000    0.0000 C   0  0  1  0  0  0
    2.6900   -1.3600    0.0000 C   0  0  1  0  0  0
    4.1900   -1.3600    0.0000 C   0  0
    1.8400   -2.8200    0.0000 C   0  0
    2.5876   -4.1204    0.0000 O   0  0
    0.1500   -2.8200    0.0000 O   0  0
   -0.6900   -1.3600    0.0000 C   0  0  2  0  0  0
   -1.9100   -1.3600    0.0000 O   0  0
   -2.7600   -0.5000    0.0000 C   0  0  1  0  0  0
   -1.3725    0.0700    0.0000 C   0  0
   -2.7600    0.7100    0.0000 C   0  0
   -1.9100    1.5700    0.0000 C   0  0
   -0.6900    1.5700    0.0000 C   0  0  2  0  0  0
    0.1500    0.1000    0.0000 C   0  0  1  0  0  0
   -1.1700    0.6900    0.0000 O   0  0
   -2.1000    0.1500    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  0
  8 10  1  0
 11 10  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 17 16  1  1
 17  2  1  0
 17 18  1  0
 18  5  1  0
 18 11  1  0
 18 19  1  6
 19 20  1  0
 20 13  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23731

> <plate>
PLATE 004

> <well>
E4

> <supplier_cmpd_name>
Dihydroartemisinin

> <ctcr_id>
6751

> <supplier_cmpd_id>
T0607

> <smiles>
C[C@@H]1CC[C@H]2[C@@H](C)C(O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4

> <pd_targets>
{LMNA,TP53,ALDH1A1,HTT,CYP3A4,SERCA}

> <pathway_gtopdb>
{"Other nuclear protein","Transcription factor",Enzyme,"Unclassified protein",Oxidoreductase,"Cytochrome P450","Cytochrome P450 family 3","Cytochrome P450 family 3A","Cytochrome P450 3A4"}

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

> <pathway_reactome>
{"Cell Cycle",Metabolism,"Gene expression (Transcription)",Mitotic,"Cell Cycle Checkpoints","Biological oxidations","RNA Polymerase II Transcription","Metabolism of lipids","M Phase","G1/S DNA Damage 
Checkpoints","Phase I - Functionalization of compounds","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","Mitotic Metaphase and Anaphase","p53-Dependent G1/S
 DNA damage checkpoint","Ethanol oxidation","Transcriptional Regulation by MECP2","Biosynthesis of DHA-derived SPMs","Mitotic Anaphase","p53-Dependent G1 DNA Damage Response","Regulation of MECP2 expr
ession and activity","Biosynthesis of maresins","Nuclear Envelope (NE) Reassembly","Stabilization of p53","Biosynthesis of maresin-like SPMs","Initiation of Nuclear Envelope (NE) Reformation","Autodeg
radation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
{}

> <broad_moa>
{"antimalarial agent"}

> <synonyms>
{Artenimol,Dihydroartemisinin,CHEBI:207229,Cotecxin,CHEMBL25164,Dihydroqinghaosu,beta-Dihydroartemisinin,betaDihydroartemisinin,"Dihydroartemisinin (mixture of |A and |A isomers)",131175-87-6,13117587
6,"dihydroartemisinin group","dihydroartemisinin derivatives",SCHEMBL60968,BDBM,1504143,ARTENIMOL}

> <pdid>
PD001263

> <targets>
{Apoptosis,Autophagy,NF-ºB,Parasite}

> <classes>
{antimalarial,antiinflammatory,Anti-infection,Apoptosis,Autophagy,NF-ºB}

> <pubchem_cids>
{6918483}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8934   -5.2570    0.0000 C   0  0
   -5.1924   -6.0071    0.0000 C   0  0
   -6.4914   -5.2571    0.0000 C   0  0
   -7.7905   -6.0071    0.0000 O   0  0
   -6.4915   -3.7571    0.0000 C   0  0
   -7.7905   -3.0071    0.0000 O   0  0
   -5.1925   -3.0071    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17 10  1  0
  7 18  2  0
 18  2  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23732

> <plate>
PLATE 004

> <well>
E5

> <supplier_cmpd_name>
Piceatannol

> <ctcr_id>
7259

> <supplier_cmpd_id>
T0610

> <smiles>
Oc1cc(O)cc(\C=C\c2ccc(O)c(O)c2)c1

> <pd_targets>
{THRB,PMP22,CDPK,LCK,MYLK,SMN1,L3MBTL1,NPC1,KDM4E,SYK,LMNA,TDP1,MAPT,BLM,DYRK1A,ALOX12,HPGD,POLB,ALDH1A1,FFP,KMT2A,MEN1,GMNN,TGR,ALD,STK33,GFER,ALOX5,MTOR,GLO1,MARK4,PRKCQ,DYRK1B,CSNK1A1,ALK,RET,MAP4K
4,LRRK2,CLK2,CAMK2A,STK3,ROCK2,SGK2,ROS1,PTK2,PRKX,GRK5,TAOK1,GSK3A,SIK2,TYRO3,HCK,CAMKK2,JAK3,PIM1,ROCK1,PRKACA,CAMK1D,MAPK10,JAK2,TNK2,FGFR1,MELK,PDGFRA,TBK1,LTK,MARK3,ACVR1,BTK,CDK8,IKBKE,MAP3K10,R
PS6KA3,GSK3B,FLT1,CASP6}

> <pathway_gtopdb>
{"Transcription factor","Unclassified protein",Enzyme,"Epigenetic regulator",Transporter,"Other nuclear protein","Other cytosolic protein","Nuclear receptor",Kinase,Reader,Eraser,Hydrolase,Oxidoreduct
ase,Transferase,Lyase,"Nuclear hormone receptor subfamily 1","Protein Kinase","Methyl-lysine/arginine binding protein","Lysine demethylase",Bromodomain,"Nuclear hormone receptor subfamily 1 group A","
CAMK protein kinase group","TK protein kinase group","Tudor domain","MBT domain","Jumonji domain-containing","CMGC protein kinase group","Atypical protein kinase group","Nuclear hormone receptor subfa
mily 1 group A member 2","CAMK protein kinase CAMK1 family","Tyrosine protein kinase Src family","CAMK protein kinase MLCK family","Tyrosine protein kinase Syk family","CMGC protein kinase DYRK family
","CAMK protein kinase unique family","Atypical protein kinase PIKK family","CMGC protein kinase Dyrk1 subfamily","Atypical protein kinase FRAP subfamily",Protease,"Cysteine protease","AGC protein kin
ase group","CK1 protein kinase group","TKL protein kinase group","STE protein kinase group","Other protein kinase group","Cysteine protease CD clan","AGC protein kinase PKC family","CK1 protein kinase
 CK1 family","TKL protein kinase STKR family","Tyrosine protein kinase Ret family","STE protein kinase STE20 family","TKL protein kinase LRRK family","CMGC protein kinase CLK family","CAMK protein kin
ase CAMK2 family","AGC protein kinase DMPK family","AGC protein kinase SGK family","Tyrosine protein kinase Sev family","Tyrosine protein kinase Fak family","AGC protein kinase PKA family","AGC protei
n kinase GRK family","CMGC protein kinase GSK family","Tyrosine protein kinase Axl family","Other protein kinase CAMKK family","Tyrosine protein kinase JakA family","CAMK protein kinase PIM family","C
MGC protein kinase MAPK family","Tyrosine protein kinase Ack family","Tyrosine protein kinase FGFR family","Tyrosine protein kinase PDGFR family","Other protein kinase IKK family","Tyrosine protein ki
nase Alk family","Tyrosine protein kinase Tec family","CMGC protein kinase CDK family","TKL protein kinase MLK family","AGC protein kinase RSK family","Tyrosine protein kinase VEGFR family","Cysteine 
protease C14 family","CAMK protein kinase MARK subfamily","AGC protein kinase PKC delta subfamily","TKL protein kinase STKR Type 1 subfamily","STE protein kinase MSN subfamily","STE protein kinase MST
 subfamily","AGC protein kinase ROCK subfamily","AGC protein kinase GRK subfamily","STE protein kinase TAO subfamily","CAMK protein kinase QIK subfamily","Other protein kinase Meta subfamily","CMGC pr
otein kinase JNK subfamily","CAMK protein kinase MELK subfamily","TKL protein kinase STKR1","CMGC protein kinase CDK8 subfamily","TKL protein kinase MLK subfamily","AGC protein kinase RSK subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Nuclear hormone receptors","Catalytic receptors","Kinases (EC 2.7.x.x)","SLC superfamily of solute carriers","Chromatin modifying enzymes","Eicosanoid turnover","1A. T
hyroid hormone receptors","Receptor kinases","CAMK: Calcium/calmodulin-dependent protein kinases","SLC65 NPC-type cholesterol transporters","1.14.11.- Histone demethylases","CMGC: Containing CDK",MAPK
,GSK3,"CLK families",Lipoxygenases,"Prostaglandin synthases",Atypical,"TK: Tyrosine kinase","Myosin Light Chain Kinase (MLCK) family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (D
YRK) family","CAMK-unique family","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Non-receptor tyrosine kinases (nRTKs)","Dyrk1 subfamily","FRAP subfamily","Src family","Syk family","
Peptidases and proteinases","AGC: Containing PKA",PKG,"PKC families","CK1: Casein kinase 1","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CD: Cysteine (C) Peptidases","CAMK-lik
e (CAMKL) family","Protein kinase C (PKC) family","Casein kinase 1 (CK1) family","STE20 family","TKL: Tyrosine kinase-like","CLK family","CAMK2 family","DMPK family","SGK family","Protein kinase A (PK
A) family","G protein-coupled receptor kinases (GRKs)","Glycogen synthase kinase (GSK) family","Other protein kinases","PIM family","CAMK1 family","Mitogen-activated protein kinases (MAP kinases)","Cy
clin-dependent kinase (CDK) family","RSK family","C14: Caspase","MARK subfamily","Delta subfamily","Receptor tyrosine kinases (RTKs)","MSN subfamily","Leucine-rich repeat kinase (LRRK) family","MST su
bfamily","Rho kinase","GRK4 subfamily","TAO subfamily","GSK subfamily","QIK subfamily","CAMKK family","JNK subfamily","MELK subfamily","IKK family","Receptor serine/threonine kinase (RSTK) family","CD
K8 subfamily","Mixed Lineage Kinase (MLK) family","RSK subfamily","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Type XIV RTKs: RET","Type XVII RTKs: ROS receptors","Fak family","Ty
pe XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Meta subfamily","Janus kinase (JakA) family","Ack family","Type V RTKs: FGF (fibroblast growth factor) receptor family","Type III RTKs: PDG
FR",CSFR,Kit,"FLT3 receptor family","Type I receptor serine/threonine kinases","Tec family","MLK subfamily","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family"}

> <pathway_reactome>
{"Metabolism of proteins","Developmental Biology",Disease,"Signal Transduction","Metabolism of RNA","Gene expression (Transcription)","Transport of small molecules","Cell Cycle","DNA Repair","Neuronal
 System",Metabolism,"Protein localization","Post-translational protein modification","Nervous system development","Infectious disease","Signaling by Rho GTPases","Metabolism of non-coding RNA","RNA Po
lymerase II Transcription","Plasma lipoprotein assembly",remodeling,"and clearance",Mitotic,"DNA Double-Strand Break Repair","Transmission across Chemical Synapses","Metabolism of lipids","Base Excisi
on Repair","Biological oxidations","Mitochondrial protein import","The citric acid (TCA) cycle and respiratory electron transport",SUMOylation,"EGR2 and SOX10-mediated initiation of Schwann cell myeli
nation","HIV Infection","RHO GTPase Effectors","snRNP Assembly","Generic Transcription Pathway","Plasma lipoprotein clearance","Leishmania infection","M Phase","Nonhomologous End-Joining (NHEJ)","Neur
otransmitter receptors and postsynaptic signal transmission","Homology Directed Repair","Mitotic G1 phase and G1/S transition","Biosynthesis of specialized proresolving mediators (SPMs)","Resolution o
f Abasic Sites (AP sites)","Phase I - Functionalization of compounds","Pyruvate metabolism and Citric Acid (TCA) cycle","SUMO E3 ligases SUMOylate target proteins","Host Interactions of HIV factors","
RHO GTPases activate PAKs","Transcriptional Regulation by TP53","LDL clearance","Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynapti
c events","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","G0 and Early G1","Biosynthesis of DPA-derived SPMs","Biosynthesis of DHA-derived SPMs","Resolution of AP sites 
via the multiple-nucleotide patch replacement pathway","Ethanol oxidation","G1/S Transition","Pyruvate metabolism","SUMOylation of intracellular receptors","The role of Nef in HIV-1 replication and di
sease pathogenesis","Regulation of TP53 Activity","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","Post NMDA receptor activation events","HDR through Homologous
 Recombination (HRR)","Biosynthesis of DPAn-3 SPMs","Biosynthesis of D-series resolvins","PCNA-Dependent Long Patch Base Excision Repair","Activation of the pre-replicative complex","Nef-mediates down
 modulation of cell surface receptors by recruiting them to clathrin adapters","Regulation of TP53 Activity through Methylation","FCGR3A-mediated IL10 synthesis","Nuclear Envelope (NE) Reassembly","Ac
tivation of AMPK downstream of NMDARs","Homologous DNA Pairing and Strand Exchange","Biosynthesis of DPAn-3-derived maresins","Biosynthesis of DPAn-3-derived 13-series resolvins","Regulation of TP53 E
xpression and Degradation","Nef Mediated CD4 Down-regulation","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange","Regulation of TP53 De
gradation","Organelle biogenesis and maintenance","Cellular responses to external stimuli","Immune System","Cilium Assembly","Signaling by GPCR","Diseases of signal transduction by growth factor recep
tors and second messengers","Cellular responses to stress","Signaling by Non-Receptor Tyrosine Kinases","Signaling by Hippo","Ion channel transport","Cytokine Signaling in Immune system","Innate Immun
e System","Signaling by Receptor Tyrosine Kinases","Anchoring of the basal body to the plasma membrane","GPCR downstream signalling","Signaling by WNT in cancer","Axon guidance","Cellular Senescence",
"Signaling by PTK6","Stimuli-sensing channels","SARS-CoV Infections","Signaling by Interleukins","FLT3 signaling in disease","Mitotic G2-G2/M phases","Toll-like Receptor Cascades","Signaling by FGFR i
n disease","Signaling by PDGFR in disease","Oncogenic MAPK signaling","Signaling by NOTCH1 in Cancer","Signaling by VEGF","G alpha (i) signalling events","Signaling by AMER1 mutants","RET signaling","
Oxidative Stress Induced Senescence","PTK6 promotes HIF1A stabilization","Semaphorin interactions","Parasite infection","G alpha (q) signalling events","SARS-CoV-1 Infection","Interleukin-2 family sig
naling","Signaling by FLT3 ITD and TKD mutants","G2/M Transition","Toll Like Receptor 5 (TLR5) Cascade","G1 Phase","Signaling by FGFR1 in disease","Drug resistance of PDGFR mutants","Toll Like Recepto
r 4 (TLR4) Cascade","Signaling by RAS mutants","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","VEGF ligand-receptor interactions","Visual phototransduction","Truncations of AMER1 destabilize t
he destruction complex","Sema4D in semaphorin signaling","Leishmania phagocytosis","SARS-CoV-1 Genome Replication and Transcription","Interleukin-15 signaling","STAT5 activation downstream of FLT3 ITD
 mutants","Centrosome maturation","MyD88 cascade initiated on plasma membrane","Cyclin D associated events in G1","FGFR1 mutant receptor activation","Imatinib-resistant PDGFR mutants","MyD88-independe
nt TLR4 cascade","Signaling downstream of RAS mutants","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","VEGF binds to VEGFR leading to receptor dimerization","TP53 Regulates Transcription of
 Cell Death Genes","The phototransduction cascade","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Sema4D induced cell migration and growth-cone collapse","FCGR3A-m
ediated phagocytosis","ADORA2B mediated anti-inflammatory cytokines production","Separation of Sister Chromatids","Replication of the SARS-CoV-1 genome","Nef and signal transduction","Loss of proteins
 required for interphase microtubule organization from the centrosome","MAP kinase activation","Signaling by activated point mutants of FGFR1","TRIF(TICAM1)-mediated TLR4 signaling","TP53 Regulates Tr
anscription of Caspase Activators and Caspases",Inactivation,"recovery and regulation of the phototransduction cascade","Ras activation upon Ca2+ influx through NMDA receptor","Loss of Nlp from mitoti
c centrosomes","MAPK targets/ Nuclear events mediated by MAP kinases","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon","Activation of the AP-1 family of transcription factors","CREB phosphorylat
ion"}

> <broad_targets>
{ATP5A1,ATP5B,ATP5C1,IRF3}

> <broad_moa>
{"SYK inhibitor"}

> <synonyms>
{piceatannol,10083-24-6,10083246,3-Hydroxyresveratol,3Hydroxyresveratol,"3,5,3',4'-Tetrahydroxystilbene","3,5,3',4'Tetrahydroxystilbene","(E)-4-(3,5-dihydroxystyryl)benzene-1,2-diol","(E)4(3,5dihydrox
ystyryl)benzene1,2diol","3,3',4'5-Tetrahydroxystilbene","3,3',4'5Tetrahydroxystilbene","4-((E)-2-(3,5-dihydroxyphenyl)ethenyl)benzene-1,2-diol","4((E)2(3,5dihydroxyphenyl)ethenyl)benzene1,2diol","3,3'
,4,5'-Tetrahydroxystilbene","3,3',4,5'Tetrahydroxystilbene",EI-271,S3026,Piceatannol}

> <pdid>
PD002653

> <targets>
{Syk,Others}

> <classes>
{}

> <pubchem_cids>
{667639}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 15 15  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8983   -0.7459    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3032   -3.7490    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3032    3.7490    0.0000 O   0  0
    1.2946    3.7531    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10  3  1  0
 10 11  1  0
 11 12  1  0
  5 13  1  0
 13 14  2  0
 13 15  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23733

> <plate>
PLATE 004

> <well>
E6

> <supplier_cmpd_name>
Gallic acid trimethyl ether

> <ctcr_id>
12382

> <supplier_cmpd_id>
T0632

> <smiles>
COc1cc(cc(OC)c1OC)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"3,4,5-TRIMETHOXYBENZOIC ACID","3,4,5TRIMETHOXYBENZOIC ACID",118-41-2,118412,"Eudesmic acid","Gallic acid trimethyl ether","Trimethylgallic acid","Benzoic acid, 3,4,5-trimethoxy-","Benzoic acid, 3,4,
5trimethoxy","Tri-O-methylgallic acid","TriOmethylgallic acid","Veratric acid, 5-methoxy-","Veratric acid, 5methoxy",UNII-V5C9H0SC9F,UNIIV5C9H0SC9F,3,4,5-trime,5trime,T0632}

> <pdid>
PD055430

> <targets>
{Antioxidant}

> <classes>
{oxidation-reduction}

> <pubchem_cids>
{8357}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 12 13  0  0  0  0            999 V2000
    5.1065    0.0000    0.0000 O   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12  4  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23734

> <plate>
PLATE 004

> <well>
E7

> <supplier_cmpd_name>
Uric Acid

> <ctcr_id>
12809

> <supplier_cmpd_id>
T0626

> <smiles>
O=c1[nH]c2c([nH]1)c(=O)[nH]c(=O)[nH]2

> <pd_targets>
{GDA}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{Metabolism,"Metabolism of nucleotides","Nucleobase catabolism","Purine catabolism"}

> <broad_targets>
{PYGL}

> <broad_moa>
{}

> <synonyms>
{"uric acid",69-93-2,69932,urate,"2,6,8-trioxypurine","2,6,8trioxypurine","Lithic acid","2,6,8-trihydroxypurine","2,6,8trihydroxypurine","2,6,8-Trioxopurine","2,6,8Trioxopurine","7,9-Dihydro-1H-purine
-2,6,8(3H)-trione","7,9Dihydro1Hpurine2,6,8(3H)trione",8-hydroxyxanthine,8hydroxyxanthine,"1H-Purine-2,6,8(3H)-trione, 7,9-dihydro-","1HPurine2,6,8(3H)trione, 7,9dihydro","1H-Purine-2,6,8-triol","1HPu
rine2,6,8triol",Purine-2,Purine2,T0626,"Uric Acid"}

> <pdid>
PD008492

> <targets>
{Glycogen phosphorylase,Endogenous Metabolite,Reactive Oxygen Species}

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

> <pubchem_cids>
{1175}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 13 14  0  0  0  0            999 V2000
   -0.6923   -4.0811    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13  2  1  0
 13  5  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23735

> <plate>
PLATE 004

> <well>
E8

> <supplier_cmpd_name>
Theobromine

> <ctcr_id>
6012

> <supplier_cmpd_id>
T0625

> <smiles>
Cn1cnc2N(C)C(=O)NC(=O)c12

> <pd_targets>
{PMP22,CYP3A4,CHRM1,ADORA1,ADORA2A,PDE4B}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,"Membrane receptor","Cytochrome P450","Family A G protein-coupled receptor",Phosphodiesterase,"Cytochrome P450 family 3","Small molecule receptor (family A GPCR)","Phosp
hodiesterase 4","Cytochrome P450 family 3A","Monoamine receptor","Nucleotide-like receptor (family A GPCR)","Phosphodiesterase 4B","Cytochrome P450 3A4","Acetylcholine receptor","Adenosine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","Cyclic nucleotide turnover/signalling","CYP3 family","Acetylcholine receptors (muscarinic)","Adenosine receptors",Phosphodiesterases
,3',"5'-cyclic nucleotide (PDEs)"}

> <pathway_reactome>
{"Developmental Biology",Metabolism,"Signal Transduction",Disease,"Nervous system development","Metabolism of lipids","Signaling by GPCR","Infectious disease","EGR2 and SOX10-mediated initiation of Sc
hwann cell myelination","Biosynthesis of specialized proresolving mediators (SPMs)","GPCR ligand binding","Leishmania infection","GPCR downstream signalling","Biosynthesis of DHA-derived SPMs","Class 
A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","G alpha (i) signalling events","Biosynthesis of maresins","Amine ligand-binding receptors","Nucleotide-like (purinergic) rece
ptors","Anti-inflammatory response favouring Leishmania parasite infection","Opioid Signalling","Biosynthesis of maresin-like SPMs","Muscarinic acetylcholine receptors","Adenosine P1 receptors","ADORA
2B mediated anti-inflammatory cytokines production","DARPP-32 events"}

> <broad_targets>
{ADORA1,ADORA2A,PDE4B}

> <broad_moa>
{"phosphodiesterase inhibitor"}

> <synonyms>
{theobromine,83-67-0,83670,"3,7-Dimethylxanthine","3,7Dimethylxanthine",Diurobromine,Teobromin,Theosalvose,Theostene,Santheose,Thesodate,Thesal,"3,7-Dimethyl-3,7-dihydro-1H-purine-2,6-dione","3,7Dimet
hyl3,7dihydro1Hpurine2,6dione","3,7-dimethylpurine-2,6-dione","3,7dimethylpurine2,6dione",Theobromin,"Xanthine, 3,7-dimethyl-","Xanthine, 3,7dimethyl",3,7-Dihydro-,7Dihydro,T0625,1500649,Prestw-874,Th
eobromine,THEOBROMINE}

> <pdid>
PD001655

> <targets>
{Adenosine Receptor,Endogenous Metabolite}

> <classes>
{cardiotonic,diuretic,bronchodilator,GPCR/G Protein,Metabolic Enzyme/Protease}

> <pubchem_cids>
{5429}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 11 12  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10  6  2  0
 10 11  1  0
 11  2  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23736

> <plate>
PLATE 004

> <well>
E9

> <supplier_cmpd_name>
2,6-Dihydroxypurine

> <ctcr_id>
8015

> <supplier_cmpd_id>
T0665

> <smiles>
O=C1NC(=O)c2nc[nH]c2N1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{xanthine,69-89-6,69896,"69 89 6","2,6-Dihydroxypurine","2,6Dihydroxypurine","2,6 Dihydroxypurine",Isoxanthine,Xanthin,"2,6-dioxopurine","2,6dioxopurine","2,6 dioxopurine","1H-Purine-2,6(3H,7H)-dione"
,"1HPurine2,6(3H,7H)dione","1H Purine 2",6(3H,7H,NSC14664}

> <pdid>

> <targets>
{Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{1188}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 22 24  0  0  1  0            999 V2000
    6.4990   -5.2473    0.0000 C   0  0
    6.4987   -3.7473    0.0000 O   0  0
    5.1993   -2.9963    0.0000 C   0  0
    3.9014   -3.7484    0.0000 C   0  0
    2.6012   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.8967   -0.7484    0.0000 C   0  0
    5.1969   -1.4963    0.0000 C   0  0
    6.4947   -0.7442    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
 10  6  1  1
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 14  1  0
 21 22  1  0
 22 10  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23737

> <plate>
PLATE 004

> <well>
E10

> <supplier_cmpd_name>
Hesperetin

> <ctcr_id>
2860

> <supplier_cmpd_id>
T2565

> <smiles>
COc1ccc(cc1O)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2

> <pd_targets>
{CYP2C19,HIF1A,CYP2C9,DPP4,KDM1A,CYP3A4,CA4,CA12,ALDH1A1,CYP1A2,MAPK1,HSD17B10,GSK3B,CA7,CYP2D6,REP,CYP1A1,TSHR,ATM,CYP1B1,RAB9A,RORC,AMPC,NPC1,SOAT1,SOAT2,MTTP,MAPT,FTL,SMN1,HPGD}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Epigenetic regulator","Membrane receptor",Transporter,"Other cytosolic protein","Unclassified protein","Cytochrome P450",Protease,Eraser,Lyase,Oxidoreductase,Kinase,"Fa
mily A G protein-coupled receptor",Hydrolase,"Nuclear receptor",Transferase,Reader,"Cytochrome P450 family 2","Serine protease","Lysine demethylase","Cytochrome P450 family 3","Cytochrome P450 family 
1","Protein Kinase","Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","Methyl-lysine/arginine binding protein","Cytochrome P450 family 2C","Serine protease SC clan","Lysine-spe
cific demethylase","Cytochrome P450 family 3A","Cytochrome P450 family 1A","CMGC protein kinase group","Cytochrome P450 family 2D","Glycohormone receptor","Atypical protein kinase group","Cytochrome P
450 family 1B","Nuclear hormone receptor subfamily 1 group F","Tudor domain","Cytochrome P450 2C19","Cytochrome P450 2C9","Serine protease S9B subfamily","Cytochrome P450 3A4","Cytochrome P450 1A1","C
MGC protein kinase MAPK family","CMGC protein kinase GSK family","Cytochrome P450 2D6","Atypical protein kinase PIKK family","Cytochrome P450 1B1","Nuclear hormone receptor subfamily 1 group F member 
3","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,"Other protein targets",Receptors,Transporters,"Cytochrome P450","Peptidases and proteinases","Chromatin modifying enzymes","Carbonic anhydrases","Kinases (EC 2.7.x.x)","Anti-infective target
s","G protein-coupled receptors","Nuclear hormone receptors","SLC superfamily of solute carriers","Eicosanoid turnover","CYP2 family: drug metabolising subset","SC: Serine (S) Peptidases","1.14.11.- H
istone demethylases","CYP3 family","CYP1 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Viral protein targets","Glycoprotein hormone receptors",Atypical,"1F. Retinoic acid-related orphans","
SLC65 NPC-type cholesterol transporters","Prostaglandin synthases","S9: Prolyl oligopeptidase","Mitogen-activated protein kinases (MAP kinases)","Glycogen synthase kinase (GSK) family","Coronavirus (C
oV) proteins","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","ERK subfamily","GSK subfamily","Other PIKK family kinases"}

> <pathway_reactome>
{Metabolism,"Cellular responses to external stimuli","Metabolism of proteins","Signal Transduction","Transport of small molecules","Immune System",Disease,"Cell Cycle","Gene expression (Transcription)
","Neuronal System","Vesicle-mediated transport","Metabolism of RNA","Biological oxidations","Cellular responses to stress","Peptide hormone metabolism","Intracellular signaling by second messengers",
"Metabolism of lipids","O2/CO2 exchange in erythrocytes","Reversible hydration of carbon dioxide","Innate Immune System","Metabolism of amino acids and derivatives","Infectious disease","Cell Cycle Ch
eckpoints","Signaling by Rho GTPases","RNA Polymerase II Transcription","Plasma lipoprotein assembly",remodeling,"and clearance","Transmission across Chemical Synapses","Membrane Trafficking","Metabol
ism of non-coding RNA","Phase I - Functionalization of compounds","Cellular response to hypoxia","Incretin synthesis",secretion,"and inactivation","PIP3 activates AKT signaling","Biosynthesis of speci
alized proresolving mediators (SPMs)","Erythrocytes take up carbon dioxide and release oxygen","Toll-like Receptor Cascades","Branched-chain amino acid catabolism","SARS-CoV Infections","Leishmania in
fection","G1/S DNA Damage Checkpoints","Rho GTPase cycle","Generic Transcription Pathway","Plasma lipoprotein clearance","Neurotransmitter receptors and postsynaptic signal transmission","trans-Golgi 
Network Vesicle Budding","snRNP Assembly","Cytochrome P450 - arranged by substrate type","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha",Synthesis,"and inactivation of Gluca
gon-like Peptide-1 (GLP-1)","PTEN Regulation","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Toll Like Receptor 5 (TLR5) Cascade","SARS-CoV-1 Infection","Leishmania parasite growth and surviv
al","p53-Dependent G1/S DNA damage checkpoint","RHOBTB GTPase Cycle","Transcriptional regulation by RUNX3","LDL clearance","Chylomicron assembly","Activation of NMDA receptors and postsynaptic events"
,"Golgi Associated Vesicle Biogenesis",Xenobiotics,"Regulation of PTEN gene transcription","Biosynthesis of maresins","MyD88 cascade initiated on plasma membrane","SARS-CoV-1 Genome Replication and Tr
anscription","Anti-inflammatory response favouring Leishmania parasite infection","p53-Dependent G1 DNA Damage Response","Endogenous sterols","RHOBTB3 ATPase cycle","RUNX3 Regulates Immune Response an
d Cell Migration","Post NMDA receptor activation events","Biosynthesis of D-series resolvins","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkyl
ated by CYP1A2","MAP kinase activation","Replication of the SARS-CoV-1 genome","ADORA2B mediated anti-inflammatory cytokines production","Stabilization of p53","Activation of AMPK downstream of NMDARs
","MAPK targets/ Nuclear events mediated by MAP kinases","Autodegradation of the E3 ubiquitin ligase COP1","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{DGAT1,MTTP,SOAT1,SOAT2}

> <broad_moa>
{"ACAT inhibitor"}

> <synonyms>
{Hesperitin,520-33-2,520332,"3',5,7-Trihydroxy-4'-methoxyflavanone","3',5,7Trihydroxy4'methoxyflavanone",(-)-hesperetin,()hesperetin,YSO2,"Cyanidanon 4'-methyl ether 1626","Cyanidanon 4'methyl ether 1
626","(S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chroman-4-one","(S)5,7dihydroxy2(3hydroxy4methoxyphenyl)chroman4one","NSC 57654",Prestwick_908,Prestwick908,Prestwick-908,"Prestwick 908",UNII-Q9Q3
D557F1,UNIIQ9Q3D557F1,5,7,3'-Trihydroxy-,3'Trihydroxy,T2565,S2308,310012,Hesperetin,HESPERETIN}

> <pdid>
PD001966

> <targets>
{"Histamine Receptor"}

> <classes>
{TGF-beta/Smad}

> <pubchem_cids>
{72281}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 33 37  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0  2  0  0  0
   -4.7631   -0.2500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 C   0  0  1  0  0  0
   -5.1961   -4.5000    0.0000 C   0  0
   -6.4952   -5.2500    0.0000 C   0  0
   -7.7942   -6.0000    0.0000 C   0  0
   -9.0933   -5.2500    0.0000 C   0  0  2  0  0  0
  -10.3923   -6.0000    0.0000 O   0  0
   -9.0933   -3.7500    0.0000 C   0  0
   -9.0579   -2.2505    0.0000 C   0  0
  -10.3743   -4.5303    0.0000 C   0  0
   -7.7942   -3.0000    0.0000 C   0  0
   -7.7942   -1.5000    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0  1  0  0  0
   -5.1962   -0.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3032    3.7490    0.0000 O   0  0
    1.2946    3.7531    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 14  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26  8  1  0
 26 13  1  0
 26 27  1  6
 10 28  1  0
 28  5  1  0
 28 29  1  0
 29  2  1  0
 29 30  1  6
  4 31  1  6
 31 32  2  0
 31 33  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23738

> <plate>
PLATE 004

> <well>
E11

> <supplier_cmpd_name>
Ursolic acid

> <ctcr_id>
7503

> <supplier_cmpd_id>
T0722

> <smiles>
C[C@@H]1C[C@H](C2CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]34C)C2[C@H]1C)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Ursolic acid (Malol)",SCHEMBL1699371,s2370,AKOS022168209,CCG-269305,CCG269305,"CCG 269305",NCGC00386159-01,NCGC0038615901,"NCGC00386159 01",AS-13246,AS13246,"AS 13246",H719,S2370,"Ursolic Acid"}

> <pdid>
PD021643

> <targets>
{Others,Autophagy,Endogenous Metabolite}

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

> <pubchem_cids>
{49867942}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -6.4971   -0.7525    0.0000 C   0  0
   -7.7950   -1.5046    0.0000 C   0  0
   -7.7926   -3.0046    0.0000 C   0  0
   -9.0904   -3.7567    0.0000 O   0  0
   -6.4923   -3.7525    0.0000 C   0  0
   -6.4900   -5.2525    0.0000 O   0  0
   -5.1945   -3.0005    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12  6  1  0
 12 13  2  0
 13  2  1  0
 10 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 21 14  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23739

> <plate>
PLATE 004

> <well>
F2

> <supplier_cmpd_name>
Luteolin

> <ctcr_id>
5413

> <supplier_cmpd_id>
T1027

> <smiles>
Oc1cc(O)c2C(=O)C=C(Oc2c1)c3ccc(O)c(O)c3

> <pd_targets>
{AKR1B1,NA,ACHE,TOP1,CYP1A1,LMNA,MAPT,HIF1A,ADORA1,MMP12,FLT3,MAPK14,LCK,XDH,CDK2,CD38,FASN,ELANE,REP,CYP3A4,UREA,UREB,TTR,IP6K2,BLM,POLB,SMN1,PARP1,CA7,FABZ,FABI,GLO1,CYP1B1,RECQL,RORC,ALOX12,DPP3,GS
K3A,GSK3B,CYP1A2,KDM4E,THRB,LOX1.1,AURKB,PRSS1,NANH,MMP2,TNKS,DPP4,ALOX15,GPR35,MMP3,MMP9,TNKS2,PBRM1,CSNK2A2,CSNK2B,LEF,GAA,APP,CA12,POL,AMY1A,KMT2A,MEN1,GALK1,HSD17B10,ALDH1A1,MEX-5,PIM1,CA3,CA4,DAP
K1,MAOA,NKX2-5,MMP13,SYK,ALOX5,CDK5,CDK5R1,CCNB1,CCNB2,CCNB3,CDK1,PSIP1,DXR,CA2,HPGD,POS-1,CSNK2A1,CSNK2A3,FABG,LAP3,MAOB,TSHR,CA1,GLA,CYP2D6,CYP2C9,ARG1,IPMK,CYP2C19,FFP,MAPK10,PTGS2,AKR1B10,NOX4,ABC
B1,PPARG,PSMB5,GATA4,SLC6A3,NS3,ABCG2}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Other cytosolic protein","Transcription factor","Membrane receptor","Secreted protein","Epigenetic regulator","Unclassified protein",Transporter,Oxidoreductase,Hydrola
se,Isomerase,"Cytochrome P450","Family A G protein-coupled receptor",Protease,Kinase,Transferase,Reader,Lyase,"Nuclear receptor",Eraser,"Primary active transporter","Electrochemical transporter","Cyto
chrome P450 family 1","Small molecule receptor (family A GPCR)","Metallo protease","Protein Kinase","Serine protease","Cytochrome P450 family 3","Methyl-lysine/arginine binding protein","Nuclear hormo
ne receptor subfamily 1","Lysine demethylase",Bromodomain,"Cysteine protease","Peptide receptor (family A GPCR)","Cytochrome P450 family 2","ATP-binding cassette","Threonine protease","SLC superfamily
 of solute carriers","Cytochrome P450 family 1A","Nucleotide-like receptor (family A GPCR)","Metallo protease MAM clan","TK protein kinase group","CMGC protein kinase group","Serine protease PA clan",
"Cytochrome P450 family 3A","Tudor domain","Cytochrome P450 family 1B","Nuclear hormone receptor subfamily 1 group F","Metallo protease MAE clan","Jumonji domain-containing","Nuclear hormone receptor 
subfamily 1 group A","Other protein kinase group","Serine protease SC clan","Carboxylic acid receptor","CAMK protein kinase group","Cysteine protease CA clan","Metallo protease MF clan","Glycohormone 
receptor","Cytochrome P450 family 2D","Cytochrome P450 family 2C","ABCB subfamily","Nuclear hormone receptor subfamily 1 group C","Threonine protease PBT clan","SLC06 neurotransmitter transporter fami
ly","ABCG subfamily","Cytochrome P450 1A1","Adenosine receptor","Metallo protease M10A subfamily","Tyrosine protein kinase PDGFR family","CMGC protein kinase MAPK family","Tyrosine protein kinase Src 
family","CMGC protein kinase CDK family","Serine protease S1A subfamily","Cytochrome P450 3A4","Cytochrome P450 1B1","Nuclear hormone receptor subfamily 1 group F member 3","Metallo protease M49 famil
y","CMGC protein kinase GSK family","Nuclear hormone receptor subfamily 1 group A member 2","Metallo protease M1 family","Other protein kinase AUR family","Serine protease S9B subfamily","Kynurenic ac
id receptor","Other protein kinase CK2 family","Metallo protease M34 family","CAMK protein kinase PIM family","CAMK protein kinase DAPK family","Tyrosine protein kinase Syk family","Cysteine protease 
C1A family","Metallo protease M17 family","Cytochrome P450 2D6","Cytochrome P450 2C9","Cytochrome P450 2C19","Nuclear hormone receptor subfamily 1 group C member 3","Threonine protease T1A subfamily",
"CMGC protein kinase p38 subfamily","CMGC protein kinase CDC2 subfamily","CMGC protein kinase JNK subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets",Transporters,"1.-.-.- Oxidoreductases","Acetylcholine turnover","DNA topoisomerases","Cytochrome P450","G protein-coupled receptors","Peptidases and proteina
ses","Catalytic receptors","Kinases (EC 2.7.x.x)","Abscisic acid receptor complex","2.3.1.-  Acyltransferases","Anti-infective targets",Transthyretin,"Poly ADP-ribose polymerases","Carbonic anhydrases
","Nuclear hormone receptors","Eicosanoid turnover","Chromatin modifying enzymes","Bromodomain-containing proteins","3.2.1.- Glycosidases","Catecholamine turnover","L-Arginine turnover","NADPH oxidase
s","ATP-binding cassette transporter family","SLC superfamily of solute carriers","CYP1 family","Adenosine receptors","MA: Metallo (M) Peptidases","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"
CLK families","PA: Serine (S) Peptidases","Viral protein targets","CYP3 family","1F. Retinoic acid-related orphans",Lipoxygenases,"1.14.11.- Histone demethylases","1A. Thyroid hormone receptors","SC: 
Serine (S) Peptidases","Orphan and other 7TM receptors","Non-enzymatic BRD containing proteins","CAMK: Calcium/calmodulin-dependent protein kinases","Prostaglandin synthases","MF: Metallo (M) Peptidas
es","Glycoprotein hormone receptors","CYP2 family: drug metabolising subset",Arginase,Cyclooxygenase,"ABCB subfamily","1C. Peroxisome proliferator-activated receptors","PB: Threonine (T) Peptidases","
SLC6 neurotransmitter transporter family","ABCG subfamily","M10: Matrix metallopeptidase","TK: Tyrosine kinase","Mitogen-activated protein kinases (MAP kinases)","Cyclin-dependent kinase (CDK) family"
,"S1: Chymotrypsin","Coronavirus (CoV) proteins","M49: Dipeptidyl-peptidase III","Other protein kinases","S9: Prolyl oligopeptidase","Class A Orphans","Glycogen synthase kinase (GSK) family","PIM fami
ly","Death-associated kinase (DAPK) family","M17: Leucyl aminopeptidase","T1: Proteasome","Monoamine transporter subfamily","Receptor tyrosine kinases (RTKs)","p38 subfamily","Non-receptor tyrosine ki
nases (nRTKs)","CDK1 subfamily","Aurora kinase (Aur) family","GSK subfamily","JNK subfamily","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Src family","Syk family"}

> <pathway_reactome>
{Metabolism,"Metabolism of proteins","Cell Cycle","Neuronal System","Cellular responses to external stimuli","Signal Transduction","Extracellular matrix organization","Immune System",Disease,"Gene exp
ression (Transcription)","DNA Repair","Metabolism of RNA","Developmental Biology","Transport of small molecules","Programmed Cell Death","Metabolism of lipids","Post-translational protein modification
","Biological oxidations",Mitotic,"Transmission across Chemical Synapses","Cellular responses to stress","Signaling by GPCR","Degradation of the extracellular matrix","Signaling by Receptor Tyrosine K
inases","Innate Immune System","Infectious disease","Metabolism of nucleotides","RNA Polymerase II Transcription","Metabolism of vitamins and cofactors","Cytokine Signaling in Immune system","DNA Doub
le-Strand Break Repair","Base Excision Repair","Metabolism of non-coding RNA","Reversible hydration of carbon dioxide","The citric acid (TCA) cycle and respiratory electron transport","Nervous system 
development","Intracellular signaling by second messengers","Peptide hormone metabolism","Diseases of metabolism","Metabolism of amino acids and derivatives","Diseases of signal transduction by growth
 factor receptors and second messengers","O2/CO2 exchange in erythrocytes",Apoptosis,"Inositol phosphate metabolism","Abacavir transport and metabolism","Disorders of transmembrane transporters","Meta
bolism of steroids","Phospholipid metabolism",SUMOylation,"Phase I - Functionalization of compounds","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Cellular response to h
ypoxia","GPCR ligand binding","Collagen degradation","Signaling by Insulin receptor","Toll-like Receptor Cascades","HIV Infection","Nucleobase catabolism","Generic Transcription Pathway","Metabolism o
f water-soluble vitamins and cofactors","Complement cascade","SARS-CoV Infections","Biosynthesis of specialized proresolving mediators (SPMs)","GPCR downstream signalling","Interferon Signaling","Homo
logy Directed Repair","Resolution of Abasic Sites (AP sites)","snRNP Assembly","Influenza Infection","Pyruvate metabolism and Citric Acid (TCA) cycle","Axon guidance","PIP3 activates AKT signaling","I
ncretin synthesis",secretion,"and inactivation","Uptake and actions of bacterial toxins","Diseases of carbohydrate metabolism","Diseases of glycosylation","Branched-chain amino acid catabolism","FLT3 
signaling in disease","Erythrocytes take up carbon dioxide and release oxygen","Caspase activation via extrinsic apoptotic signalling pathway","Leishmania infection","Signaling by Interleukins","Sphin
golipid metabolism","Neutrophil degranulation","Synthesis of IPs in the nucleus","Metabolism of fat-soluble vitamins","Abacavir transmembrane transport","Regulation of mitotic cell cycle","SLC transpo
rter disorders","Metabolism of steroid hormones","Glycerophospholipid biosynthesis","SUMO E3 ligases SUMOylate target proteins","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase and An
aphase","Activation of NMDA receptors and postsynaptic events","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Class A/1 (Rhodopsin-like receptors)","Insulin receptor signa
lling cascade","Toll Like Receptor 5 (TLR5) Cascade","Host Interactions of HIV factors","Purine catabolism","Transcriptional Regulation by TP53","Nicotinate metabolism","Regulation of cholesterol bios
ynthesis by SREBP (SREBF)","Regulation of Complement cascade","SARS-CoV-1 Infection","Biosynthesis of DHA-derived SPMs","G alpha (i) signalling events","Interferon alpha/beta signaling","HDR through H
omologous Recombination (HRR) or Single Strand Annealing (SSA)","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Influenza Viral RNA Transcription and Replication","Pyru
vate metabolism","Transcriptional regulation by RUNX3","Biosynthesis of DPA-derived SPMs","Cobalamin (Cbl","vitamin B12) transport and metabolism","EPH-Ephrin signaling","PTEN Regulation",Synthesis,"a
nd inactivation of Glucagon-like Peptide-1 (GLP-1)","G alpha (q) signalling events","Transcriptional regulation by RUNX1","Uptake and function of anthrax toxins","Glycogen storage diseases","Diseases 
associated with glycosylation precursor biosynthesis","Ethanol oxidation","Signaling by FLT3 ITD and TKD mutants","Caspase activation via Dependence Receptors in the absence of ligand","Amine Oxidase 
reactions","Transcriptional regulation by RUNX2","Leishmania parasite growth and survival","HIV Life Cycle","Interleukin-12 family signaling","Glycosphingolipid metabolism","Virus Assembly and Release
","Retinoid metabolism and transport","Transcriptional Regulation by MECP2","APC/C-mediated degradation of cell cycle proteins","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Pregn
enolone biosynthesis","Synthesis of PC","SUMOylation of DNA replication proteins",Xenobiotics,"Mitotic Anaphase","Post NMDA receptor activation events","Nucleotide-like (purinergic) receptors","IRS-me
diated signalling","MyD88 cascade initiated on plasma membrane","The role of Nef in HIV-1 replication and disease pathogenesis","Regulation of TP53 Activity","Activation of gene expression by SREBF (S
REBP)","SARS-CoV-1 Genome Replication and Transcription","Biosynthesis of maresins","Visual phototransduction","HDR through Homologous Recombination (HRR)","PCNA-Dependent Long Patch Base Excision Rep
air","vRNA Synthesis","Endogenous sterols","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of DPAn-3 SPMs","SUMOylation of intracellular receptors","EPH-ephrin mediated repulsion of
 cells","Regulation of PTEN stability and activity","Gastrin-CREB signalling pathway via PKC and MAPK","RUNX1 interacts with co-factors whose precise effect on RUNX1 targets is not known","Glycogen st
orage disease type II (GAA)","Defective GALK1 can cause Galactosemia II (GALCT2)","STAT5 activation downstream of FLT3 ITD mutants","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and
 MAOB","RUNX2 regulates genes involved in cell migration","Anti-inflammatory response favouring Leishmania parasite infection","Early Phase of HIV Life Cycle","Biosynthesis of D-series resolvins","Int
erleukin-12 signaling","Assembly of Viral Components at the Budding Site","MECP2 regulates transcription factors","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Nuclea
r Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Adenosine P1 receptors","PI3K Cascade","MAP kinase activation","Nef-mediates down modulation of cell surface receptors by recruit
ing them to clathrin adapters","Regulation of TP53 Expression and Degradation","Replication of the SARS-CoV-1 genome","Biosynthesis of maresin-like SPMs","The canonical retinoid cycle in rods (twiligh
t vision)","Homologous DNA Pairing and Strand Exchange","Biosynthesis of DPAn-3-derived maresins","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Separation of Sister Chromatids","
Biosynthesis of DPAn-3-derived protectins and resolvins","EGFR Transactivation by Gastrin","TAK1 activates NFkB by phosphorylation and activation of IKKs complex","FCGR3A-mediated IL10 synthesis","Bio
synthesis of DPAn-3-derived 13-series resolvins","Integration of provirus","ADORA2B mediated anti-inflammatory cytokines production","Gene and protein expression by JAK-STAT signaling after Interleuki
n-12 stimulation","CYP2E1 reactions","Transport of HA trimer","NA tetramer and M2 tetramer from the endoplasmic reticulum to the Golgi Apparatus","APC/C:Cdc20 mediated degradation of mitotic proteins"
,"Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","Nef Mediated CD4 Down-regulation","Regulation of TP53 Degradation","Presynaptic phase of homo
logous DNA pairing and strand exchange","2-LTR circle formation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Activation of the AP-1 famil
y of transcription factors","Cdc20:Phospho-APC/C mediated degradation of Cyclin A"}

> <broad_targets>
{TOP1}

> <broad_moa>
{"glucosidase inhibitor"}

> <synonyms>
{luteolin,491-70-3,491703,"3',4',5,7-Tetrahydroxyflavone","3',4',5,7Tetrahydroxyflavone",Digitoflavone,Luteolol,"2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one","2(3,4Dihydroxyphenyl)5,7dihydr
oxy4Hchromen4one",Flacitran,Luteoline,Salifazide,"Weld Lake","Cyanidenon 1470","C.I. Natural Yellow 2","5,7,3',4'-Tetrahydroxyflavone","5,7,3',4'Tetrahydroxyflavone",T1027,S2320,Prestw-870,Luteolin}

> <pdid>
PD010790

> <targets>
{Apoptosis,Autophagy,Endogenous Metabolite,Keap1-Nrf2}

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

> <pubchem_cids>
{5280445}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    6.4870   -5.2597    0.0000 C   0  0
    6.4915   -3.7597    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 18 12  1  0
 18 19  1  0
 19  9  1  0
 19 20  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23740

> <plate>
PLATE 004

> <well>
F3

> <supplier_cmpd_name>
Formononetin

> <ctcr_id>
2240

> <supplier_cmpd_id>
T0724

> <smiles>
COc1ccc(cc1)C2=COc3cc(O)ccc3C2=O

> <pd_targets>
{HSD17B10,TP53,CYP1B1,IL2,CYP3A4,MAOB,NA,SMN1,KDM4E,CYP2C19,MAPT,ALDH1A1,HPGD,MAOA,CYP2D6,LEF,KMT2A,MEN1}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Secreted protein","Epigenetic regulator","Other cytosolic protein",Oxidoreductase,"Cytochrome P450",Hydrolase,Reader,Eraser,Protease,"Cytochrome P450 family 1","Cytochr
ome P450 family 3","Methyl-lysine/arginine binding protein","Lysine demethylase","Cytochrome P450 family 2","Metallo protease",Bromodomain,"Cytochrome P450 family 1B","Cytochrome P450 family 3A","Tudo
r domain","Jumonji domain-containing","Cytochrome P450 family 2C","Cytochrome P450 family 2D","Metallo protease MAE clan","Cytochrome P450 1B1","Cytochrome P450 3A4","Cytochrome P450 2C19","Cytochrome
 P450 2D6","Metallo protease M34 family"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","Catecholamine turnover","Chromatin modifying enzymes","Eicosanoid turnover","CYP1 family","CYP3 family","1.14.11.- Histone demethylases","CYP2 family: drug metabolising sub
set","Prostaglandin synthases"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Gene expression (Transcription)","Metabolism of RNA","Neuronal System",Disease,"Metabolism of amino acids and derivatives","Cell Cycle Checkpoints","Biological oxidations","R
NA Polymerase II Transcription","Metabolism of lipids","Metabolism of non-coding RNA","Transmission across Chemical Synapses","Infectious disease","Branched-chain amino acid catabolism","G1/S DNA Dama
ge Checkpoints","Phase I - Functionalization of compounds","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","snRNP Assembly","Neurotransmitter receptors and 
postsynaptic signal transmission","Uptake and actions of bacterial toxins","p53-Dependent G1/S DNA damage checkpoint","Cytochrome P450 - arranged by substrate type","Transcriptional regulation by RUNX
1","Biosynthesis of DHA-derived SPMs","Amine Oxidase reactions","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","Uptake and function of anthrax toxins","p53-Dependent G1 DNA
 Damage Response","Endogenous sterols","RUNX1 and FOXP3 control the development of regulatory T lymphocytes (Tregs)","Biosynthesis of maresins","Biogenic amines are oxidatively deaminated to aldehydes
 by MAOA and MAOB",Xenobiotics,"Post NMDA receptor activation events","Biosynthesis of D-series resolvins","Stabilization of p53","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","Activation of 
AMPK downstream of NMDARs","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
{ADH1C,SLC5A2}

> <broad_moa>
{"alcohol dehydrogenase inhibitor"}

> <synonyms>
{485-72-3,485723,"Biochanin B",Formononetol,7-hydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one,7hydroxy3(4methoxyphenyl)4Hchromen4one,7-Hydroxy-4'-methoxyisoflavone,7Hydroxy4'methoxyisoflavone,7-hydroxy-3
-(4-methoxyphenyl)chromen-4-one,7hydroxy3(4methoxyphenyl)chromen4one,"4H-1-Benzopyran-4-one, 7-hydroxy-3-(4-methoxyphenyl)-","4H1Benzopyran4one, 7hydroxy3(4methoxyphenyl)",4'-O-methyldaidz,4'Omethylda
idz,T0724,102007,Formononetin,FORMONONETIN}

> <pdid>
PD002254

> <targets>
{Apoptosis,FGFR}

> <classes>
{phytoestrogen,Apoptosis,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{5280378}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 C   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 C   0  0
  -10.3884   -1.5226    0.0000 O   0  0
   -9.0971    0.7319    0.0000 C   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -7.8059    2.9863    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 12  1  0
 18 19  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23741

> <plate>
PLATE 004

> <well>
F4

> <supplier_cmpd_name>
Isoliquiritigenin

> <ctcr_id>
2395

> <supplier_cmpd_id>
T0725

> <smiles>
Oc1ccc(cc1)/C=C/C(=O)c2ccc(O)cc2O

> <pd_targets>
{NFO,RORC,CHRNA7,HSD17B2,XDH,HSD17B1,CYP19A1,NANH,GBA,BLM,HPGD,MAPT,CYP2C19,CYP3A4,KMT2A,MEN1,LMNA,CYP2C9,GMNN,MAOB,PSMB5,BACE1,AKR1B1,APP,PMP22,NPSR1,POL,MAOA,SMARCA2,ESR2,PTGS1,PTGS2,ESR1,ALOX5,NFKB
1,NFKB2,RELA,MTOR,NLRP3}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Ion channel","Other cytosolic protein","Epigenetic regulator","Other nuclear protein","Unclassified protein","Membrane receptor",Hydrolase,"Nuclear receptor","Ligand-ga
ted ion channel",Oxidoreductase,"Cytochrome P450",Reader,Protease,"Family A G protein-coupled receptor",Kinase,"Nuclear hormone receptor subfamily 1","Nicotinic acetylcholine receptor","Cytochrome P45
0 family 19","Cytochrome P450 family 2","Cytochrome P450 family 3",Bromodomain,"Threonine protease","Aspartic protease","Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 3","Prote
in Kinase","Nuclear hormone receptor subfamily 1 group F","Nicotinic acetylcholine receptor alpha subunit","Cytochrome P450 family 19A","Cytochrome P450 family 2C","Cytochrome P450 family 3A","Threoni
ne protease PBT clan","Aspartic protease AA clan","Short peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 3 group A","Atypical protein kinase group","Nuclear hormone receptor subf
amily 1 group F member 3","Cytochrome P450 19A1","Cytochrome P450 2C19","Cytochrome P450 3A4","Cytochrome P450 2C9","Threonine protease T1A subfamily","Aspartic protease A1A subfamily","Neuropeptide r
eceptor","Nuclear hormone receptor subfamily 3 group A member 2","Nuclear hormone receptor subfamily 3 group A member 1","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Receptors,"Ion channels",Enzymes,"Other protein targets","Nuclear hormone receptors","Ligand-gated ion channels","1.-.-.- Oxidoreductases","Cytochrome P450","3.2.1.- Glycosidases","Eicosanoid turnove
r","Catecholamine turnover","Peptidases and proteinases","G protein-coupled receptors","Bromodomain-containing proteins","Kinases (EC 2.7.x.x)","Catalytic receptors","1F. Retinoic acid-related orphans
","Nicotinic acetylcholine receptors",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","Prostaglandin synthases","CYP2 family: drug metabolising subset","CYP3 family","PB: Threonine (T) Peptidases","AA: A
spartic (A) Peptidases","Neuropeptide S receptor","Non-enzymatic BRD containing proteins","Steroid hormone receptors",Lipoxygenases,Atypical,"Pattern recognition receptors","T1: Proteasome","A1: Pepsi
n","3A. Estrogen receptors","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","NOD-like receptor family","FRAP subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","Neuronal System",Metabolism,"Signal Transduction","DNA Repair","Cell Cycle","Metabolism of proteins","Immune System","Developmental Biology",Disease,"RNA Polymerase
 II Transcription","Transmission across Chemical Synapses","Metabolism of lipids","Metabolism of nucleotides","Signaling by GPCR","Biological oxidations","DNA Double-Strand Break Repair",Mitotic,"Amyl
oid fiber formation","Innate Immune System","Nervous system development","Infectious disease","Intracellular signaling by second messengers","Generic Transcription Pathway","Neurotransmitter receptors
 and postsynaptic signal transmission","Metabolism of steroids","Nucleobase catabolism","GPCR downstream signalling","Phase I - Functionalization of compounds","Sphingolipid metabolism","Homology Dire
cted Repair","Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","Mitotic G1 phase and G1/S transition","Regulation of mitotic cell cycle","Toll-like Receptor Cascades","EGR2 and SOX
10-mediated initiation of Schwann cell myelination","Leishmania infection","PIP3 activates AKT signaling","Transcriptional regulation by RUNX3","Acetylcholine binding and downstream events","Metabolis
m of steroid hormones","Purine catabolism","G alpha (i) signalling events","Cytochrome P450 - arranged by substrate type","Glycosphingolipid metabolism","HDR through Homologous Recombination (HRR) or 
Single Strand Annealing (SSA)","Biosynthesis of DHA-derived SPMs","Activation of NMDA receptors and postsynaptic events","Mitotic Metaphase and Anaphase","G1/S Transition","Amine Oxidase reactions","A
PC/C-mediated degradation of cell cycle proteins","Toll Like Receptor 5 (TLR5) Cascade","Leishmania parasite growth and survival","Transcriptional regulation by RUNX1","Negative regulation of the PI3K
/AKT network","Biosynthesis of DPA-derived SPMs","Transcriptional Regulation by TP53","Cell recruitment (pro-inflammatory response)","RUNX3 Regulates Immune Response and Cell Migration","Postsynaptic 
nicotinic acetylcholine receptors","Estrogen biosynthesis","Visual phototransduction","Endogenous sterols","HDR through Homologous Recombination (HRR)","Biosynthesis of D-series resolvins","Post NMDA 
receptor activation events",Xenobiotics,"Biosynthesis of maresins","Mitotic Anaphase","Activation of the pre-replicative complex","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and M
AOB","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Pregnenolone biosynthesis","MyD88 cascade initiated on plasma membrane","Anti-inflammatory response favouring Leish
mania parasite infection","RUNX1 interacts with co-factors whose precise effect on RUNX1 targets is not known",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","RUNX1 regulates estrogen receptor media
ted transcription","Biosynthesis of DPAn-3 SPMs","Regulation of TP53 Activity","Purinergic signaling in leishmaniasis infection","Highly calcium permeable postsynaptic nicotinic acetylcholine receptor
s","The canonical retinoid cycle in rods (twilight vision)","Homologous DNA Pairing and Strand Exchange","Activation of AMPK downstream of NMDARs","CYP2E1 reactions","Biosynthesis of maresin-like SPMs
","Nuclear Envelope (NE) Reassembly","APC/C:Cdc20 mediated degradation of mitotic proteins","TAK1 activates NFkB by phosphorylation and activation of IKKs complex","ADORA2B mediated anti-inflammatory 
cytokines production","Biosynthesis of DPAn-3-derived 13-series resolvins","Regulation of TP53 Expression and Degradation","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation
 of Nuclear Envelope (NE) Reformation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Regulation of TP53 Degradation","Cdc20:Phospho-APC/C m
ediated degradation of Cyclin A"}

> <broad_targets>
{GABBR1}

> <broad_moa>
{"guanylate cyclase activator"}

> <synonyms>
{Lopac0000681,Lopac0-000681,"Lopac0 000681",isoliquiritigenin,961-29-5,961295,"2',4,4'-Trihydroxychalcone","2',4,4'Trihydroxychalcone","4,2',4'-Trihydroxychalcone","4,2',4'Trihydroxychalcone","(E)-1-(
2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one","(E)1(2,4dihydroxyphenyl)3(4hydroxyphenyl)prop2en1one",6'-deoxychalcone,6'deoxychalcone,"2',4',4-Trihydroxychalcone","2',4',4Trihydroxychalcone
",isoliquirtigenin,UNII-B9CTI,UNIIB9CTI,T0725,10739,1504200,Isoliquiritigenin,ISOLIQUIRITIGENIN}

> <pdid>
PD001236

> <targets>
{}

> <classes>
{antineoplastic,"aldose reductase inhibitor",antiinflammatory}

> <pubchem_cids>
{638278}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 16 18  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.4133    1.7530    0.0000 C   0  0
    1.8032    3.1233    0.0000 C   0  0
    0.3114    2.9665    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16  3  1  0
 16 10  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23742

> <plate>
PLATE 004

> <well>
F5

> <supplier_cmpd_name>
Bergapten

> <ctcr_id>
5434

> <supplier_cmpd_id>
T2143

> <smiles>
COc1c2ccoc2cc3OC(=O)C=Cc13

> <pd_targets>
{CYP2A6,KCNA3,ALDH1A1,CYP2D6,MAOA,KCNA2,HSD17B10,CYP3A4,TSHR,CYP2C9,DYRK1A,PTPN1,LEF,KDM4E,CYP2C19,CYP1A1,CYP1A2,CYP1B1,MAPT}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Membrane receptor","Epigenetic regulator","Cytochrome P450","Voltage-gated ion channel",Oxidoreductase,"Family A G protein-coupled receptor",Kinase,Phosphatase,Protease,Eraser,"
Cytochrome P450 family 2","Potassium channels","Cytochrome P450 family 3","Peptide receptor (family A GPCR)","Protein Kinase","Protein Phosphatase","Metallo protease","Lysine demethylase","Cytochrome 
P450 family 1","Cytochrome P450 family 2A","Voltage-gated potassium channel","Cytochrome P450 family 2D","Cytochrome P450 family 3A","Glycohormone receptor","Cytochrome P450 family 2C","CMGC protein k
inase group","Tyrosine protein phosphatase","Metallo protease MAE clan","Jumonji domain-containing","Cytochrome P450 family 1A","Cytochrome P450 family 1B","Cytochrome P450 2A6","Cytochrome P450 2D6",
"Cytochrome P450 3A4","Cytochrome P450 2C9","CMGC protein kinase DYRK family","Metallo protease M34 family","Cytochrome P450 2C19","Cytochrome P450 1A1","Cytochrome P450 1B1","CMGC protein kinase Dyrk
1 subfamily","Other cytosolic protein"}

> <pathway_chembl>
{Enzymes,"Ion channels",Receptors,"Cytochrome P450","Voltage-gated ion channels","Catecholamine turnover","G protein-coupled receptors","Kinases (EC 2.7.x.x)",Phosphatases,"Chromatin modifying enzymes
","CYP2 family: drug metabolising subset","Potassium channels","CYP3 family","Glycoprotein hormone receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Protein tyrosine phosphatases non-recepto
r type (PTPN)","1.14.11.- Histone demethylases","CYP1 family","Voltage-gated potassium channels","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Dyrk1 subfamily"}

> <pathway_reactome>
{Metabolism,"Neuronal System",Disease,"Cell Cycle","Gene expression (Transcription)","Biological oxidations","Potassium Channels","Metabolism of amino acids and derivatives","Metabolism of lipids","In
fectious disease",Mitotic,"RNA Polymerase II Transcription","Phase I - Functionalization of compounds","Voltage gated Potassium channels","Branched-chain amino acid catabolism","Biosynthesis of specia
lized proresolving mediators (SPMs)","Leishmania infection","Mitotic G1 phase and G1/S transition","Generic Transcription Pathway","Uptake and actions of bacterial toxins","Cytochrome P450 - arranged 
by substrate type","Ethanol oxidation","Amine Oxidase reactions","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival","G0 and Early G1","Transcriptional Regulation by MECP2","U
ptake and function of anthrax toxins",Xenobiotics,"Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania
 parasite infection","MECP2 regulates neuronal receptors and channels","Endogenous sterols","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines product
ion","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Transmission across Chemical Synapses","Neurotransmitter receptors and postsynaptic signal transmission","Activation of NMDA re
ceptors and postsynaptic events","Post NMDA receptor activation events","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{AKOS000276715,DB12216,Bergapten,5-Methoxypsoralen,5Methoxypsoralen,484-20-8,484208,bergaptene,Heraclin,Majudin,"4-Methoxy-7H-furo(3,2-g)chromen-7-one","4Methoxy7Hfuro(3,2g)chromen7one",BERGAPTAN,Psor
aderm,5-Mop,5Mop,"5-Methoxy psoralen","5Methoxy psoralen",O-Methylbergaptol,OMethylbergaptol,"5-Methoxy-6,7-furanocoumarin","5Methoxy6,7furanocoumarin",5-Methoxyfuranocoumari,5Methoxyfuranocoumari,T21
43,300546,BERGAPTEN}

> <pdid>
PD002008

> <targets>
{Autophagy,Cytochrome P450}

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

> <pubchem_cids>
{2355}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 28 31  0  0  1  0            999 V2000
   -0.2823   -5.5001    0.0000 C   0  0
   -0.7300   -4.0685    0.0000 C   0  0  2  0  0  0
   -2.1946   -3.7406    0.0000 C   0  0
   -3.2115   -4.8444    0.0000 C   0  0
   -4.6761   -4.5166    0.0000 C   0  0
   -5.1237   -3.0850    0.0000 O   0  0
   -5.6924   -5.6198    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0  1  0  0  0
    3.8971    0.7500    0.0000 O   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0  2  0  0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0  2  0  0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  2  8  1  0
  8  9  1  6
  9 10  1  0
 11 10  1  6
 12 11  1  1
 12 13  1  0
 13 14  1  6
 13 15  1  0
 16 15  1  1
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 16  1  0
 22 23  1  6
 22 24  1  0
 24 12  1  0
 24 25  1  6
 25 26  1  0
 26 27  1  0
 27  8  1  0
 27 11  1  0
 27 28  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23743

> <plate>
PLATE 004

> <well>
F6

> <supplier_cmpd_name>
Ursodeoxycholic acid

> <ctcr_id>
2169

> <supplier_cmpd_id>
T0700

> <smiles>
C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <pd_targets>
{CISD1,SLC10A2,GPBAR1,SLC10A1,NR1H4,AKR1C2,FPR1,KMT2A,MEN1,ABCB11,RXRA}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Transporter,"Membrane receptor","Transcription factor",Protease,"Electrochemical transporter","Family A G protein-coupled receptor","Nuclear receptor",Oxidoreductase,"Me
tallo protease","SLC superfamily of solute carriers","Small molecule receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","Metallo protease MAE clan","SLC10 family of sodium-bile acid co-t
ransporters","Lipid-like ligand receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group H","Metallo protease M1 family","Steroid-like ligand receptor","Nuclear hormone receptor subfamily
 1 group H member 4","Epigenetic regulator",Reader,"Primary active transporter","Peptide receptor (family A GPCR)",Bromodomain,"ATP-binding cassette","N-formyl methionyl peptide receptor","ABCB subfam
ily"}

> <pathway_chembl>
{Transporters,Receptors,"SLC superfamily of solute carriers","G protein-coupled receptors","Nuclear hormone receptors","SLC10 family of sodium-bile acid co-transporters","Bile acid receptor","1H. Live
r X receptor-like receptors","ATP-binding cassette transporter family","Formylpeptide receptors","ABCB subfamily"}

> <pathway_reactome>
{Metabolism,Disease,"Metabolism of lipids","Infectious disease","Metabolism of steroids","Leishmania infection","Bile acid and bile salt metabolism","Leishmania parasite growth and survival","Recyclin
g of bile acids and salts","Anti-inflammatory response favouring Leishmania parasite infection","Synthesis of bile acids and bile salts","ADORA2B mediated anti-inflammatory cytokines production","Synt
hesis of bile acids and bile salts via 27-hydroxycholesterol","Synthesis of bile acids and bile salts via 24-hydroxycholesterol","Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class 
A/1 (Rhodopsin-like receptors)","Peptide ligand-binding receptors","Formyl peptide receptors bind formyl peptides and many other ligands","Synthesis of bile acids and bile salts via 7alpha-hydroxychol
esterol"}

> <broad_targets>
{AKR1C2,NR1H4}

> <broad_moa>
{"nuclear factor erythroid derived","like (NRF2) activator"}

> <synonyms>
{ursodiol,"URSODEOXYCHOLIC ACID",128-13-2,128132,Actigall,ursodeoxycholate,UDCA,Ursofalk,Ursolvan,Delursan,UrSO,"Urso Forte","Ursodesoxycholic acid",Destolit,Ursochol,Cholit-ursan,Cholitursan,Litursol
,Solutrat,Ursobilin,Ursodamor,Arsacol,Deursil,Lyeton,Ursacol,Urso,SAM002264653,Prestw-958,CPD000058403,Urosiol}

> <pdid>
PD001561

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{31401}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 30 32  0  0  1  0            999 V2000
    7.7996   -1.4883    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 C   0  0
    6.5005   -2.2411    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0  2  0  0  0
    1.2982   -3.7531    0.0000 C   0  0
    1.2961   -5.2539    0.0000 C   0  0
    2.5943   -6.0070    0.0000 C   0  0  2  0  0  0
    2.5944   -7.5070    0.0000 C   0  0
    3.8934   -8.2570    0.0000 C   0  0  1  0  0  0
    3.8934   -9.7570    0.0000 O   0  0
    5.1924   -7.5071    0.0000 C   0  0
    5.1925   -6.0071    0.0000 C   0  0
    6.4915   -5.2571    0.0000 O   0  0
    3.8935   -5.2570    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  2  0
  6  8  1  0
  9  8  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  1
 20 21  1  0
 22 21  1  1
 22 23  1  0
 23 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 22  1  0
 19 30  1  0
 30  9  1  0
 30 14  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23744

> <plate>
PLATE 004

> <well>
F7

> <supplier_cmpd_name>
Simvastatin

> <ctcr_id>
3301

> <supplier_cmpd_id>
T0687

> <smiles>
CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12

> <pd_targets>
{HMGCR,AMPC,BCHE,CYP2C8,HMG1,ABCB11,FTL,ACHE,ABCB1,SLCO1B1,ABCC2,ITGAL,HDAC2,ALDH1A1,USP2,KDM4E,SMN1,RORC,CYP3A4}

> <pathway_gtopdb>
{Enzyme,Transporter,"Unclassified protein",Adhesion,"Epigenetic regulator","Transcription factor",Oxidoreductase,Hydrolase,"Cytochrome P450","Primary active transporter","Electrochemical transporter",
Eraser,Protease,Reader,"Nuclear receptor","Cytochrome P450 family 2","ATP-binding cassette","SLC superfamily of solute carriers","Histone deacetylase","Cysteine protease","Lysine demethylase","Methyl-
lysine/arginine binding protein","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","Cytochrome P450 family 2C","ABCB subfamily","SLC21/SLCO family of organic anion transporting polypep
tides","ABCC subfamily","HDAC class I","Cysteine protease CA clan","Jumonji domain-containing","Tudor domain","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","Cytochrome P45
0 2C8","Cysteine protease C19 family","Cysteine protease C1A family","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Lanosterol biosynthesis pathway","Acetylcholine turnover","Cytochrome P450","ATP-binding cassette transporter family","SLC superfamily of solute carriers","Catalytic r
eceptors","Chromatin modifying enzymes","Peptidases and proteinases","Nuclear hormone receptors","CYP2 family: drug metabolising subset","ABCB subfamily","SLCO family of organic anion transporting pol
ypeptides","ABCC subfamily",Integrins,"3.5.1.- Histone deacetylases (HDACs)","CA: Cysteine (C) Peptidases","1.14.11.- Histone demethylases","1F. Retinoic acid-related orphans","CYP3 family","C19: Ubiq
uitin-specific protease"}

> <pathway_reactome>
{Metabolism,"Vesicle-mediated transport",Disease,"Gene expression (Transcription)","Metabolism of RNA","Metabolism of lipids","Biological oxidations","Membrane Trafficking","Abacavir transport and met
abolism","Disorders of transmembrane transporters","RNA Polymerase II Transcription","Metabolism of non-coding RNA","Metabolism of steroids","Phospholipid metabolism","Phase I - Functionalization of c
ompounds","trans-Golgi Network Vesicle Budding","Abacavir transmembrane transport","ABC transporter disorders","Generic Transcription Pathway","snRNP Assembly","Biosynthesis of specialized proresolvin
g mediators (SPMs)","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Glycerophospholipid biosynthesis","Cytochrome P450 - arranged by substrate type","Bile acid and bile salt metabolism","Go
lgi Associated Vesicle Biogenesis","Defective ABCC2 causes DJS","Transcriptional regulation by RUNX3","Transcriptional Regulation by TP53","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","Activ
ation of gene expression by SREBF (SREBP)","Synthesis of PC",Xenobiotics,"Synthesis of bile acids and bile salts","Recycling of bile acids and salts","RUNX3 Regulates Immune Response and Cell Migratio
n","Regulation of TP53 Activity","Biosynthesis of maresins","CYP2E1 reactions","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Regulation of TP53 Activity through Acetylation",
"Regulation of TP53 Expression and Degradation","Biosynthesis of maresin-like SPMs","Regulation of TP53 Degradation"}

> <broad_targets>
{HMGCR,ITGB2}

> <broad_moa>
{"HMGCR inhibitor"}

> <synonyms>
{79902-63-9,79902639,"79902 63 9",Zocor,Synvinolin,Sinvacor,Denan,Lipex,MK-733,MK733,"MK 733",Sivastin,Lodales,Simvastatine,Cholestat,Colemin,Simovil,Medipo,Pantok,Simvastatina,Simvastatinum,Velostati
n,Zocord,Zorced,"Simvastatin lactone","Simvastatin (Zocor)",Lipovas,T0687,1965,SAM002589969,1504236,Prestw-865,Simvastatin,CPD000718785,SIMVASTATIN}

> <pdid>
PD001216

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

> <classes>
{antihyperlipidemic,HMGCoA reductase inhibitor,Apoptosis,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{54454}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 24 27  0  0  1  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.6001   -3.0008    0.0000 C   0  0  2  0  0  0
   -3.9004   -3.7487    0.0000 O   0  0
   -1.3018   -3.7538    0.0000 C   0  0  1  0  0  0
    0.0504   -3.7772    0.0000 C   0  0
    0.7490   -4.8836    0.0000 C   0  0  2  0  0  0
    0.4079   -6.4955    0.0000 C   0  0
   -1.0295   -6.5002    0.0000 C   0  0
   -0.5882   -4.9489    0.0000 N   0  0
    1.1725   -4.4592    0.0000 C   0  0
    2.3256   -4.6763    0.0000 C   0  0  2  0  0  0
    3.8088   -4.8069    0.0000 C   0  0
    4.6688   -3.5780    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  1
 15 14  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 20 21  1  6
 21 22  2  0
 10 23  1  0
 23  6  1  0
 23 24  2  0
 24  3  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23745

> <plate>
PLATE 004

> <well>
F8

> <supplier_cmpd_name>
Quinine

> <ctcr_id>
7006

> <supplier_cmpd_id>
T0690

> <smiles>
COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1

> <pd_targets>
{AMPC,CYP2D6,KCNT1,SCN5A,CYP3A4,ABCB1,TSHR,BCHE,SCN1A,SCN2A,SCN3A,CYP2D1,KCND2,CYP2D26,KCNA5,SLC29A4,KCNH2,CYP2C9,CYP2D3,ALDH1A1,KCNH1,CYP2D4,TDP1,KCNA7,ABCC4,ABCB1B,SLC22A1,CACNA1C,SLCO1A1,SLC22A2,SL
C47A1,ABCB1A,CACNA1D,CACNA1F,CACNA1S,KCNK5,KCNT2,KCNK10,KCNH5,KCNU1,KCNK16,KCNA4,KCNK1,KCNK6,ADRA1A,ADRA1B,ADRA1D,SCN10A,SCN11A,SCN4A,SCN7A,SCN8A,SCN9A,HSD17B10,CHRM1,KCNB2,KCNK2,ABCB11,SLCO1A4,GP9,KC
NN4,KDM4E,THRB}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Transporter,"Membrane receptor","Unclassified protein",Hydrolase,"Cytochrome P450","Voltage-gated ion channel","Primary active transporter","Family A G protein-coupled receptor",
"Electrochemical transporter",Oxidoreductase,"Cytochrome P450 family 2","Voltage-gated sodium channel","Cytochrome P450 family 3","ATP-binding cassette","Peptide receptor (family A GPCR)","Potassium c
hannels","SLC superfamily of solute carriers","Voltage-gated calcium channel","Small molecule receptor (family A GPCR)","Cytochrome P450 family 2D","Cytochrome P450 family 3A","ABCB subfamily","Glycoh
ormone receptor","Voltage-gated potassium channel","SLC28 and SLC29 families of nucleoside transporters","Cytochrome P450 family 2C","ABCC subfamily","SLC22 family of organic cation and anion transpor
ters","SLC21/SLCO family of organic anion transporting polypeptides","SLC47 family of multidrug and toxin extrusion transporters","Two-pore domain potassium channel","Monoamine receptor","Cytochrome P
450 2D6","Cytochrome P450 3A4","Cytochrome P450 2D1","Cytochrome P450 2D2","SLC29 Facilitative nucleoside transporter family","Cytochrome P450 2C9","Cytochrome P450 2D3","Cytochrome P450 2D18","Adrene
rgic receptor","Acetylcholine receptor","Epigenetic regulator",Eraser,"Lysine demethylase","Calcium-activated potassium channel","Jumonji domain-containing","Transcription factor","Nuclear receptor","
Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group A","Nuclear hormone receptor subfamily 1 group A member 2"}

> <pathway_chembl>
{Enzymes,"Ion channels",Transporters,Receptors,"Cytochrome P450","Voltage-gated ion channels","ATP-binding cassette transporter family","G protein-coupled receptors","Acetylcholine turnover","SLC supe
rfamily of solute carriers","CYP2 family: drug metabolising subset","Potassium channels","Voltage-gated sodium channels","CYP3 family","ABCB subfamily","Glycoprotein hormone receptors","SLC28 and SLC2
9 families of nucleoside transporters","ABCC subfamily","SLC22 family of organic cation and anion transporters","Voltage-gated calcium channels","SLC47 family of multidrug and toxin extrusion transpor
ters",Adrenoceptors,"Acetylcholine receptors (muscarinic)","Calcium- and sodium-activated potassium channels","Voltage-gated potassium channels","SLC29 family","Organic cation transporters (OCT)","Two
 P domain potassium channels","Chromatin modifying enzymes","1.14.11.- Histone demethylases","Nuclear hormone receptors","1A. Thyroid hormone receptors"}

> <pathway_reactome>
{Metabolism,"Developmental Biology",Disease,"Muscle contraction","Neuronal System","Transport of small molecules","DNA Repair",Hemostasis,Reproduction,"Signal Transduction","Biological oxidations","Ne
rvous system development","Metabolism of lipids","Abacavir transport and metabolism","Infectious disease","Cardiac conduction","Potassium Channels","SLC-mediated transmembrane transport","DNA Double-S
trand Break Repair","Platelet activation","signaling and aggregation",Fertilization,"Signaling by GPCR","Metabolism of amino acids and derivatives","Phase I - Functionalization of compounds","Axon gui
dance","Biosynthesis of specialized proresolving mediators (SPMs)","Abacavir transmembrane transport","Leishmania infection","Phospholipid metabolism","Phase 1 - inactivation of fast Na+ channels","Vo
ltage gated Potassium channels","Transport of vitamins",nucleosides,"and related molecules","Phase 3 - rapid repolarisation","Nonhomologous End-Joining (NHEJ)","Response to elevated platelet cytosolic
 Ca2+","Transport of bile salts and organic acids","metal ions and amine compounds","Phase 4 - resting membrane potential","Tandem pore domain potassium channels","Sperm Motility And Taxes","GPCR liga
nd binding","Branched-chain amino acid catabolism","Cytochrome P450 - arranged by substrate type","L1CAM interactions","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival","Gly
cerophospholipid biosynthesis","Transport of nucleosides and free purine and pyrimidine bases across the plasma membrane","Ethanol oxidation","Platelet degranulation","Organic cation/anion/zwitterion 
transport","NCAM signaling for neurite out-growth","TWIK related potassium channel (TREK)","TWIK-related alkaline pH activated K+ channel (TALK)","Tandem of pore domain in a weak inwardly rectifying K
+ channels (TWIK)","Class A/1 (Rhodopsin-like receptors)",Xenobiotics,"Interaction between L1 and Ankyrins","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infecti
on","Synthesis of PC","Organic cation transport","NCAM1 interactions","Amine ligand-binding receptors","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytoki
nes production",Adrenoceptors,"Muscarinic acetylcholine receptors","Diseases of hemostasis","Metabolism of steroids","Defects of contact activation system (CAS) and kallikrein/kinin system (KKS)","Ca2
+ activated K+ channels","Bile acid and bile salt metabolism","Defective factor IX causes hemophilia B","Synthesis of bile acids and bile salts","Defective F9 activation","Synthesis of bile acids and 
bile salts via 7alpha-hydroxycholesterol","Metabolism of proteins","Post-translational protein modification",SUMOylation,"SUMO E3 ligases SUMOylate target proteins","SUMOylation of intracellular recep
tors"}

> <broad_targets>
{GP9,KCNB2,KCNN4,SLC29A4}

> <broad_moa>
{"hemozoin biocrystallization inhibitor"}

> <synonyms>
{quinidine,56-54-2,56542,(+)-Quinidine,(+)Quinidine,Conchinin,Chinidin,Pitayine,Quinidex,beta-Quinine,betaQuinine,"(8R,9S)-Quinidine","(8R,9S)Quinidine",(9S)-6'-Methoxycinchonan-9-ol,(9S)6'Methoxycinc
honan9ol,Cin-Quin,CinQuin,Conquinine,Kinidin,Conchinine,chinidinum,quinidina,Quiniduran,Chinidine,Cinchonan-9-ol,Cinchonan9ol,6'-methoxy-,6'methoxy,T0690,SAM002264644,Quinine,CPD000857275}

> <pdid>
PD001767

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{441074}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 59 63  0  0  1  0            999 V2000
   -7.4552   -3.5838    0.0000 C   0  0
   -6.0104   -3.9870    0.0000 O   0  0
   -4.9400   -2.9400    0.0000 C   0  0  1  0  0  0
   -3.3500   -3.2400    0.0000 C   0  0
   -3.1000   -4.8300    0.0000 C   0  0
   -1.5200   -5.1200    0.0000 O   0  0
   -0.7000   -3.7400    0.0000 C   0  0  1  0  0  0
   -2.1973   -3.6507    0.0000 C   0  0
   -1.3600   -2.2500    0.0000 O   0  0
   -0.1600   -1.1700    0.0000 C   0  0
   -0.1600    0.4200    0.0000 C   0  0
   -1.0286    0.9155    0.0000 C   0  0
    1.2100    1.2300    0.0000 C   0  0
    1.2029    2.7300    0.0000 O   0  0
    2.6100    0.4200    0.0000 C   0  0
    4.0000    1.2300    0.0000 C   0  0
    3.9954    2.7300    0.0000 O   0  0
    5.4100    0.4200    0.0000 C   0  0
    6.8200    1.2300    0.0000 N   0  0
    6.4200    3.1700    0.0000 C   0  0
    7.6031    4.0921    0.0000 O   0  0
    5.2400    3.7400    0.0000 C   0  0
    3.6200    3.7900    0.0000 C   0  0
    2.3600    2.7300    0.0000 C   0  0
    1.1200    3.8200    0.0000 C   0  0
   -0.2200    3.0400    0.0000 C   0  0  2  0  0  0
   -0.3675    1.5473    0.0000 C   0  0
   -1.4300    4.1100    0.0000 C   0  0  2  0  0  0
   -1.2537    5.5996    0.0000 O   0  0
   -2.8600    3.3500    0.0000 C   0  0  1  0  0  0
   -4.2023    4.0195    0.0000 C   0  0
   -2.6100    1.7700    0.0000 C   0  0  1  0  0  0
   -1.7116    1.3309    0.0000 O   0  0
   -4.0400    0.9800    0.0000 C   0  0  1  0  0  0
   -5.3935    1.6266    0.0000 C   0  0
   -3.7700   -0.5500    0.0000 C   0  0  2  0  0  0
   -2.4087   -1.1738    0.0000 O   0  0
   -2.2675   -2.6680    0.0000 C   0  0
   -3.0828   -3.2470    0.0000 C   0  0
   -1.3585   -3.0848    0.0000 O   0  0
   -5.2000   -1.3500    0.0000 C   0  0  2  0  0  0
   -6.5511   -0.6985    0.0000 C   0  0
    5.5972    5.1969    0.0000 C   0  0
    5.4100   -1.1700    0.0000 C   0  0
    6.7110   -1.9161    0.0000 C   0  0
    6.7165   -3.4169    0.0000 N   0  0
    8.0185   -4.1634    0.0000 N   0  0
    8.0262   -5.6634    0.0000 C   0  0
    9.3291   -6.4068    0.0000 C   0  0
   10.6243   -5.6502    0.0000 N   0  0
   11.9271   -6.3936    0.0000 C   0  0
   10.6167   -4.1502    0.0000 C   0  0
    9.3138   -3.4068    0.0000 C   0  0
    4.0000   -1.9800    0.0000 C   0  0
    3.9954   -3.4800    0.0000 O   0  0
    2.6100   -1.1700    0.0000 C   0  0
    1.2100   -1.9800    0.0000 C   0  0
    0.8800   -3.5500    0.0000 C   0  0
    1.8933   -4.6560    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  1  6
 30 32  1  0
 32 33  1  1
 32 34  1  0
 34 35  1  6
 34 36  1  0
 36 37  1  6
 37 38  1  0
 38 39  1  0
 38 40  2  0
 36 41  1  0
 41  3  1  0
 41 42  1  1
 22 43  1  0
 18 44  1  0
 44 45  1  0
 45 46  2  3
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 53 47  1  0
 44 54  2  0
 54 55  1  0
 54 56  1  0
 56 15  1  0
 56 57  2  0
 57 10  1  0
 57 58  1  0
 58  7  1  0
 58 59  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23746

> <plate>
PLATE 004

> <well>
F9

> <supplier_cmpd_name>
Rifampicin

> <ctcr_id>
7008

> <supplier_cmpd_id>
T0681

> <smiles>
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)C(=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)/C)c(C=NN5CCN(C)CC5)c(O)c4c3C2=O

> <pd_targets>
{NR1I2,SLCO1B3,INHA,ALB,ALOX15,ABCB11,SLCO1B1,SLCO1A2,GSTO1,CASP1,SLCO2B1,SLCO1A4,SLCO1A1,ABCC3,CYP51A1,ABCC2,ABCC4,CYP2B6,RPOA,RPOB,RPOC,RPOZ,GAA,KMT2A,MEN1,MAPK1,MAPT,ALDH1A1,HPGD,PYK,FFP,KDM4E,ALD,
TSHR,USP2,UCHL1,UCHL3,UCHL5,USP15}

> <pathway_gtopdb>
{"Transcription factor",Transporter,Enzyme,"Secreted protein","Epigenetic regulator","Other cytosolic protein","Nuclear receptor","Electrochemical transporter",Oxidoreductase,"Primary active transport
er",Protease,"Cytochrome P450",Transferase,Hydrolase,Reader,Kinase,Eraser,"Nuclear hormone receptor subfamily 1","SLC superfamily of solute carriers","ATP-binding cassette","Cysteine protease","Cytoch
rome P450 family 51","Cytochrome P450 family 2",Bromodomain,"Protein Kinase","Lysine demethylase","Nuclear hormone receptor subfamily 1 group I","SLC21/SLCO family of organic anion transporting polype
ptides","ABCB subfamily","Cysteine protease CD clan","ABCC subfamily","Cytochrome P450 family 51A","Cytochrome P450 family 2B","Cysteine protease CA clan","CMGC protein kinase group","Jumonji domain-c
ontaining","Nuclear hormone receptor subfamily 1 group I member 2","Cysteine protease C14 family","Cytochrome P450 51A1","Cytochrome P450 2B6","Cysteine protease C1A family","CMGC protein kinase MAPK 
family","CMGC protein kinase ERK1","Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Glycohormone receptor","Cysteine protease C19 family","Cysteine proteas
e C12 family"}

> <pathway_chembl>
{Receptors,Transporters,Enzymes,"Nuclear hormone receptors","SLC superfamily of solute carriers","Eicosanoid turnover","ATP-binding cassette transporter family","2.5.1.18 Glutathione transferases","Pe
ptidases and proteinases","Cytochrome P450","3.2.1.- Glycosidases","Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","1I. Vitamin D receptor-like receptors","SLCO family of organic anion transporti
ng polypeptides",Lipoxygenases,"ABCB subfamily","CD: Cysteine (C) Peptidases","ABCC subfamily",CYP39,"CYP46 and CYP51 families","CYP2 family: drug metabolising subset","CMGC: Containing CDK",MAPK,GSK3
,"CLK families","Prostaglandin synthases","1.14.11.- Histone demethylases","C14: Caspase","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily","G protein-coupled receptors","Glycoprotein 
hormone receptors","CA: Cysteine (C) Peptidases","C19: Ubiquitin-specific protease","C12: Ubiquitin C-terminal hydrolase"}

> <pathway_reactome>
{"Metabolism of proteins",Metabolism,"Immune System","Gene expression (Transcription)","Transport of small molecules",Disease,Hemostasis,"Neuronal System","Post-translational protein modification","Me
tabolism of lipids","Cytokine Signaling in Immune system","RNA Polymerase II Transcription","SLC-mediated transmembrane transport","Biological oxidations","Disorders of transmembrane transporters","Pl
atelet activation","signaling and aggregation","Diseases of metabolism","Innate Immune System","Transmission across Chemical Synapses",SUMOylation,"Metabolism of steroids","Biosynthesis of specialized
 proresolving mediators (SPMs)","Signaling by Interleukins","Generic Transcription Pathway","Transport of vitamins",nucleosides,"and related molecules","Phase I - Functionalization of compounds","ABC 
transporter disorders","Response to elevated platelet cytosolic Ca2+","Diseases of carbohydrate metabolism","Toll-like Receptor Cascades","Neurotransmitter receptors and postsynaptic signal transmissi
on","SUMO E3 ligases SUMOylate target proteins","Bile acid and bile salt metabolism","Biosynthesis of DPA-derived SPMs","Interleukin-12 family signaling","Transcriptional Regulation by TP53","Transpor
t of organic anions","Cytochrome P450 - arranged by substrate type","Defective ABCC2 causes DJS","Platelet degranulation","Glycogen storage diseases","Toll Like Receptor 5 (TLR5) Cascade","Activation 
of NMDA receptors and postsynaptic events","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","SUMOylation of intracellular receptors","Recycling of bile acids and salts","Biosynthesis of DPAn-3 S
PMs","Synthesis of bile acids and bile salts","Interleukin-12 signaling","TP53 Regulates Transcription of Cell Death Genes","Endogenous sterols",Xenobiotics,"Glycogen storage disease type II (GAA)","M
yD88 cascade initiated on plasma membrane","Post NMDA receptor activation events","Biosynthesis of D-series resolvins","Biosynthesis of DPAn-3-derived protectins and resolvins","Synthesis of bile acid
s and bile salts via 7alpha-hydroxycholesterol","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","TP53 Regulates Transcription of Caspase Activators and Caspases","
CYP2E1 reactions","MAP kinase activation","Activation of AMPK downstream of NMDARs","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated","Signal Transductio
n","Infectious disease","Signaling by TGFB family members","Leishmania infection",Deubiquitination,"Signaling by TGF-beta Receptor Complex","Leishmania parasite growth and survival","UCH proteinases",
"TGF-beta receptor signaling activates SMADs","Anti-inflammatory response favouring Leishmania parasite infection","Regulation of TP53 Activity","Downregulation of TGF-beta receptor signaling","ADORA2
B mediated anti-inflammatory cytokines production","Regulation of TP53 Expression and Degradation","Regulation of TP53 Degradation"}

> <broad_targets>
{NR1I2,SLCO1A2,SLCO1B1,SLCO1B3}

> <broad_moa>
{"RNA polymerase inhibitor"}

> <synonyms>
{Rifampicin,rifampin,MLS001148237,MLS002548867,CHEMBL4565586,HMS2230H07,HMS3259C11,ZINC169722578,NC00480,SMR000653525,SMR001906767,SAM002264646,CPD001906767}

> <pdid>
PD002886

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{135900090}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    7.7996   -1.4883    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2982   -3.7531    0.0000 C   0  0
    1.2961   -5.2539    0.0000 C   0  0
    2.5943   -6.0070    0.0000 C   0  0
    2.5944   -7.5070    0.0000 C   0  0
    3.8934   -8.2570    0.0000 C   0  0
    3.8934   -9.7570    0.0000 O   0  0
    5.1924   -7.5071    0.0000 C   0  0
    5.1925   -6.0071    0.0000 C   0  0
    6.4915   -5.2571    0.0000 O   0  0
    3.8935   -5.2570    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 20  1  0
 17 28  1  0
 28  8  1  0
 28 12  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23747

> <plate>
PLATE 004

> <well>
F10

> <supplier_cmpd_name>
Mevastatin

> <ctcr_id>
1927

> <supplier_cmpd_id>
T0683

> <smiles>
CCC(C)C(=O)OC1CCC=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C12

> <pd_targets>
{HMGCR,MAPK1,NPSR1,SMN1,KMT2A,MEN1,ALDH1A1,FTL,RORC,HTT,MTOR,ABCB11}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Epigenetic regulator","Unclassified protein","Transcription factor",Transporter,Oxidoreductase,Kinase,"Family A G protein-coupled receptor",Reader,"Nuclear receptor","Prim
ary active transporter","Protein Kinase","Peptide receptor (family A GPCR)","Methyl-lysine/arginine binding protein",Bromodomain,"Nuclear hormone receptor subfamily 1","ATP-binding cassette","CMGC pro
tein kinase group","Short peptide receptor (family A GPCR)","Tudor domain","Nuclear hormone receptor subfamily 1 group F","Atypical protein kinase group","ABCB subfamily","CMGC protein kinase MAPK fam
ily","Neuropeptide receptor","Nuclear hormone receptor subfamily 1 group F member 3","Atypical protein kinase PIKK family","CMGC protein kinase ERK1","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Lanosterol biosynthesis pathway","Kinases (EC 2.7.x.x)","G protein-coupled receptors","Nuclear hormone receptors","ATP-binding cassette transporter family","CMGC: Cont
aining CDK",MAPK,GSK3,"CLK families","Neuropeptide S receptor","1F. Retinoic acid-related orphans",Atypical,"ABCB subfamily","Mitogen-activated protein kinases (MAP kinases)","Phosphatidyl inositol 3'
 kinase-related kinases (PIKK) family","ERK subfamily","FRAP subfamily"}

> <pathway_reactome>
{Metabolism,"Immune System",Disease,"Metabolism of RNA","Vesicle-mediated transport","Gene expression (Transcription)","Metabolism of lipids","Innate Immune System","Infectious disease","Metabolism of
 non-coding RNA","Biological oxidations","Membrane Trafficking","RNA Polymerase II Transcription","Metabolism of steroids","Toll-like Receptor Cascades","Leishmania infection","snRNP Assembly","Phase 
I - Functionalization of compounds","trans-Golgi Network Vesicle Budding","Generic Transcription Pathway","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Toll Like Receptor 5 (TLR5) Cascade
","Leishmania parasite growth and survival","Ethanol oxidation","Golgi Associated Vesicle Biogenesis","Transcriptional regulation by RUNX3","Transcriptional Regulation by MECP2","Transcriptional Regul
ation by TP53","Bile acid and bile salt metabolism","Activation of gene expression by SREBF (SREBP)","MyD88 cascade initiated on plasma membrane","Anti-inflammatory response favouring Leishmania paras
ite infection","RUNX3 Regulates Immune Response and Cell Migration","Regulation of MECP2 expression and activity","Regulation of TP53 Activity","Synthesis of bile acids and bile salts","MAP kinase act
ivation","ADORA2B mediated anti-inflammatory cytokines production","Regulation of TP53 Expression and Degradation","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","MAPK targets/
 Nuclear events mediated by MAP kinases","Regulation of TP53 Degradation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{HMGCR}

> <broad_moa>
{"HMGCR inhibitor"}

> <synonyms>
{compactin,Compactin;ML236B,MLS002702124,NSC281245,84173-29-5,84173295,NCIChal_000002,NCIChal000002,NCIChal-000002,"NCIChal 000002",SCHEMBL7721400,CHEMBL1710493,HMS3372K09,HMS3394P07,"BRL 2485",BRL-24
85,BRL2485,AKOS025149489,NSC-281245,LS-15021,LS15021,NCI60_002287,NCI60002287,NCI60-002287,"NCI60 002287",SMR001565691,FT-0602328,FT0602328,58948-09-7,58948097,T0683,"NSC 281245",Mevastatin}

> <pdid>
PD000447

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{2854}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 11 12  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  2  3
 11  2  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23748

> <plate>
PLATE 004

> <well>
F11

> <supplier_cmpd_name>
Coumarin

> <ctcr_id>
5157

> <supplier_cmpd_id>
T0775

> <smiles>
O=C1Oc2ccccc2C=C1

> <pd_targets>
{CA7,CA2,CA1,CA6,ACHE,CA14,MAOA,CA5B,CA4,LMNA,CA3,CA13,MAOB,CA5A,CA12,CA15,CA9}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein",Lyase,Hydrolase,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Carbonic anhydrases","Acetylcholine turnover","Catecholamine turnover"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Immune System","Cell Cycle","Cellular responses to external stimuli","Reversible hydration of carbon dioxide","O2/CO2 exchange in erythrocytes","Cytokine Si
gnaling in Immune system","Metabolism of lipids","Biological oxidations",Mitotic,"Cellular responses to stress","Erythrocytes take up carbon dioxide and release oxygen","Signaling by Interleukins","Ph
ospholipid metabolism","Phase I - Functionalization of compounds","M Phase","Cellular response to hypoxia","Interleukin-12 family signaling","Glycerophospholipid biosynthesis","Amine Oxidase reactions
","Mitotic Metaphase and Anaphase","Regulation of gene expression by Hypoxia-inducible Factor","Interleukin-12 signaling","Synthesis of PC","Biogenic amines are oxidatively deaminated to aldehydes by 
MAOA and MAOB","Mitotic Anaphase","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformati
on"}

> <broad_targets>
{CA1,CA12,CA14,CA2,CA4,CA6,CA9,CYP2A6}

> <broad_moa>
{"vitamin K antagonist"}

> <synonyms>
{91-64-5,91645,2H-Chromen-2-one,2HChromen2one,2H-1-Benzopyran-2-one,2H1Benzopyran2one,cumarin,"1,2-Benzopyrone","1,2Benzopyrone",Rattex,chromen-2-one,chromen2one,"Coumarinic anhydride","Tonka bean cam
phor",Coumarine,Benzo-alpha-pyrone,Benzoalphapyrone,"cis-o-Coumarinic acid lactone","cisoCoumarinic acid lactone","o-Hydroxycinnamic acid lactone","oHydroxycinnamic acid lactone",o-Hy,oHy,T0775,140020
8,Coumarin,COUMARIN}

> <pdid>
PD002499

> <targets>
{}

> <classes>
{antihyperglycaemic,antineoplastic,antiinflammatory}

> <pubchem_cids>
{323}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 52 56  0  0  1  0            999 V2000
   -3.9277   -9.7248    0.0000 C   0  0
   -3.9224   -8.2248    0.0000 C   0  0  2  0  0  0
   -2.6208   -7.4793    0.0000 O   0  0
   -2.6155   -5.9793    0.0000 C   0  0  1  0  0  0
   -1.3117   -5.2360    0.0000 O   0  0
   -0.0156   -5.9928    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0  1  0  0  0
    1.2935   -3.7495    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1984    1.4977    0.0000 O   0  0
   -6.4971    0.7454    0.0000 C   0  0
   -7.7984    1.4932    0.0000 C   0  0
   -9.0964    0.7413    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    5.1945    3.0046    0.0000 C   0  0
    6.4946    3.7544    0.0000 O   0  0
    7.7945    3.0042    0.0000 C   0  0
    9.0946    3.7540    0.0000 C   0  0
   10.3938    3.0042    0.0000 O   0  0
    3.8943    3.7525    0.0000 C   0  0
    3.8888    5.2533    0.0000 O   0  0
    2.5868    5.9998    0.0000 C   0  0
    2.5813    7.5006    0.0000 C   0  0
    1.2800    8.2467    0.0000 O   0  0
    2.5964    3.0004    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0  2  0  0  0
    5.1932   -3.0130    0.0000 O   0  0
    3.8864   -5.2585    0.0000 C   0  0  1  0  0  0
    5.1828   -6.0130    0.0000 O   0  0
    2.5847   -6.0040    0.0000 C   0  0  2  0  0  0
    2.5796   -7.5040    0.0000 O   0  0
   -3.9120   -5.2248    0.0000 C   0  0  2  0  0  0
   -3.9068   -3.7248    0.0000 O   0  0
   -5.2137   -5.9703    0.0000 C   0  0  2  0  0  0
   -6.5101   -5.2158    0.0000 O   0  0
   -5.2189   -7.4703    0.0000 C   0  0  1  0  0  0
   -6.5205   -8.2158    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  6
  5  6  1  0
  7  6  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 16 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 14  1  0
 24 25  1  0
 25 11  1  0
 25 26  2  0
 12 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 30 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 35 40  2  0
 40 27  1  0
  9 41  1  0
 41 42  1  6
 41 43  1  0
 43 44  1  1
 43 45  1  0
 45  7  1  0
 45 46  1  6
  4 47  1  0
 47 48  1  1
 47 49  1  0
 49 50  1  1
 49 51  1  0
 51  2  1  0
 51 52  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23749

> <plate>
PLATE 004

> <well>
G2

> <supplier_cmpd_name>
Troxerutin

> <ctcr_id>
4705

> <supplier_cmpd_id>
T0772

> <smiles>
C[C@@H]1O[C@@H](OC[C@H]2OC(OC3=C(Oc4cc(OCCO)cc(O)c4C3=O)c5ccc(OCCO)c(OCCO)c5)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{antioxidant}

> <synonyms>
{7085-55-4,7085554,Spectrum2_000529,Spectrum2000529,Spectrum2-000529,"Spectrum2 000529",Spectrum3_001080,Spectrum3001080,Spectrum3-001080,"Spectrum3 001080",Spectrum4_001233,Spectrum4001233,Spectrum4-
001233,"Spectrum4 001233",Spectrum5_000360,Spectrum5000360,Spectrum5-000360,"Spectrum5 000360",BSPBio_002700,BSPBio002700,BSPBio-002700,"BSPBio 002700",KBioGR_001726,KBioGR001726,KBioGR-001726,"KBioGR
 001726",SPECTRUM1505245,SPBio_000517,SPBio000517,SPBio-000517,"SPBio 000517",KBio3_001920,KBio3001920,KBio3-001920,"KBio3 001920",CHEBI:110198,HMS1922N19,Pharmakon1600-01505245,Pharmakon160001505245,
CCG-39601,CCG39601,NSC758937,NSC-758937,SBI-0207027.P001,SBI0207027.P001,A,1505245,TROXERUTIN}

> <pdid>
PD000549

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

> <classes>
{vasoprotectant,Immunology/Inflammation}

> <pubchem_cids>
{6710736}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 31 34  0  0  1  0            999 V2000
    6.4950    3.7465    0.0000 O   0  0
    5.1975    2.9939    0.0000 C   0  0
    5.1996    1.4930    0.0000 C   0  0  1  0  0  0
    3.9001    0.7439    0.0000 O   0  0
    3.8990   -0.7562    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 C   0  0
    0.0042   -5.9990    0.0000 O   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1976   -1.5070    0.0000 C   0  0  2  0  0  0
    5.1967   -3.0070    0.0000 O   0  0
    6.4972   -0.7578    0.0000 C   0  0  1  0  0  0
    7.7957   -1.5087    0.0000 O   0  0
    6.4982    0.7422    0.0000 C   0  0  2  0  0  0
    7.7977    1.4913    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14  8  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  2  0
 25  7  1  0
 25 17  1  0
  5 26  1  0
 26 27  1  1
 26 28  1  0
 28 29  1  6
 28 30  1  0
 30  3  1  0
 30 31  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23750

> <plate>
PLATE 004

> <well>
G3

> <supplier_cmpd_name>
Casanthranol

> <ctcr_id>
6422

> <supplier_cmpd_id>
T0771

> <smiles>
OC[C@H]1O[C@@H](OC2c3cccc(O)c3C(=O)c4c(O)cc(CO)cc24)[C@H](O)[C@@H](O)[C@@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SR-05000002669,SR05000002669,Spectrum_000007,Spectrum000007,Spectrum-000007,"Spectrum 000007",Spectrum2_001937,Spectrum2001937,Spectrum2-001937,"Spectrum2 001937",Spectrum3_001595,Spectrum3001595,Spe
ctrum3-001595,"Spectrum3 001595",Spectrum4_001786,Spectrum4001786,Spectrum4-001786,"Spectrum4 001786",Spectrum5_000431,Spectrum5000431,Spectrum5-000431,"Spectrum5 000431",BSPBio_003190,BSPBio003190,BS
PBio-003190,"BSPBio 003190",KBioGR_002333,KBioGR002333,KBioGR-002333,"KBioGR 002333",KBioSS_000347,KBioSS000347,KBioSS-000347,"KBioSS 000347",DivK1c_000270,DivK1c000270,DivK1c-000270,"DivK1c 000270",S
PECTRUM1503427,SPBio_001973,SPBio001973,SPBio-001973,"SPBio 001973",HMS500N12,KBio1_000270,KBio1000270,KBio1-000270,"KBio1 000270",KBio2_000347,KBio2000347,KBio2-000347,"KBio2 000347",KBio2_002915,KBi
o2002915,KBio2-002915,"KBio2 002915",KBio2_005483,KBio2005483,KBio2-005483,"KBio2 005483",KBi,T0771,1503427,Casanthranol,ALOIN}

> <pdid>
PD055494

> <targets>
{}

> <classes>
{laxative,cathartic}

> <pubchem_cids>
{3010922}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 28 31  0  0  1  0            999 V2000
   -1.4188  -10.5751    0.0000 C   0  0
   -1.8661   -9.1434    0.0000 C   0  0
   -3.3298   -8.8154    0.0000 C   0  0
   -0.8500   -8.0388    0.0000 C   0  0
   -1.2977   -6.6063    0.0000 C   0  0
   -0.2816   -5.5018    0.0000 C   0  0
   -0.7292   -4.0692    0.0000 C   0  0
   -2.1929   -3.7413    0.0000 C   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0  1  0  0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  9  7  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 16  1  0
 22 23  1  6
 22 24  1  0
 24 13  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27  9  1  0
 27 12  1  0
 27 28  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23751

> <plate>
PLATE 004

> <well>
G4

> <supplier_cmpd_name>
Cholesterol

> <ctcr_id>
4042

> <supplier_cmpd_id>
T0760

> <smiles>
CC(C)CCCC(C)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C

> <pd_targets>
{CYP46A1,LMNA,RORC,OSBP2,CYP142,CYP125,ABCB1,RORA}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Transcription factor",Transporter,Oxidoreductase,"Nuclear receptor","Primary active transporter","Nuclear hormone receptor subfamily 1","ATP-binding cassette","Nuclear
 hormone receptor subfamily 1 group F","ABCB subfamily","Nuclear hormone receptor subfamily 1 group F member 3","Nuclear hormone receptor subfamily 1 group F member 1"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Cytochrome P450","Nuclear hormone receptors","ATP-binding cassette transporter family",CYP39,"CYP46 and CYP51 families","1F. Retinoic acid-related orphans","ABCB subfa
mily"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Gene expression (Transcription)","Metabolism of proteins","Metabolism of lipids",Mitotic,"RNA Polymerase II Transcription","Abacavir transport and metabolism","Post-translati
onal protein modification","Metabolism of steroids","M Phase","Generic Transcription Pathway","Abacavir transmembrane transport",SUMOylation,"Bile acid and bile salt metabolism","Mitotic Metaphase and
 Anaphase","Transcriptional regulation by RUNX3","SUMO E3 ligases SUMOylate target proteins","Synthesis of bile acids and bile salts","Mitotic Anaphase","RUNX3 Regulates Immune Response and Cell Migra
tion","SUMOylation of intracellular receptors","Synthesis of bile acids and bile salts via 24-hydroxycholesterol","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{RORA}

> <broad_moa>
{}

> <synonyms>
{SR-05000001725,SR05000001725,Spectrum_001171,Spectrum001171,Spectrum-001171,"Spectrum 001171",Spectrum2_000584,Spectrum2000584,Spectrum2-000584,"Spectrum2 000584",Spectrum3_000637,Spectrum3000637,Spe
ctrum3-000637,"Spectrum3 000637",Spectrum4_001898,Spectrum4001898,Spectrum4-001898,"Spectrum4 001898",Spectrum5_000556,Spectrum5000556,Spectrum5-000556,"Spectrum5 000556",BSPBio_002234,BSPBio002234,BS
PBio-002234,"BSPBio 002234",KBioGR_002461,KBioGR002461,KBioGR-002461,"KBioGR 002461",KBioSS_001651,KBioSS001651,KBioSS-001651,"KBioSS 001651",SPECTRUM1500847,SPBio_000428,SPBio000428,SPBio-000428,"SPB
io 000428",SCHEMBL2600413,CHEMBL3039057,KBio2_001651,KBio2001651,KBio2-001651,"KBio2 001651",KBio2_004219,KBio2004219,KBio2-004219,"KBio2 004219",KBio2_006787,KBio2006787,KBio2-006787,"KBio2 006787",K
Bio3,T0760,1500847,Cholesterol,CHOLESTEROL}

> <pdid>
PD001554

> <targets>
{}

> <classes>
{"emulsifying agent"}

> <pubchem_cids>
{6710666}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11  4  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23752

> <plate>
PLATE 004

> <well>
G5

> <supplier_cmpd_name>
Orotic acid

> <ctcr_id>
27

> <supplier_cmpd_id>
T0746

> <smiles>
OC(=O)C1=CC(=O)NC(=O)N1

> <pd_targets>
{ALDH1A1,FFP,LMNA,PYRC}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein",Oxidoreductase,Transferase}

> <pathway_chembl>
{}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Biological oxidations",Mitotic,"Phase I - Functionalization of compounds","M Phase","Ethanol oxidation","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope 
(NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{DHODH}

> <broad_moa>
{}

> <synonyms>
{CARBOXYURACI,"Orotic acid",65-86-1,65861,6-Carboxyuracil,6Carboxyuracil,Orodin,Oropur,Orotonin,Orotonsan,"Vitamin B13",Oroturic,Orotyl,"Whey factor","2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxyl
ic acid","2,6dioxo1,2,3,6tetrahydropyrimidine4carboxylic acid","Uracil-6-carboxylic acid","Uracil6carboxylic acid","6-Uracilcarboxylic acid","6Uracilcarboxylic acid","Animal gala",T5078,T0746,S2336,"O
rotic Acid Monohydrate","Orotic acid (6-Carboxyuracil)"}

> <pdid>
PD001471

> <targets>
{Others,Endogenous Metabolite,Nucleoside Antimetabolite/Analog}

> <classes>
{Others,Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
{967}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 11 10  0  0  1  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 N   0  3
    1.3000    2.2500    0.0000 C   0  0
    0.0011    1.5002    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0  2  0  0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 O   0  5
    7.7992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
M  CHG  2   2   1  10  -1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23753

> <plate>
PLATE 004

> <well>
G6

> <supplier_cmpd_name>
DL-Carnitine

> <ctcr_id>
5814

> <supplier_cmpd_id>
T0743

> <smiles>
C[N+](C)(C)C[C@H](O)CC([O-])=O

> <pd_targets>
{AMPC,CPT2,CPT1B,CPT1A,SLC22A16}

> <pathway_gtopdb>
{Enzyme,Hydrolase,Transferase,Transporter,"Electrochemical transporter","SLC superfamily of solute carriers","SLC22 family of organic cation and anion transporters"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC22 family of organic cation and anion transporters","Organic zwitterions/cation transporters (OCTN)"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Fatty acid metabolism","Carnitine metabolism","Transport of small molecules","SLC-mediated transmembrane transport","Transport of bile salts and organic acids","met
al ions and amine compounds","Organic cation/anion/zwitterion transport","Organic cation transport"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{L-carnitine,Lcarnitine,Levocarnitine,541-15-1,541151,"vitamin BT",(R)-Carnitine,(R)Carnitine,Carnitor,(-)-Carnitine,()Carnitine,(-)-L-Carnitine,()LCarnitine,Karnitin,L-(-)-Carnitine,L()Carnitine,Carn
itene,bicarnesine,Levocarnitina,Metina,"L-Carnitine inner salt","LCarnitine inner salt",Levocarnitinum,Carniking,Carnilean,Carnitine,T0846,T0743,1505437,L(-)-Carnitine,DL-Carnitine,LEVOCARNITINE}

> <pdid>
PD000410

> <targets>
{}

> <classes>
{"cofactor for fatty acid metabolism","replenisher in arterial disease"}

> <pubchem_cids>
{10917}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 24 25  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0039    0.0000 S   0  0
   -3.8933    3.7570    0.0000 S   0  0
   -3.8912    5.2578    0.0000 C   0  0
   -5.1894    6.0109    0.0000 C   0  0
   -6.4886    5.2609    0.0000 C   0  0
   -7.7876    6.0110    0.0000 N   0  0
   -7.7876    7.5110    0.0000 C   0  0
   -9.0866    8.2610    0.0000 C   0  0
   -6.4885    8.2609    0.0000 C   0  0
   -6.4885    9.7609    0.0000 O   0  0
   -5.1895    7.5109    0.0000 C   0  0
   -3.8882    8.2587    0.0000 C   0  0
   -2.5902    7.5068    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0031    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17 10  1  0
 17 18  1  0
 18 19  1  0
  5 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23  2  1  0
 23 24  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23754

> <plate>
PLATE 004

> <well>
G7

> <supplier_cmpd_name>
Pyrithioxin

> <ctcr_id>
11057

> <supplier_cmpd_id>
T0905

> <smiles>
Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{PYRITINOL,Pyrithioxin,1098-97-1,1098971,Pyrithioxine,Bonifen,Encefabol,Piritinol,Bonol,"Pyridoxine disulfide","Vitamin B6 disulfide",Epocan,Dipyridoxolyldisulfide,Pyridoxine-5-disulfide,Pyridoxine5di
sulfide,C16H20N2O4S2,UNII-AK5Q5FZH2R,UNIIAK5Q5FZH2R,AK5Q5FZH2R,4-Pyridinemethanol,4Pyridinemethanol,3,3',T0905}

> <pdid>
PD000290

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{14190}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  9  8  0  0  1  0            999 V2000
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0  1  0  0  0
    2.6000   -1.5000    0.0000 N   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7992    0.0004    0.0000 N   0  0
    1.3000    2.2500    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  1  9  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23755

> <plate>
PLATE 004

> <well>
G8

> <supplier_cmpd_name>
L-Ornithine

> <ctcr_id>
11058

> <supplier_cmpd_id>
T0737

> <smiles>
C(=O)([C@@H](N)CCCN)O

> <pd_targets>
{GPRC6A,FFP,HSD17B10}

> <pathway_gtopdb>
{"Membrane receptor","Family C G protein-coupled receptor",Enzyme,Transferase,Oxidoreductase}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Orphan and other 7TM receptors","Class C Orphans"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR downstream signalling","G alpha (q) signalling events",Metabolism,"Metabolism of amino acids and derivatives","Branched-chain amino acid catabolism"}

> <broad_targets>
{GPRC6A}

> <broad_moa>
{"NFkB pathway modulator"}

> <synonyms>
{ORNITHIN,L-ornithine,Lornithine,ornithine,70-26-8,70268,"(S)-2,5-Diaminopentanoic acid","(S)2,5Diaminopentanoic acid",(S)-Ornithine,(S)Ornithine,"(S)-2,5-diaminovaleric acid","(S)2,5diaminovaleric ac
id","Ornithine (INN)","L-Norvaline, 5-amino-","LNorvaline, 5amino","(S)-alpha,delta-Diaminovaleric acid","(S)alpha,deltaDiaminovaleric acid","Ornithinum (Latin)","Ornitina (Spanish)",(2S)-2,(2S)2,5-di
ami,5diami,T0737,L-Ornithine}

> <pdid>
PD007380

> <targets>
{"Ornithine aminotransferase","Ornithine carbamoyltransferase",Arginase-1,Arginase-2,"Ornithine decarboxylase antizyme 1"}

> <classes>
{Others}

> <pubchem_cids>
{6262}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 15 16  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 S   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1017   -6.1219    0.0000 S   0  0
    4.6332   -7.5468    0.0000 C   0  0
    3.1332   -7.5416    0.0000 C   0  0
    2.6747   -6.1134    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23756

> <plate>
PLATE 004

> <well>
G9

> <supplier_cmpd_name>
Urea

> <ctcr_id>
4608

> <supplier_cmpd_id>
T0738

> <smiles>
S=C(Nc1ccccc1)Nc2sccn2

> <pd_targets>
{KMT2A,ALDH1A1,ALD,CYP2D6,CYP3A4,CYP1A2,TGR,BLM,THPO,RAB9A,MEN1,NPC1,HTT,CYP2C19,PKM,LMNA,MAPK1,NFKB1,SMN1,NPSR1,CYP2C9,LEF,GAA,PYK,PMP22,FFP,HSD17B10,MTOR}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Unclassified protein",Transporter,"Other nuclear protein","Other cytosolic protein","Membrane receptor",Reader,Oxidoreductase,"Cytochrome P450",Hydrolase,Kinase,"Family
 A G protein-coupled receptor",Protease,Transferase,Bromodomain,"Cytochrome P450 family 2","Cytochrome P450 family 3","Cytochrome P450 family 1","Protein Kinase","Methyl-lysine/arginine binding protei
n","Peptide receptor (family A GPCR)","Metallo protease","Cytochrome P450 family 2D","Cytochrome P450 family 3A","Cytochrome P450 family 1A","Cytochrome P450 family 2C","CMGC protein kinase group","Tu
dor domain","Short peptide receptor (family A GPCR)","Metallo protease MAE clan","Atypical protein kinase group","Cytochrome P450 2D6","Cytochrome P450 3A4","Cytochrome P450 1A1","Cytochrome P450 2C19
","CMGC protein kinase MAPK family","Neuropeptide receptor","Cytochrome P450 2C9","Metallo protease M34 family","Atypical protein kinase PIKK family","CMGC protein kinase ERK1","Atypical protein kinas
e FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Chromatin modifying enzymes","Cytochrome P450","SLC superfamily of solute carriers","2.7.1.40 Pyruvate kinases","Kinases (EC 2.7.x.x)","G protein-coupled receptors","3
.2.1.- Glycosidases","2.1.1.43 Histone methyltransferases (HMTs)","CYP2 family: drug metabolising subset","CYP3 family","CYP1 family","SLC65 NPC-type cholesterol transporters","CMGC: Containing CDK",M
APK,GSK3,"CLK families","Neuropeptide S receptor",Atypical,"Mitogen-activated protein kinases (MAP kinases)","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","ERK subfamily","FRAP subfa
mily"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"DNA Repair",Hemostasis,"Signal Transduction","Transport of small molecules","Cell Cycle","Immune System","Metabolism of RNA",Disease,"Developmental Biolo
gy","RNA Polymerase II Transcription","Biological oxidations","Metabolism of lipids","DNA Double-Strand Break Repair","Platelet activation","signaling and aggregation","Signaling by Rho GTPases","Plas
ma lipoprotein assembly",remodeling,"and clearance","Metabolism of carbohydrates",Mitotic,"Innate Immune System","Cytokine Signaling in Immune system","Metabolism of non-coding RNA","Infectious diseas
e","Diseases of metabolism","Nervous system development","Metabolism of amino acids and derivatives","Generic Transcription Pathway","Phase I - Functionalization of compounds","Biosynthesis of special
ized proresolving mediators (SPMs)","Homology Directed Repair","Platelet Aggregation (Plug Formation)","Rho GTPase cycle","Plasma lipoprotein clearance","Glucose metabolism","M Phase","Toll-like Recep
tor Cascades","Signaling by Interleukins","snRNP Assembly","Leishmania infection","Uptake and actions of bacterial toxins","Diseases of carbohydrate metabolism","EGR2 and SOX10-mediated initiation of 
Schwann cell myelination","Branched-chain amino acid catabolism","Transcriptional regulation by RUNX1","Ethanol oxidation","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived S
PMs","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","RHOBTB GTPase Cycle","LDL clearance","Transcriptional Regulation by MECP2",Glycolysis,"Mitotic Metaphase and Anaphas
e","Toll Like Receptor 5 (TLR5) Cascade","Interleukin-1 family signaling","Leishmania parasite growth and survival","Uptake and function of anthrax toxins","Glycogen storage diseases","Transcriptional
 Regulation by TP53","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function",Xenobiotics,"Biosynthesis of maresins","HDR through Homologous Recombination (HRR)","RHOBTB
3 ATPase cycle","Regulation of MECP2 expression and activity","Mitotic Anaphase","MyD88 cascade initiated on plasma membrane","Interleukin-1 signaling","Anti-inflammatory response favouring Leishmania
 parasite infection","Glycogen storage disease type II (GAA)","Regulation of TP53 Activity","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylat
ed by CYP1A2","Homologous DNA Pairing and Strand Exchange","Nuclear Envelope (NE) Reassembly","MAP kinase activation","MAP3K8 (TPL2)-dependent MAPK1/3 activation","ADORA2B mediated anti-inflammatory c
ytokines production","Regulation of TP53 Expression and Degradation","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ 
Nuclear events mediated by MAP kinases","Regulation of TP53 Degradation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{1-phenyl-3-(2-thiazolyl)-2-thiourea,1phenyl3(2thiazolyl)2thiourea,14901-16-7,14901167,"Thiourea, N-phenyl-N'-2-thiazolyl-","Thiourea, NphenylN'2thiazolyl",1-Phenyl-3-(thiazol-2-yl)thiourea,1Phenyl3(t
hiazol2yl)thiourea,PHENYLTHIAZOLYLTHIOUREA,1-Phenyl-3-(2-thiazolyl)thiourea,1Phenyl3(2thiazolyl)thiourea,"1-phenyl-3-(1,3-thiazol-2-yl)thiourea","1phenyl3(1,3thiazol2yl)thiourea",Urea,1-phenyl-3-(2-th
iazo,1phenyl3(2thiazo,NSC139257,"NSC 139257","U 14624"}

> <pdid>
PD015136

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{719408}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 12  4  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23757

> <plate>
PLATE 004

> <well>
G10

> <supplier_cmpd_name>
Gallic acid

> <ctcr_id>
1796

> <supplier_cmpd_id>
T0877

> <smiles>
OC(=O)c1cc(O)c(O)c(O)c1

> <pd_targets>
{KDM4E,MAPK1,TP53,DPP4,HSD17B10,CA9,CA7,CA5B,P4HA1,ST3GAL1,CA6,GAPDH,MAPT,LEF,FUT4,FFP,CA1,LMNA,FUT7,SERPINE1,SQLE,CA5A,CA13,SELP,LUXP,CA12,SELL,TDP1,ALDOA,ALD,CA3,CA2,FUT6,CA4,RORC,ALDH1A1,HPGD,CA14,
TLR2,GALNT2}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Transcription factor","Other cytosolic protein","Other nuclear protein","Secreted protein",Adhesion,"Unclassified protein","Membrane receptor",Eraser,Kinase,Protease,Ox
idoreductase,Lyase,Transferase,Hydrolase,"Nuclear receptor","Toll-like and Il-1 receptors","Lysine demethylase","Protein Kinase","Serine protease","Metallo protease","Nuclear hormone receptor subfamil
y 1","Jumonji domain-containing","CMGC protein kinase group","Serine protease SC clan","Metallo protease MAE clan","Nuclear hormone receptor subfamily 1 group F","CMGC protein kinase MAPK family","Ser
ine protease S9B subfamily","Metallo protease M34 family","Nuclear hormone receptor subfamily 1 group F member 3","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,"Other protein targets",Receptors,"Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","Peptidases and proteinases","Carbonic anhydrases","Lanosterol biosynthesis pathway","CD molecules","Nuc
lear hormone receptors","Eicosanoid turnover","Catalytic receptors","1.14.11.- Histone demethylases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","SC: Serine (S) Peptidases","1F. Retinoic acid-rela
ted orphans","Prostaglandin synthases","Pattern recognition receptors","Mitogen-activated protein kinases (MAP kinases)","S9: Prolyl oligopeptidase","Toll-like receptor family","ERK subfamily"}

> <pathway_reactome>
{"Immune System","Cell Cycle","Metabolism of proteins",Metabolism,"Cellular responses to external stimuli","Extracellular matrix organization",Disease,"Neuronal System","Gene expression (Transcription
)",Hemostasis,"DNA Repair","Transport of small molecules","Vesicle-mediated transport","Innate Immune System","Cell Cycle Checkpoints","Peptide hormone metabolism","Metabolism of amino acids and deriv
atives","Cellular responses to stress","Reversible hydration of carbon dioxide","Collagen formation","Infectious disease","Metabolism of carbohydrates","Transmission across Chemical Synapses","Cytokin
e Signaling in Immune system",Mitotic,"RNA Polymerase II Transcription","Metabolism of lipids","Platelet activation","signaling and aggregation","Adaptive Immune System","DNA Double-Strand Break Repai
r","O2/CO2 exchange in erythrocytes","Biological oxidations","Membrane Trafficking","Toll-like Receptor Cascades","G1/S DNA Damage Checkpoints","Incretin synthesis",secretion,"and inactivation","Branc
hed-chain amino acid catabolism","Cellular response to hypoxia","Collagen biosynthesis and modifying enzymes","SARS-CoV Infections","Glucose metabolism","Neurotransmitter receptors and postsynaptic si
gnal transmission","Uptake and actions of bacterial toxins","Blood group systems biosynthesis","Signaling by Interleukins","M Phase","Generic Transcription Pathway","Metabolism of steroids","Response 
to elevated platelet cytosolic Ca2+","Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell","Nonhomologous End-Joining (NHEJ)","Erythrocytes take up carbon dioxide and release oxyg
en","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Intra-Golgi and retrograde Golgi-to-ER traffic","Toll Like Receptor 5 (TLR5) Cascade","p53-D
ependent G1/S DNA damage checkpoint",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)","Regulation of gene expression by Hypoxia-inducible Factor","SARS-CoV-1 Infection",Gluconeogenesis,
"Activation of NMDA receptors and postsynaptic events","Uptake and function of anthrax toxins","Lewis blood group biosynthesis","Interleukin-12 family signaling","Mitotic Metaphase and Anaphase","Tran
scriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Platelet degranulation","Transcriptional regulation by RUNX3","Ethanol oxidation","Bi
osynthesis of DHA-derived SPMs","Toll Like Receptor 2 (TLR2) Cascade","Golgi-to-ER retrograde transport","MyD88 cascade initiated on plasma membrane","p53-Dependent G1 DNA Damage Response","Translatio
n of structural proteins","Post NMDA receptor activation events","Interleukin-12 signaling","Mitotic Anaphase","SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription","Activation of gene expression b
y SREBF (SREBP)","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of D-series resolvins","Toll Like Receptor TLR6:TLR2 Cascade","COPI-independent Golgi-to-ER retrograde traffic","MAP
 kinase activation","Stabilization of p53","Maturation of protein 3a","Activation of AMPK downstream of NMDARs","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","Nu
clear Envelope (NE) Reassembly","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","MAPK targets/ Nuclear events mediated by MAP kinases","Autodegradation of the E3 ubiquitin ligase COP1","Initia
tion of Nuclear Envelope (NE) Reformation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CA1,CA12,CA14,CA2,CA4,CA6,CA9,SELP}

> <broad_moa>
{"beta amyloid protein neurotoxicity inhibitor","PPAR receptor agonist"}

> <synonyms>
{"Gallic acid","3,4,5-Trihydroxybenzoic acid","3,4,5Trihydroxybenzoic acid",149-91-7,149917,gallate,"Benzoic acid, 3,4,5-trihydroxy-","Benzoic acid, 3,4,5trihydroxy","Gallic acid, tech.",GALOP,"Pyroga
llol-5-carboxylic acid","Pyrogallol5carboxylic acid","Kyselina gallova","HSDB 2117","3,4,5-Trihydroxybenzoate","3,4,5Trihydroxybenzoate",MFCD00002510,"CCRIS 5523",Gallic,T0877,NSC20103,210369,"GALLIC 
ACID"}

> <pdid>
PD002145

> <targets>
{}

> <classes>
{astringent,antineoplastic,antibacterial}

> <pubchem_cids>
{370}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 43 47  0  0  1  0            999 V2000
    7.7938   -3.0046    0.0000 C   0  0
    6.4946   -3.7543    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    3.8927   -4.7525    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1953   -1.5031    0.0000 O   0  0
   -5.1932   -3.0039    0.0000 C   0  0  2  0  0  0
   -3.8915   -3.7495    0.0000 O   0  0
   -3.8863   -5.2495    0.0000 C   0  0  2  0  0  0
   -2.5825   -5.9928    0.0000 C   0  0
   -1.2864   -5.2360    0.0000 O   0  0
    0.0175   -5.9792    0.0000 C   0  0  1  0  0  0
    0.0228   -7.4793    0.0000 O   0  0
    1.3244   -8.2248    0.0000 C   0  0  2  0  0  0
    1.3297   -9.7248    0.0000 C   0  0
    2.6209   -7.4702    0.0000 C   0  0  1  0  0  0
    3.9225   -8.2157    0.0000 O   0  0
    2.6156   -5.9703    0.0000 C   0  0  2  0  0  0
    3.4799   -5.4672    0.0000 O   0  0
    1.3140   -5.2248    0.0000 C   0  0  2  0  0  0
    1.3088   -3.7248    0.0000 O   0  0
   -5.1828   -6.0040    0.0000 C   0  0  1  0  0  0
   -5.1776   -7.5040    0.0000 O   0  0
   -6.4844   -5.2585    0.0000 C   0  0  2  0  0  0
   -7.7808   -6.0130    0.0000 O   0  0
   -6.4896   -3.7585    0.0000 C   0  0  1  0  0  0
   -7.7912   -3.0131    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  6 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 20 19  1  6
 20 21  1  0
 21 22  1  0
 22 23  1  6
 23 24  1  0
 25 24  1  6
 25 26  1  0
 26 27  1  0
 27 28  1  1
 27 29  1  0
 29 30  1  6
 29 31  1  0
 31 32  1  1
 31 33  1  0
 33 25  1  0
 33 34  1  1
 22 35  1  0
 35 36  1  1
 35 37  1  0
 37 38  1  6
 37 39  1  0
 39 20  1  0
 39 40  1  1
 18 41  1  0
 41 42  2  0
 42 14  1  0
 42 43  1  0
 43 10  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23758

> <plate>
PLATE 004

> <well>
G11

> <supplier_cmpd_name>
Diosmin

> <ctcr_id>
3178

> <supplier_cmpd_id>
T0878

> <smiles>
COc1ccc(cc1O)C2=CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@H]5O[C@H](C)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2

> <pd_targets>
{KMT2A,MEN1,AMPC,POLB,KDM1A,AURKB,AHR}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Transcription factor",Reader,Hydrolase,Eraser,Kinase,Bromodomain,"Lysine demethylase","Protein Kinase","Lysine-specific demethylase","Other protein kinase group","Other
 protein kinase AUR family"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","Chromatin modifying enzymes","Catalytic receptors","Aryl hydrocarbon receptor","1.14.11.- Histone demethylases","Receptor kinases","Other protein kinases","
Aurora kinase (Aur) family"}

> <pathway_reactome>
{"DNA Repair","Signal Transduction","Cell Cycle",Metabolism,"Base Excision Repair","Intracellular signaling by second messengers",Mitotic,"Biological oxidations","Resolution of Abasic Sites (AP sites)
","PIP3 activates AKT signaling","M Phase","Phase I - Functionalization of compounds","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","PTEN Regulation","Mitotic Metaphas
e and Anaphase","Cytochrome P450 - arranged by substrate type","PCNA-Dependent Long Patch Base Excision Repair","Regulation of PTEN gene transcription","Mitotic Anaphase","Endogenous sterols","Separat
ion of Sister Chromatids"}

> <broad_targets>
{AHR}

> <broad_moa>
{"aryl hydrocarbon receptor agonist","capillary stabilizing agent"}

> <synonyms>
{Spectrum_001563,Spectrum001563,Spectrum-001563,"Spectrum 001563",Spectrum2_000858,Spectrum2000858,Spectrum2-000858,"Spectrum2 000858",Spectrum3_001571,Spectrum3001571,Spectrum3-001571,"Spectrum3 0015
71",Spectrum4_000168,Spectrum4000168,Spectrum4-000168,"Spectrum4 000168",Spectrum5_001243,Spectrum5001243,Spectrum5-001243,"Spectrum5 001243",BSPBio_003102,BSPBio003102,BSPBio-003102,"BSPBio 003102",K
BioGR_000655,KBioGR000655,KBioGR-000655,"KBioGR 000655",KBioSS_002043,KBioSS002043,KBioSS-002043,"KBioSS 002043",DivK1c_000671,DivK1c000671,DivK1c-000671,"DivK1c 000671",SPECTRUM1503219,SPBio_000875,S
PBio000875,SPBio-000875,"SPBio 000875",HMS502B13,KBio1_000671,KBio1000671,KBio1-000671,"KBio1 000671",KBio2_002043,KBio2002043,KBio2-002043,"KBio2 002043",KBio2_004611,KBio2004611,KBio2-004611,"KBio2 
004611",KBio2_007179,KBio2007179,KBio2-007179,"KBio2 007179",KBio3_002602,KBio3002602,KBio3-002602,"KBio3 002602",NIN,1503219,DIOSMIN}

> <pdid>
PD001043

> <targets>
{Aryl Hydrocarbon Receptor}

> <classes>
{vascular protectant,Immunology/Inflammation}

> <pubchem_cids>
{5702226}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  9  9  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23759

> <plate>
PLATE 004

> <well>
H2

> <supplier_cmpd_name>
Nicotinic acid

> <ctcr_id>
3573

> <supplier_cmpd_id>
T0879

> <smiles>
OC(=O)c1cccnc1

> <pd_targets>
{HCAR2,ALDH1A1,GAA,APP,HCAR3,HCAR1,QPRT,NNMT}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Family A G protein-coupled receptor",Oxidoreductase,Hydrolase,Transferase,"Small molecule receptor (family A GPCR)","Carboxylic acid receptor","Hydroxycarboxylic acid rece
ptor"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","3.2.1.- Glycosidases","Hydroxycarboxylic acid receptors"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,Disease,"Immune System","Signaling by GPCR","Biological oxidations","Diseases of metabolism","Innate Immune System","Metabolism of vitamins and cofactors","GPCR ligan
d binding","Phase I - Functionalization of compounds","Diseases of carbohydrate metabolism","Toll-like Receptor Cascades","Metabolism of water-soluble vitamins and cofactors","Class A/1 (Rhodopsin-lik
e receptors)","Ethanol oxidation","Glycogen storage diseases","Toll Like Receptor 5 (TLR5) Cascade","Nicotinate metabolism","Hydroxycarboxylic acid-binding receptors","Glycogen storage disease type II
 (GAA)","MyD88 cascade initiated on plasma membrane","Nicotinamide salvaging","TAK1 activates NFkB by phosphorylation and activation of IKKs complex"}

> <broad_targets>
{DGAT2,HCAR1,HCAR2,HCAR3,NNMT,QPRT}

> <broad_moa>
{"NAD precursor","vitamin B"}

> <synonyms>
{"nicotinic acid",niacin,59-67-6,59676,"Pyridine-3-carboxylic acid","Pyridine3carboxylic acid","3-pyridinecarboxylic acid","3pyridinecarboxylic acid",3-Carboxypyridine,3Carboxypyridine,wampocap,Niaspa
n,Apelagrin,Pellagrin,Akotin,Daskil,Efacin,Pelonin,"Acidum nicotinicum",Linic,nicamin,nicobid,nicoca,T0879,SAM002554917,1500430,Prestw-881,"Nicotinic acid",CPD000059024,NIACIN,Niacin}

> <pdid>
PD001840

> <targets>
{}

> <classes>
{"vitamin (enzyme cofactor)",antihyperlipidemic}

> <pubchem_cids>
{117629482,938}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 11 12  0  0  1  0            999 V2000
   -2.2322    1.5121    0.0000 C   0  0
   -3.2310    0.3930    0.0000 C   0  0
   -4.6860    0.7580    0.0000 C   0  0
   -3.2310   -1.9430    0.0000 C   0  0  2  0  0  0
   -4.5628   -2.3141    0.0000 C   0  0
   -3.8642   -1.1134    0.0000 C   0  0
   -2.4451   -0.7641    0.0000 C   0  0  2  0  0  0
   -2.4728   -2.2638    0.0000 C   0  0
   -1.2226   -1.1134    0.0000 C   0  0
    0.1650   -0.5436    0.0000 O   0  0
   -1.8993   -2.3141    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  1
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  1
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11  4  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23760

> <plate>
PLATE 004

> <well>
H3

> <supplier_cmpd_name>
D-Camphor

> <ctcr_id>
2838

> <supplier_cmpd_id>
T0882

> <smiles>
CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2

> <pd_targets>
{TRPV1,TRPV3,TRPA1,TRPM8,ALDH1A1,LMNA,ACHE,CAMC,MAPT,RORC}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Transient receptor potential channel",Enzyme,"Other nuclear protein",Oxidoreductase,Hydrolase,"Cytochrome P450","Cytochrome P450 CAM family","Other cytosoli
c protein","Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Transient Receptor Potential channels",Enzymes,"Acetylcholine turnover",Receptors,"Nuclear hormone receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Transport of small molecules","Ion channel transport","Stimuli-sensing channels","TRP channels",Metabolism,"Cell Cycle","Biological oxidations",Mitotic,"Metabolism of lipids","Phase I - Functionaliz
ation of compounds","M Phase","Phospholipid metabolism","Ethanol oxidation","Mitotic Metaphase and Anaphase","Glycerophospholipid biosynthesis","Mitotic Anaphase","Synthesis of PC","Nuclear Envelope (
NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation","Neuronal System","Gene expression (Transcription)","Transmission across Chemical Synapses","RNA Polymerase II Transcription","Neurotr
ansmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway","Activation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX3","Post NMDA recept
or activation events","RUNX3 Regulates Immune Response and Cell Migration","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
{TRPV1}

> <broad_moa>
{"TRPV activator"}

> <synonyms>
{D-CAMPHOR,DCAMPHOR,(+)-Camphor,(+)Camphor,(R)-Camphor,(R)Camphor,(R)-(+)-Camphor,(R)(+)Camphor,464-49-3,464493,"(1R,4R)-1,7,7-trimethylbicyclo(2.2.1)heptan-2-one","(1R,4R)1,7,7trimethylbicyclo(2.2.1)
heptan2one",(1R)-(+)-Camphor,(1R)(+)Camphor,(+)-Bornan-2-one,(+)Bornan2one,DL-Camphor,DLCamphor,"(1R,4R)-camphor","(1R,4R)camphor",Camphor(D),"Camphor (1R)",Camphora,d-2-Bornanone,d2Bornanone,(+)-2-Bo
rnanone,(+)2Bornanone,T0882,T2952,TMS2262,1500156,D-Camphor,Camphor,(-)-CAMPHOR,"CAMPHOR (1R)"}

> <pdid>
PD002447

> <targets>
{Influenza Virus,TRP Channel}

> <classes>
{analgesic,antiinfective,antipruritic,Anti-infection,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{159055}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  8  7  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 S   0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.4992    0.7496    0.0000 O   0  0
    6.4989   -0.7502    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  5  8  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23761

> <plate>
PLATE 004

> <well>
H4

> <supplier_cmpd_name>
Homotaurine

> <ctcr_id>
3226

> <supplier_cmpd_id>
T0883

> <smiles>
NCCC[S](O)(=O)=O

> <pd_targets>
{HBB,GMNN,LMNA,TP53,ALDH1A1,MAPK1,TSHR,THPO,PMP22,IMPA1,APP,GABBR1,GABBR2,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ}

> <pathway_gtopdb>
{"Secreted protein","Unclassified protein","Other nuclear protein","Transcription factor",Enzyme,"Membrane receptor","Ion channel",Oxidoreductase,Kinase,"Family A G protein-coupled receptor",Hydrolase
,"Family C G protein-coupled receptor","Ligand-gated ion channel","Protein Kinase","Peptide receptor (family A GPCR)","Small molecule receptor (family C GPCR)","GABA-A receptor","CMGC protein kinase g
roup","Glycohormone receptor","Neurotransmitter receptor (family C GPCR)","CMGC protein kinase MAPK family","GABA-B receptor","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","G protein-coupled receptors","Inositol phosphate turnover","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Glycoprotein hormone receptors","Inositol monopho
sphatase","GABA<sub>B</sub> receptors","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Immune System","Cell Cycle",Metabolism,Disease,Hemostasis,"Developmental Biology","Neuronal System","Innate Immune System",Mitotic,"Cell Cycle Checkpoints","Biological oxidations","Infectious diseas
e","Platelet activation","signaling and aggregation","Nervous system development","Inositol phosphate metabolism","Transmission across Chemical Synapses","Neutrophil degranulation","Mitotic G1 phase a
nd G1/S transition","M Phase","G1/S DNA Damage Checkpoints","Phase I - Functionalization of compounds","Toll-like Receptor Cascades","Leishmania infection","Platelet Aggregation (Plug Formation)","EGR
2 and SOX10-mediated initiation of Schwann cell myelination","Synthesis of IP2",IP,"and Ins in the cytosol","Neurotransmitter receptors and postsynaptic signal transmission","G1/S Transition","Mitotic
 Metaphase and Anaphase","p53-Dependent G1/S DNA damage checkpoint","Ethanol oxidation","Toll Like Receptor 5 (TLR5) Cascade","Leishmania parasite growth and survival","GABA receptor activation","Acti
vation of the pre-replicative complex","Mitotic Anaphase","p53-Dependent G1 DNA Damage Response","MyD88 cascade initiated on plasma membrane","Anti-inflammatory response favouring Leishmania parasite 
infection","GABA B receptor activation","Nuclear Envelope (NE) Reassembly","Stabilization of p53","MAP kinase activation","ADORA2B mediated anti-inflammatory cytokines production","TAK1 activates NFkB
 by phosphorylation and activation of IKKs complex","Activation of GABAB receptors","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin ligase COP1","MAPK targets/ N
uclear events mediated by MAP kinases","Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{APP}

> <broad_moa>
{"beta amyloid protein neurotoxicity inhibitor"}

> <synonyms>
{Homotaurine,Tramiprosate,"3-Amino-1-propanesulfonic acid","3Amino1propanesulfonic acid",3687-18-1,3687181,"3-aminopropane-1-sulfonic acid","3aminopropane1sulfonic acid","3-aminopropanesulphonic acid"
,"3aminopropanesulphonic acid",Alzhemed,3APS,"1-Propanesulfonic acid, 3-amino-","1Propanesulfonic acid, 3amino",Cerebril,NC-758,NC758,C3H9NO3S,3-Aminopropanesulf,3Aminopropanesulf,T0883,1501125,"3-AMI
NOPROPANESULPHONIC ACID"}

> <pdid>
PD001887

> <targets>
{Amyloid-²}

> <classes>
{antibacterial,GABA agonist,Neuronal Signaling}

> <pubchem_cids>
{1646,6991996}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 23 22  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   20.7998    0.0000    0.0000 C   0  0
   22.0998    0.7500    0.0000 C   0  0
   23.3998    0.0000    0.0000 C   0  0
   24.6998    0.7500    0.0000 C   0  0
   25.9998    0.0000    0.0000 C   0  0
   27.2998    0.7500    0.0000 C   0  0
   28.5991    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23762

> <plate>
PLATE 004

> <well>
H5

> <supplier_cmpd_name>
Behenic alcohol

> <ctcr_id>
1405

> <supplier_cmpd_id>
T0884

> <smiles>
CCCCCCCCCCCCCCCCCCCCCCO

> <pd_targets>
{GB,GC,GD,GE,GG,GH,GI,GJ,GK,GL,GM,GN,LMNA,KMT2A,MEN1,FTL,ALDH1A1,HSD17B10,GJB4,GJE1,GJB7,GJD4,GJB2,GJA1,GJC1,GJB6,GJC3,GJA3,GJC2,GJA8,GJA9,GJA10,GJB3,GJB5,GJD3,GJB1,GJD2,GJA4,GJA5}

> <pathway_gtopdb>
{"Surface antigen","Other nuclear protein","Epigenetic regulator",Reader,Bromodomain,"Unclassified protein",Enzyme,Oxidoreductase}

> <pathway_chembl>
{"Ion channels","Other ion channels","Connexins and Pannexins"}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation","Vesicle-mediated transport","M
embrane Trafficking","trans-Golgi Network Vesicle Budding","Golgi Associated Vesicle Biogenesis",Metabolism,"Biological oxidations","Metabolism of amino acids and derivatives","Phase I - Functionaliza
tion of compounds","Branched-chain amino acid catabolism","Gap junction trafficking and regulation","Ethanol oxidation","Gap junction trafficking","Gap junction assembly","Oligomerization of connexins
 into connexons","Transport of connexons to the plasma membrane","Microtubule-dependent trafficking of connexons from Golgi to the plasma membrane"}

> <broad_targets>
{GJA1,GJA10,GJA3,GJA4,GJA5,GJA8,GJA9,GJB1,GJB2,GJB3,GJB4,GJB5,GJB6,GJB7,GJC1,GJC2,GJC3,GJD2,GJD3,GJD4,GJE1}

> <broad_moa>
{}

> <synonyms>
{1-DOCOSANOL,1DOCOSANOL,Docosanol,docosan-1-ol,docosan1ol,"Behenyl alcohol",661-19-8,661198,"Behenic alcohol",Abreva,n-Docosanol,nDocosanol,"Docosyl alcohol",Tadenan,Lidavol,"Lanette 22",Lidakol,"Sten
ol 1822","Stenol 1822A","Docosanol (USAN)","Nacol 22-97","Nacol 2297","IK 2","NAA 422","NSC 8407",3,T0884,T3761,T3252,T3764,1505729,1-Octacosanol,Triacontanol,Miraculan,DOCOSANOL}

> <pdid>
PD000308

> <targets>
{}

> <classes>
{antiviral}

> <pubchem_cids>
{12620}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 14 12  0  0  1  0            999 V2000
    7.5987    0.0016    0.0000 Cl  0  5
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0031    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
    5.0987    0.0016    0.0000 H   0  3
  3  2  1  6
  3  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  1  0
  7 10  1  0
 10 11  1  6
 10 12  1  0
 12  3  1  0
 12 13  1  1
M  CHG  2   1  -1  14   1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23763

> <plate>
PLATE 004

> <well>
H6

> <supplier_cmpd_name>
D(+)-Glucose

> <ctcr_id>
4298

> <supplier_cmpd_id>
T0887

> <smiles>
[Cl-].N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O.[H+]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{IL1B}

> <broad_moa>
{"glycosylated protein precursor"}

> <synonyms>
{"glu-cosamine hydrochloride","glucosamine hydrochloride","3h-glucosamine hydrochloride","3hglucosamine hydrochloride",SCHEMBL21212,SPECTRUM1500316,HMS1920B13,Pharmakon1600-01500316,Pharmakon160001500
316,CCG-39600,CCG39600,NSC757051,NSC-757051,T4869,T4884,T0591,T0887,T4812,T0592,1500316,D-(+)-ALLOSE,±-D-Glucose,Alpha-D-galactose,D(+)-Glucose,D-Mannose,Mannose,"GLUCOSAMINE HYDROCHLORIDE"}

> <pdid>
PD159046

> <targets>
{Endogenous Metabolite}

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

> <pubchem_cids>
{9859210,11031243}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.1904   -2.6376    0.0000 C   0  0
   -4.6588   -2.9478    0.0000 C   0  0
   -5.6608   -1.8315    0.0000 O   0  0
   -5.1253   -4.3743    0.0000 C   0  0
   -6.5929   -4.6844    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 10 16  1  0
 16  7  2  0
 16 17  1  0
 17  2  1  0
 17 18  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23764

> <plate>
PLATE 004

> <well>
H7

> <supplier_cmpd_name>
Diprophylline

> <ctcr_id>
4616

> <supplier_cmpd_id>
T0892

> <smiles>
CN1C(=O)N(C)c2ncn(CC(O)CO)c2C1=O

> <pd_targets>
{AMPC,PDE3A,PDE4A,PDE4B,PDE4C,PDE4D,ADORA1,ADORA2A,LMNA}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Other nuclear protein",Hydrolase,Phosphodiesterase,"Family A G protein-coupled receptor","Phosphodiesterase 3","Phosphodiesterase 4","Small molecule receptor (family A GPC
R)","Phosphodiesterase 3A","Phosphodiesterase 4A","Phosphodiesterase 4B","Phosphodiesterase 4C","Phosphodiesterase 4D","Nucleotide-like receptor (family A GPCR)","Adenosine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Cyclic nucleotide turnover/signalling","G protein-coupled receptors",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)","Adenosine receptors"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Cell Cycle","Signaling by GPCR","Infectious disease",Mitotic,"GPCR downstream signalling","GPCR ligand binding","Leishmania infection","M Phase","G alpha (s) signalling
 events","G alpha (i) signalling events","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","Opioid Signalling","Nucleotide-like (puriner
gic) receptors","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","DARPP-32 events","Adenosine P1 receptors","ADORA2B mediated anti-inflammatory cytokines product
ion","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{PDE4A}

> <broad_moa>
{"adenosine receptor antagonist","phosphodiesterase inhibitor"}

> <synonyms>
{dyphylline,Diprophylline,479-18-5,479185,"7-(2,3-Dihydroxypropyl)theophylline","7(2,3Dihydroxypropyl)theophylline",Diphylline,Lufyllin,Neothylline,Diprophyllin,Glyphylline,Aristophyllin,Diprofilline,
Dipropylline,Neutrafillina,Neutraphyllin,Neutraphylline,Neutroxantina,Propy,T0892,1500269,Prestw-33,DYPHYLLINE}

> <pdid>
PD002354

> <targets>
{}

> <classes>
{bronchodilator,"PDE inhibitor",vasodilator}

> <pubchem_cids>
{3182}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 21 19  0  0  0  0            999 V2000
   10.0987    3.7983    0.0000 H   0  3
    7.5987    3.7983    0.0000 Cl  0  5
    5.0987    3.7983    0.0000 Cl  0  5
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0039    0.0000 N   0  3
   -1.3786    3.8595    0.0000 C   0  0
   -1.8372    5.2877    0.0000 S   0  0
   -3.3372    5.2929    0.0000 C   0  0
   -4.2111    6.5099    0.0000 C   0  0
   -3.5939    7.8779    0.0000 C   0  0
   -4.4689    9.0963    0.0000 O   0  0
   -3.8056    3.8679    0.0000 C   0  0
   -5.2311    3.4009    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 N   0  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 13 17  2  0
 17 10  1  0
 17 18  1  0
  8 19  1  0
 19 20  1  0
 19 21  2  0
 21  5  1  0
M  CHG  4   1   1   2  -1   3  -1  10   1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23765

> <plate>
PLATE 004

> <well>
H8

> <supplier_cmpd_name>
Thiamine hydrochloride

> <ctcr_id>
1649

> <supplier_cmpd_id>
T0894

> <smiles>
[H+].[Cl-].[Cl-].Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1

> <pd_targets>
{ALD,AMPC,TGR,CA1,THIB,HSP90AA1,CA2,CA6,TPK1}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein",Hydrolase,Lyase,Transferase}

> <pathway_chembl>
{Enzymes,"Other protein targets","Carbonic anhydrases","Heat shock proteins"}

> <pathway_reactome>
{"Immune System","Cell Cycle","Transport of small molecules",Metabolism,"Cytokine Signaling in Immune system",Mitotic,"O2/CO2 exchange in erythrocytes","Reversible hydration of carbon dioxide","Metabo
lism of vitamins and cofactors","Signaling by Interleukins","Mitotic G2-G2/M phases","Erythrocytes take up carbon dioxide and release oxygen","Metabolism of water-soluble vitamins and cofactors","Inte
rleukin-12 family signaling","G2/M Transition","Vitamin B1 (thiamin) metabolism","Interleukin-12 signaling","Centrosome maturation","Gene and protein expression by JAK-STAT signaling after Interleukin
-12 stimulation","Loss of proteins required for interphase microtubule organization from the centrosome","Loss of Nlp from mitotic centrosomes"}

> <broad_targets>
{SLC19A2,SLC19A3,TPK1}

> <broad_moa>
{"vitamin B"}

> <synonyms>
{"vitamin B1",AKOS015896335,"THIAMINE HYDROCHLORIDE",67-03-8,67038,"Aneurine hydrochloride","Thiamine HCL","Vitamin B1 hydrochloride","Thiamine chloride hydrochloride","Betalin S","Thiamine dichloride
",Beatine,Begiolan,Benerva,Bethiazine,T0894,Prestw-631,"Thiamine hydrochloride"}

> <pdid>
PD010200

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{46856306,6202,517305}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 34 36  0  0  1  0            999 V2000
    7.6961    2.6232    0.0000 Cl  0  0
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    3.8976   -0.7553    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0  1  0  0  0
    3.8971    0.7500    0.0000 O   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0031    0.0000 O   0  0
   -3.8976   -0.7554    0.0000 N   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 O   0  0
    2.5980    6.0000    0.0000 C   0  0
    2.5980    7.5000    0.0000 C   0  0
    1.2990    8.2500    0.0000 O   0  0
    3.8971    8.2500    0.0000 C   0  0
    5.1961    7.5000    0.0000 C   0  0
    5.1961    6.0000    0.0000 C   0  0
    3.8971    5.2500    0.0000 C   0  0
    3.8971    3.7500    0.0000 C   0  0  2  0  0  0
    3.8617    2.2505    0.0000 C   0  0
    5.1782    4.5303    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  5  3  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13  6  1  0
 13 14  1  6
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  3
 18  5  1  0
 18 19  1  0
 17 20  1  0
 20 21  2  0
 20 22  1  0
 10 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 25  1  0
 31 32  1  0
 32  9  1  0
 32 33  1  6
 32 34  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23766

> <plate>
PLATE 004

> <well>
H9

> <supplier_cmpd_name>
Oxytetracycline

> <ctcr_id>
3347

> <supplier_cmpd_id>
T0895

> <smiles>
Cl.CN(C)[C@H]1C2[C@@H](O)C3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N)C(=O)c4c(O)cccc4[C@@]3(C)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{oxytetracycline,Terramycin,Oxyterracine,Oxytetracyclin,Oxymycin,Terrafungine,79-57-2,79572,Oxyterracin,Oxitetraciclina,Oxitetracyclin,Adamycin,Biostat,Geomycin,Ryomycin,Oxitetracyclinum,Oxytetracycli
num,"Oxytetracycline (anhydrous)",Oxyterracyne,1500457,OXYTETRACYCLINE}

> <pdid>
PD009901

> <targets>
{Antibiotic,Bacterial,Endogenous Metabolite,HSV}

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

> <pubchem_cids>
{54675779}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 22 25  0  0  1  0            999 V2000
    2.6640   -0.1280    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 O   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    2.2500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0
    3.8900   -1.4008    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  6  4  1  1
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16  6  1  0
 16 10  1  0
 16 17  1  1
  7 18  1  0
 18  2  1  0
 18 19  1  1
 19 20  1  0
 20 21  1  0
 21  2  1  0
 21 22  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23767

> <plate>
PLATE 004

> <well>
H10

> <supplier_cmpd_name>
Adrenosterone

> <ctcr_id>
3727

> <supplier_cmpd_id>
T2207

> <smiles>
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O

> <pd_targets>
{POLB,AMPC}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{"DNA Repair","Base Excision Repair","Resolution of Abasic Sites (AP sites)","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","PCNA-Dependent Long Patch Base Excision Rep
air"}

> <broad_targets>
{HSD11B1,HSD11B2}

> <broad_moa>
{"11-beta hydroxysteroid dehydrogenase inhibitor"}

> <synonyms>
{ADRENOSTERONE,382-45-6,382456,"Androst-4-ene-3,11,17-trione","Androst4ene3,11,17trione","Reichstein's substance G",11-Oxoandrostenedione,11Oxoandrostenedione,11-Ketoandrostenedione,11Ketoandrostenedi
one,Andrenosterone,11-Oxy-4-androstenedione,11Oxy4androstenedione,"4-Androstene-3,11,17-trione","4Androstene3,11,17trione",11-Keto-androstenedione,UNII-AE4E9102GY,UNIIAE4E9102GY,11-OX,11OX,T2207,Prest
w-899,Adrenosterone}

> <pdid>
PD000112

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{223997}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 14 14  0  0  0  0            999 V2000
    4.9133   -2.5627    0.0000 Cl  0  0
   -1.2250   -6.6252    0.0000 N   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  5  1  0
 14  8  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23768

> <plate>
PLATE 004

> <well>
H11

> <supplier_cmpd_name>
Serotonin hydrochloride

> <ctcr_id>
2903

> <supplier_cmpd_id>
T2209

> <smiles>
Cl.NCCc1c[nH]c2ccc(O)cc12

> <pd_targets>
{CYP2D6,HTR1A,MAPT,NFO,AMPC,ALD,NPSR1,HTR1E,HTR1F,HTR4,HTR2A,HTR2C,HTR5A,HTR7,HTR6,HTR2B,HTR3A,HTR3B,HTR1D,HTR1B,HTR5B,CYP3A4,SLC6A4,DRD3,ADORA3,CYP1A2,RECQL,TSHR,CHRM1,SLC18A2,NQO2,DRD2,HTR3C,HTR3D,H
TR3E,SLC6A3,DRD5,CYP2C9,ADRA1A,SLC22A3,SLC36A1}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Other cytosolic protein","Ion channel",Transporter,"Cytochrome P450","Family A G protein-coupled receptor",Hydrolase,"Ligand-gated ion channel","Electrochemical transporte
r",Oxidoreductase,"Cytochrome P450 family 2","Small molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","5HT3 receptor","Cytochrome P450 family 3","SLC superfamily of solute carriers
","Cytochrome P450 family 1","Cytochrome P450 family 2D","Monoamine receptor","Short peptide receptor (family A GPCR)","Cytochrome P450 family 3A","SLC06 neurotransmitter transporter family","Nucleoti
de-like receptor (family A GPCR)","Cytochrome P450 family 1A","Glycohormone receptor","SLC18 family of vesicular amine transporters","Cytochrome P450 family 2C","SLC22 family of organic cation and ani
on transporters","SLC36 family of proton-coupled amino acid transporters","Cytochrome P450 2D6","Serotonin receptor","Neuropeptide receptor","Dopamine receptor","Cytochrome P450 3A4","Adenosine recept
or","Cytochrome P450 1A1","Acetylcholine receptor","Cytochrome P450 2C9","Adrenergic receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels",Transporters,"Cytochrome P450","G protein-coupled receptors","Ligand-gated ion channels","SLC superfamily of solute carriers","CYP2 family: drug metabolising subset",
"5-Hydroxytryptamine receptors","Neuropeptide S receptor","5-HT<sub>3</sub> receptors","Dopamine receptors","CYP3 family","SLC6 neurotransmitter transporter family","Adenosine receptors","CYP1 family"
,"Glycoprotein hormone receptors","Acetylcholine receptors (muscarinic)","SLC18 family of vesicular amine transporters",Adrenoceptors,"SLC22 family of organic cation and anion transporters","SLC36 fam
ily of proton-coupled amino acid transporters","Monoamine transporter subfamily","Organic cation transporters (OCT)"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Neuronal System",Disease,"Transport of small molecules","Biological oxidations","Signaling by GPCR","Transmission across Chemical Synapses","Infectious disease","Met
abolism of lipids","Disorders of transmembrane transporters","SLC-mediated transmembrane transport","Phase I - Functionalization of compounds","GPCR ligand binding","Neurotransmitter receptors and pos
tsynaptic signal transmission","Leishmania infection","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter clearance","Neurotransmitter release cycle","SLC transporter disorde
rs","Transport of bile salts and organic acids","metal ions and amine compounds","Transport of inorganic cations/anions and amino acids/oligopeptides","Cytochrome P450 - arranged by substrate type","C
lass A/1 (Rhodopsin-like receptors)","Activation of NMDA receptors and postsynaptic events","Leishmania parasite growth and survival","Biosynthesis of DHA-derived SPMs","Serotonin clearance from the s
ynaptic cleft","Dopamine Neurotransmitter Release Cycle","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Organic cation/anion/zwitterion transport","Amino acid transport across the 
plasma membrane",Xenobiotics,"Amine ligand-binding receptors","Post NMDA receptor activation events","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of maresins","Nu
cleotide-like (purinergic) receptors","Organic cation transport","CYP2E1 reactions","Serotonin receptors","Activation of AMPK downstream of NMDARs","ADORA2B mediated anti-inflammatory cytokines produc
tion","Biosynthesis of maresin-like SPMs","Dopamine receptors","Adenosine P1 receptors","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Muscarinic acetylcholine receptors",Adrenoce
ptors}

> <broad_targets>
{DRD1,DRD5,HTR1A,HTR1B,HTR1D,HTR1E,HTR1F,HTR2A,HTR2B,HTR2C,HTR3A,HTR3B,HTR4,HTR5A,HTR6,HTR7,SLC36A1}

> <broad_moa>
{"growth factor receptor activator"}

> <synonyms>
{"Serotonin hydrochloride",153-98-0,153980,"5-Hydroxytryptamine hydrochloride","5Hydroxytryptamine hydrochloride","Serotonin HCl","3-(2-aminoethyl)-1H-indol-5-ol hydrochloride","3(2aminoethyl)1Hindol5
ol hydrochloride","5-Hydroxytryptamine HCl","5Hydroxytryptamine HCl","1H-Indol-5-ol, 3-(2-aminoethyl)-, monohydrochloride","1HIndol5ol, 3(2aminoethyl), monohydrochloride",UNII-GKN429M9VS,UNIIGKN429M9V
S,T2209,Prestw-481}

> <pdid>
PD013329

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{160436,60209195,11469926}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 45 52  0  0  1  0            999 V2000
   -2.8371   -6.0314    0.0000 C   0  0
   -1.5699   -6.8341    0.0000 O   0  0
   -0.2400   -6.1400    0.0000 C   0  0
    1.2000   -6.9600    0.0000 C   0  0
    2.5800   -6.1000    0.0000 C   0  0
    2.5700   -4.6300    0.0000 C   0  0
    3.9000   -3.6700    0.0000 C   0  0
    4.4100   -2.2700    0.0000 C   0  0  1  0  0  0
    5.9300   -2.2000    0.0000 N   0  0
    6.7647   -3.4463    0.0000 C   0  0
    6.5600   -0.8500    0.0000 C   0  0
    5.7700    0.4000    0.0000 C   0  0
    4.2000    0.2800    0.0000 C   0  0
    3.3400    1.6600    0.0000 C   0  0
    1.9100    1.5700    0.0000 C   0  0
    0.7150    2.4793    0.0000 O   0  0
   -0.2075    2.0934    0.0000 C   0  0
    1.2400    0.2800    0.0000 C   0  0
   -1.5500    0.7500    0.0000 O   0  0
   -1.5300    2.9000    0.0000 C   0  0
   -0.3100    3.6400    0.0000 C   0  0
    1.0800    3.2100    0.0000 O   0  0
    1.8700    4.3600    0.0000 C   0  0
    1.0800    5.4800    0.0000 O   0  0
   -0.3100    5.0700    0.0000 C   0  0
   -1.5300    5.7800    0.0000 C   0  0
   -2.7700    5.0700    0.0000 C   0  0
   -4.0300    5.7800    0.0000 C   0  0
   -5.2500    5.0700    0.0000 C   0  0
   -5.2500    3.6400    0.0000 N   0  0
   -6.5571    2.9041    0.0000 C   0  0
   -4.0300    2.9000    0.0000 C   0  0  1  0  0  0
   -4.7500    1.3100    0.0000 C   0  0
   -3.9100   -0.2400    0.0000 C   0  0
   -4.4500   -1.6300    0.0000 C   0  0
   -3.5500   -2.8100    0.0000 C   0  0
   -2.0000   -2.5800    0.0000 C   0  0
   -1.5000   -3.9600    0.0000 O   0  0
   -0.2200   -4.7200    0.0000 C   0  0
    1.0100   -3.9100    0.0000 C   0  0
   -1.4500   -1.2200    0.0000 C   0  0
   -2.4500    0.0000    0.0000 C   0  0
   -2.7700    3.6400    0.0000 C   0  0
    2.0200   -1.0100    0.0000 C   0  0
    3.6200   -0.9400    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  6
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39  3  1  0
 39 40  2  0
 40  6  1  0
 37 41  1  0
 41 42  2  0
 42 34  1  0
 32 43  1  0
 43 20  1  0
 43 27  2  0
 18 44  1  0
 44 45  2  0
 45  8  1  0
 45 13  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23769

> <plate>
PLATE 005

> <well>
A2

> <supplier_cmpd_name>
Cepharanthine

> <ctcr_id>
5862

> <supplier_cmpd_id>
T0131

> <smiles>
COc1ccc2C[C@H]3N(C)CCc4cc(OC)c(Oc5c6OCOc6cc7CCN(C)[C@@H](Cc8ccc(Oc1c2)cc8)c57)cc34

> <pd_targets>
{MAPT,TPR,KDM4E,RORC,KMT2A,MEN1,MAPK1,CYP3A4}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,"Epigenetic regulator","Transcription factor",Protease,Oxidoreductase,Eraser,"Nuclear receptor",Reader,Kinase,"Cytochrome P450","Cysteine protease","Lysine demethylas
e","Nuclear hormone receptor subfamily 1",Bromodomain,"Protein Kinase","Cytochrome P450 family 3","Cysteine protease CA clan","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group F"
,"CMGC protein kinase group","Cytochrome P450 family 3A","Cysteine protease C1A family","Nuclear hormone receptor subfamily 1 group F member 3","CMGC protein kinase MAPK family","Cytochrome P450 3A4",
"CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","Nuclear hormone receptors","Kinases (EC 2.7.x.x)","Cytochrome P450","1.14.11.- Histone demethylases","1F. Retinoic acid-related orphans","CMGC: Contai
ning CDK",MAPK,GSK3,"CLK families","CYP3 family","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Neuronal System","Gene expression (Transcription)","Immune System",Metabolism,"Transmission across Chemical Synapses","RNA Polymerase II Transcription","Innate Immune System","Metabolism of lipids",
"Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway","Toll-like Receptor Cascades","Biosynthesis of specialized proresolving mediators (SPMs)","Activation 
of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX3","Toll Like Receptor 5 (TLR5) Cascade","Biosynthesis of DHA-derived SPMs","Post NMDA receptor activation events","RUNX3 
Regulates Immune Response and Cell Migration","MyD88 cascade initiated on plasma membrane","Biosynthesis of maresins","Activation of AMPK downstream of NMDARs","MAP kinase activation","Biosynthesis of
 maresin-like SPMs","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{}

> <broad_moa>
{"NFkB pathway inhibitor"}

> <synonyms>
{CEPHARANTHINE,481-49-2,481492,Cepharanthin,(+)-Cepharanthine,(+)Cepharanthine,O-Methylcepharanoline,OMethylcepharanoline,Cepharantin,"Cepharanthine (JAN)",UNII-7592YJ0J6T,UNII7592YJ0J6T,"6',12'-Dimet
hoxy-2,2'-dimethyl-6,7-(methylenebis(oxy))oxyacanthan","6',12'Dimethoxy2,2'dimethyl6,7(methylenebis(oxy))oxyacanthan",CHEBI:3546,7592YJ0J6T,NSC623442,"ecaene (non-pr","ecaene (nonpr",T0131,1505322,Cep
haranthine}

> <pdid>
PD000940

> <targets>
{Apoptosis,Autophagy,HIV}

> <classes>
{hepatoprotectant,antineoplastic,radiopropective,Anti-infection,Apoptosis,Autophagy}

> <pubchem_cids>
{10206}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 27 29  0  0  1  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5973    1.5031    0.0000 O   0  0
   -2.5951    3.0039    0.0000 C   0  0  2  0  0  0
   -1.2935    3.7495    0.0000 O   0  0
   -1.2883    5.2495    0.0000 C   0  0  2  0  0  0
    0.0156    5.9928    0.0000 C   0  0
    1.3109    5.2364    0.0000 O   0  0
   -2.5848    6.0040    0.0000 C   0  0  1  0  0  0
   -2.5796    7.5040    0.0000 O   0  0
   -3.8864    5.2585    0.0000 C   0  0  2  0  0  0
   -5.1828    6.0129    0.0000 O   0  0
   -3.8915    3.7585    0.0000 C   0  0  1  0  0  0
   -5.1932    3.0130    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.3114   -2.9665    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -3.8794   -1.4442    0.0000 C   0  0
   -4.8817   -2.5602    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  6
 10  9  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  1
 13 14  1  0
 12 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  1
 17 19  1  0
 19 10  1  0
 19 20  1  6
  8 21  1  0
 21 22  1  0
 22  5  1  0
 22 23  1  1
 23 24  1  0
 24 25  2  3
 21 25  1  1
 25 26  1  0
 26 27  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23770

> <plate>
PLATE 005

> <well>
A3

> <supplier_cmpd_name>
Geniposide

> <ctcr_id>
7215

> <supplier_cmpd_id>
T2212

> <smiles>
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]3[C@@H]1CC=C3CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{GLP1R}

> <broad_moa>
{"GLP receptor agonist"}

> <synonyms>
{Geniposide,24512-63-8,24512638,Jasminoidin,UNII-145295QLXY,UNII145295QLXY,CHEBI:5299,145295QLXY,169799-41-1,169799411,"Genipin 1-glucoside","Genipin 1glucoside",CHEMBL462894,"Geniposide, >=98 (HPLC)"
,AOB5625,HMS3884F17,ZINC3882101,BDBM50478840,MFCD16036219,s2411,AKOS025311228,CCG-268498,CCG268498,MCULE-3871054229,MCULE3871054229,S2411}

> <pdid>
PD011967

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{107848}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    1.2443   -5.8182    0.0000 N   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 C   0  0
   -2.6933   -6.3162    0.0000 O   0  0
   -0.7603   -8.0518    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  4  1  0
 13  7  1  0
  2 14  1  0
 14 15  1  0
 14 16  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23771

> <plate>
PLATE 005

> <well>
A4

> <supplier_cmpd_name>
L-5-Hydroxytryptophan

> <ctcr_id>
6708

> <supplier_cmpd_id>
T1379

> <smiles>
NC(Cc1c[nH]c2ccc(O)cc12)C(O)=O

> <pd_targets>
{MAPT,PMP22,HSD17B10,LMNA,TSHR,NS1,CYP3A4,HTR4,HTR3A,HTR3B,ALDH1A1,ALD,HTR7,HTR2A,RORC,ALOX15,AMPC,NPSR1,NFKB1,BLM,CHRM1,KDM4E,HTR2C,HTR2B,MTOR,HTR1A,SLC36A2,SLC36A1}

> <pathway_gtopdb>
{"Other cytosolic protein","Unclassified protein",Enzyme,"Other nuclear protein","Membrane receptor","Ion channel","Transcription factor","Epigenetic regulator",Transporter,Oxidoreductase,"Family A G 
protein-coupled receptor","Cytochrome P450","Ligand-gated ion channel","Nuclear receptor",Hydrolase,Eraser,Kinase,"Electrochemical transporter","Peptide receptor (family A GPCR)","Cytochrome P450 fami
ly 3","Small molecule receptor (family A GPCR)","5HT3 receptor","Nuclear hormone receptor subfamily 1","Lysine demethylase","Protein Kinase","SLC superfamily of solute carriers","Glycohormone receptor
","Cytochrome P450 family 3A","Monoamine receptor","Nuclear hormone receptor subfamily 1 group F","Short peptide receptor (family A GPCR)","Jumonji domain-containing","Atypical protein kinase group","
SLC36 family of proton-coupled amino acid transporters","Cytochrome P450 3A4","Serotonin receptor","Nuclear hormone receptor subfamily 1 group F member 3","Neuropeptide receptor","Acetylcholine recept
or","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels",Transporters,"G protein-coupled receptors","Cytochrome P450","Ligand-gated ion channels","Nuclear hormone receptors","Eicosanoid turnover","Chromatin modifying enzyme
s","Kinases (EC 2.7.x.x)","SLC superfamily of solute carriers","Glycoprotein hormone receptors","CYP3 family","5-Hydroxytryptamine receptors","5-HT<sub>3</sub> receptors","1F. Retinoic acid-related or
phans",Lipoxygenases,"Neuropeptide S receptor","Acetylcholine receptors (muscarinic)","1.14.11.- Histone demethylases",Atypical,"SLC36 family of proton-coupled amino acid transporters","Phosphatidyl i
nositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Neuronal System","Developmental Biology",Metabolism,"Cell Cycle",Disease,"Signal Transduction","Gene expression (Transcription)","Immune System","DNA Repair","Transport of small molecules","Transmis
sion across Chemical Synapses","Nervous system development","Metabolism of amino acids and derivatives",Mitotic,"Infectious disease","Metabolism of lipids","Biological oxidations","Signaling by GPCR",
"RNA Polymerase II Transcription","Cytokine Signaling in Immune system","DNA Double-Strand Break Repair","Disorders of transmembrane transporters","SLC-mediated transmembrane transport","Neurotransmit
ter receptors and postsynaptic signal transmission","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Branched-chain amino acid catabolism","M Phase","Leishmania infection","Biosynthes
is of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","GPCR ligand binding","Generic Transcription Pathway","Signaling by Interleukins","Homology Directed Repair"
,"SLC transporter disorders","Transport of inorganic cations/anions and amino acids/oligopeptides","Activation of NMDA receptors and postsynaptic events","Mitotic Metaphase and Anaphase","Leishmania p
arasite growth and survival","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Class A/1 (Rhodopsin-like receptors)","Transcriptional regulation by RUNX3","Biosynthesis of DPA-derived SPMs","Int
erleukin-1 family signaling","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Transcriptional Regulation by TP53","Defective SLC36A2 causes iminoglycinuria (IG) and hyper
glycinuria (HG)","Amino acid transport across the plasma membrane","Post NMDA receptor activation events","Mitotic Anaphase","Anti-inflammatory response favouring Leishmania parasite infection","Biosy
nthesis of maresins","Amine ligand-binding receptors","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of DPAn-3 SPMs","Interleukin-1 signaling","HDR through Homologous Recombination
 (HRR)","Regulation of TP53 Activity","Activation of AMPK downstream of NMDARs","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of maresin-li
ke SPMs","Serotonin receptors","Biosynthesis of DPAn-3-derived protectins and resolvins","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Homologous DNA Pairing and Strand Exchange","Muscarinic acetylcho
line receptors","Regulation of TP53 Expression and Degradation","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange","Regulation of TP53 
Degradation"}

> <broad_targets>
{SLC36A1,SLC36A2}

> <broad_moa>
{neurotransmitter}

> <synonyms>
{"HYDROXYTRYPTOPHAN (5HTP","5-Hydroxy-L-tryptophan, 22","5HydroxyLtryptophan, 22",BDBM92700,2-ammonio-3-(5-hydroxy-1H-indol-3-yl)propanoate,2ammonio3(5hydroxy1Hindol3yl)propanoate,A831147,2-azaniumyl-
3-(5-oxidanyl-1H-indol-3-yl)propanoate,2azaniumyl3(5oxidanyl1Hindol3yl)propanoate,5-hydroxytryptophan,5hydroxytryptophan,56-69-9,56699,5-Hydroxy-DL-tryptophan,5HydroxyDLtryptophan,DL-5-Hydroxytryptoph
an,DL5Hydroxytryptophan,2-a,2a,T3003,T1379,S2374,L-5-Hydroxytryptophan,"5-hydroxytryptophan (5-HTP)"}

> <pdid>
PD002706

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{25243949,144}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 13 12  0  0  0  0            999 V2000
    5.0987    0.0000    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0031    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0031    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  2  0
 12  3  1  0
 12 13  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23772

> <plate>
PLATE 005

> <well>
A5

> <supplier_cmpd_name>
Pyridoxine hydrochloride

> <ctcr_id>
152

> <supplier_cmpd_id>
T0973L

> <smiles>
Cl.Cc1ncc(CO)c(CO)c1O

> <pd_targets>
{HPGD,HSD17B10,KDM4E,ALDH1A1,LMNA}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Oxidoreductase,Eraser,"Lysine demethylase","Jumonji domain-containing","Other nuclear protein"}

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

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of amino acids and derivatives","Biological oxidations","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain amino acid catabolism
","Phase I - Functionalization of compounds","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Biosynthesis of D-series resolvins","Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase"
,"Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{DDC,PDXK}

> <broad_moa>
{"vitamin B"}

> <synonyms>
{"PYRIDOXINE HYDROCHLORIDE",58-56-0,58560,"Pyridoxine HCl","Pyridoxol hydrochloride","vitamin B6",Alestrol,Becilan,Benadon,Hexavibex,Hexermin,Hexobion,Pyridipca,Beesix,Pydox,"Adermine hydrochloride","
Campoviton 6","Pyridoxine chloride",T0973L,T4754,S3113,Prestw-623,"Pyridoxine hydrochloride","Pyridoxamine dihydrochloride","Pyridoxine HCl"}

> <pdid>
PD010192

> <targets>
{Vitamin}

> <classes>
{}

> <pubchem_cids>
{6019,51064122,88396073,517312}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8983    0.7459    0.0000 O   0  0
   -2.6030    2.9977    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  4  8  1  0
  8  9  2  0
  8 10  1  0
  3 11  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23773

> <plate>
PLATE 005

> <well>
A6

> <supplier_cmpd_name>
Salicylic acid

> <ctcr_id>
13297

> <supplier_cmpd_id>
T0649

> <smiles>
c1cc(c(cc1O)C(=O)O)O

> <pd_targets>
{CA14,CA9,CA1,CA7,CA12,ALOX5,CA2}

> <pathway_gtopdb>
{Enzyme,Lyase,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Carbonic anhydrases","Eicosanoid turnover",Lipoxygenases}

> <pathway_reactome>
{Metabolism,"Cellular responses to external stimuli","Immune System","Transport of small molecules","Reversible hydration of carbon dioxide","Cellular responses to stress","Cytokine Signaling in Immun
e system","Metabolism of lipids","O2/CO2 exchange in erythrocytes","Cellular response to hypoxia","Signaling by Interleukins","Biosynthesis of specialized proresolving mediators (SPMs)","Erythrocytes 
take up carbon dioxide and release oxygen","Regulation of gene expression by Hypoxia-inducible Factor","Interleukin-12 family signaling","Biosynthesis of DPA-derived SPMs","Interleukin-12 signaling","
Biosynthesis of DPAn-3 SPMs","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","Biosynthesis of DPAn-3-derived 13-series resolvins"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"2,5-DIHYDROXYBENZOIC ACID","2,5DIHYDROXYBENZOIC ACID","gentisic acid",490-79-9,490799,"Benzoic acid, 2,5-dihydroxy-","Benzoic acid, 2,5dihydroxy","Hydroquinonecarboxylic acid",Gentisate,"5-Hydroxysa
licylic acid","5Hydroxysalicylic acid",Gensigen,Gensigon,"2,5-Dioxybenzoic acid","2,5Dioxybenzoic acid","2,5-Dhba","2,5Dhba","Gentisinic acid","Salicylic acid",5,T2857,"Gentisic acid"}

> <pdid>
PD002127

> <targets>
{Others}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{3469}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 22 21  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   20.7998    0.0000    0.0000 O   0  0
   22.0998    0.7500    0.0000 C   0  0
   23.3998    0.0000    0.0000 C   0  0
   23.3998   -1.5000    0.0000 O   0  0
   24.6998    0.7500    0.0000 C   0  0
   25.9991    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23774

> <plate>
PLATE 005

> <well>
A7

> <supplier_cmpd_name>
Batyl alcohol

> <ctcr_id>
1632

> <supplier_cmpd_id>
T3004

> <smiles>
CCCCCCCCCCCCCCCCOCC(O)CO

> <pd_targets>
{HTT}

> <pathway_gtopdb>
{"Unclassified protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional Regulation by MECP2","Regulation of MECP2 expression and activity"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Chimyl alcohol",1-O-Hexadecyl-Rac-Glycerol,1OHexadecylRacGlycerol,6145-69-3,6145693,1-O-Hexadecylglycerol,1OHexadecylglycerol,"cetyl glyceryl ether","3-hexadecoxypropane-1,2-diol","3hexadecoxypropan
e1,2diol","3-(hexadecyloxy)propane-1,2-diol","3(hexadecyloxy)propane1,2diol",1-O-Palmityl-rac-glycerol,1OPalmitylracglycerol,1-O-palmitylglycerol,1Opalmitylglycerol,3-o-hexadecyl-sn-glycerol,3ohexadec
ylsnglycerol,3-(Hexa,3(Hexa,T3004,NSC59269,"NSC 59269","Batyl alcohol","CHIMYL ALCOHOL"}

> <pdid>
PD000779

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{72733}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 13 14  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2991    5.2500    0.0000 O   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10  4  2  0
 10 11  1  0
 11 12  2  0
 12  2  1  0
 12 13  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23775

> <plate>
PLATE 005

> <well>
A8

> <supplier_cmpd_name>
Esculetin

> <ctcr_id>
3794

> <supplier_cmpd_id>
T2798

> <smiles>
Oc1cc2OC(=O)C=Cc2cc1O

> <pd_targets>
{HSD17B10,PTGS1,KDM4E,CASP7,ALD,HPGD,GAA,CYP3A4,CA9,AKR1B1,GLA,CYP1A2,CYP2A6,HIF1A,FFP,ALOX15,CA12,LMNA,XDH,ALDH1A1,MPI,MAPT,CASP1,ERAP1,SORD,SMN1,LEF}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Transcription factor","Other nuclear protein","Other cytosolic protein",Oxidoreductase,Eraser,Protease,Hydrolase,"Cytochrome P450",Lyase,Transferase,Isomerase,Reader,"L
ysine demethylase","Cysteine protease","Cytochrome P450 family 3","Cytochrome P450 family 1","Cytochrome P450 family 2","Metallo protease","Methyl-lysine/arginine binding protein","Jumonji domain-cont
aining","Cysteine protease CD clan","Cytochrome P450 family 3A","Cytochrome P450 family 1A","Cytochrome P450 family 2A","Metallo protease MAE clan","Tudor domain","Cysteine protease C14 family","Cytoc
hrome P450 3A4","Cytochrome P450 1A1","Cytochrome P450 2A6","Metallo protease M1 family","Metallo protease M34 family"}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover","Chromatin modifying enzymes","Peptidases and proteinases","3.2.1.- Glycosidases","Cytochrome P450","Carbonic anhydrases","1.-.-.- Oxidoreductases",Cyclooxygenase,"1.14.
11.- Histone demethylases","CD: Cysteine (C) Peptidases","Prostaglandin synthases","CYP3 family","CYP1 family","CYP2 family: drug metabolising subset",Lipoxygenases,"MA: Metallo (M) Peptidases","C14: 
Caspase","M1: Aminopeptidase N"}

> <pathway_reactome>
{Metabolism,"Programmed Cell Death",Disease,"Cellular responses to external stimuli","Cell Cycle","Metabolism of proteins","Neuronal System","Gene expression (Transcription)","Immune System","Metaboli
sm of RNA","Metabolism of amino acids and derivatives","Metabolism of lipids",Apoptosis,"Diseases of metabolism","Cellular responses to stress","Biological oxidations","Reversible hydration of carbon 
dioxide",Mitotic,"Metabolism of nucleotides","Post-translational protein modification","Transmission across Chemical Synapses","RNA Polymerase II Transcription","Adaptive Immune System","Metabolism of
 carbohydrates","Metabolism of non-coding RNA","Infectious disease","Branched-chain amino acid catabolism","Fatty acid metabolism","Intrinsic Pathway for Apoptosis","Biosynthesis of specialized prores
olving mediators (SPMs)","Diseases of carbohydrate metabolism","Cellular response to hypoxia","Metabolism of steroids","Sphingolipid metabolism","Phase I - Functionalization of compounds","M Phase","N
ucleobase catabolism","Asparagine N-linked glycosylation","Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway","Class I MHC mediated antigen processing & p
resentation","Fructose metabolism","snRNP Assembly","Uptake and actions of bacterial toxins","Arachidonic acid metabolism","Apoptotic factor-mediated response","Biosynthesis of DHA-derived SPMs","Glyc
ogen storage diseases","Regulation of gene expression by Hypoxia-inducible Factor","Metabolism of steroid hormones","Glycosphingolipid metabolism","Cytochrome P450 - arranged by substrate type","Oxyge
n-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Biosynthesis of DPA-derived SPMs","Mitotic Metaphase and Anaphase","Purine catabolism","Ethanol oxidation","Biosynthesis of the N-
glycan precursor (dolichol lipid-linked oligosaccharide","LLO) and transfer to a nascent protein","Activation of NMDA receptors and postsynaptic events","Transcriptional Regulation by TP53","Antigen P
resentation: Folding","assembly and peptide loading of class I MHC","Fructose biosynthesis","Uptake and function of anthrax toxins","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Cytochrome
 c-mediated apoptotic response","Biosynthesis of D-series resolvins","Glycogen storage disease type II (GAA)","Biosynthesis of maresins","Pregnenolone biosynthesis",Xenobiotics,"Biosynthesis of DPAn-3
 SPMs","Mitotic Anaphase","Synthesis of substrates in N-glycan biosythesis","Post NMDA receptor activation events","TP53 Regulates Transcription of Cell Death Genes","Activation of caspases through ap
optosome-mediated cleavage","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","CYP2E1 reactions","Biosynthesis of DPAn-3-derived protectins and res
olvins","Nuclear Envelope (NE) Reassembly","Synthesis of GDP-mannose","Activation of AMPK downstream of NMDARs","TP53 Regulates Transcription of Caspase Activators and Caspases","Initiation of Nuclear
 Envelope (NE) Reformation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Esculetin,305-01-1,305011,"6,7-DIHYDROXYCOUMARIN","6,7DIHYDROXYCOUMARIN",Cichorigenin,Aesculetin,"6,7-Dihydroxy-2H-chromen-2-one","6,7Dihydroxy2Hchromen2one",Esculetol,"Cichoriin aglucon",Esculatin,"
Esculin aglucon","Esculin aglycon","Cichoriin aglycon",Asculetine,2H-1-Benzopyran-2-one,2H1Benzopyran2one,6,7-dihydroxy-,7dihydroxy,T2798,1500899,ESCULETIN}

> <pdid>
PD001534

> <targets>
{Akt,PI3K}

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

> <pubchem_cids>
{5281416}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -7.8059    2.9863    0.0000 O   0  0
   -9.0971    0.7319    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 C   0  0
  -10.3884   -1.5226    0.0000 O   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 C   0  0
   -5.1923   -1.5047    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 10  1  0
 17 18  1  0
  5 19  1  0
 19 20  2  0
 20  2  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23776

> <plate>
PLATE 005

> <well>
A9

> <supplier_cmpd_name>
Phloretin

> <ctcr_id>
5008

> <supplier_cmpd_id>
T2924

> <smiles>
Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1

> <pd_targets>
{KMT2A,MEN1,MAPT,SLC23A1,HPGD,CYP2D6,CYP2C9,CYP2C19,PMP22,FFP,LEF,POLB,SLC5A1,HSD17B10,RECQL,TSHR,ALDH1A1,CYP3A4,MAPK1,LMNA,NS1,ATM,CYP1A2,STK33,PNLIP,THRB,KDM4E,ESR1,RORC,GAA,SLC16A7,SLC2A1,NFKB1,NFK
B2,RELA,SLC16A1,SLC16A3,SLC28A3,SLC5A2,CLCN3,AQP9}

> <pathway_gtopdb>
{"Epigenetic regulator","Other cytosolic protein",Enzyme,"Unclassified protein",Transporter,"Membrane receptor","Other nuclear protein","Transcription factor","Ion channel",Reader,"Cytochrome P450",Tr
ansferase,Protease,"Electrochemical transporter",Oxidoreductase,"Family A G protein-coupled receptor",Kinase,Hydrolase,"Nuclear receptor",Eraser,"Other ion channel",Bromodomain,"Cytochrome P450 family
 2","Metallo protease","SLC superfamily of solute carriers","Peptide receptor (family A GPCR)","Cytochrome P450 family 3","Protein Kinase","Cytochrome P450 family 1","Nuclear hormone receptor subfamil
y 1","Lysine demethylase","Nuclear hormone receptor subfamily 3","Chloride channel","Cytochrome P450 family 2D","Cytochrome P450 family 2C","Metallo protease MAE clan","SLC05 family of sodium-dependen
t glucose transporters","Glycohormone receptor","Cytochrome P450 family 3A","CMGC protein kinase group","Atypical protein kinase group","Cytochrome P450 family 1A","CAMK protein kinase group","Nuclear
 hormone receptor subfamily 1 group A","Jumonji domain-containing","Nuclear hormone receptor subfamily 3 group A","Nuclear hormone receptor subfamily 1 group F","SLC16 family of monocarboxylate transp
orters","SLC02 family of hexose and sugar alcohol transporters","SLC28 and SLC29 families of nucleoside transporters","ClC chloride channel","Cytochrome P450 2D6","Cytochrome P450 2C9","Cytochrome P45
0 2C19","Metallo protease M34 family","Cytochrome P450 3A4","CMGC protein kinase MAPK family","Atypical protein kinase PIKK family","Cytochrome P450 1A1","CAMK protein kinase unique family","Nuclear h
ormone receptor subfamily 1 group A member 2","Nuclear hormone receptor subfamily 3 group A member 1","Nuclear hormone receptor subfamily 1 group F member 3","SLC28 Na+-coupled nucleoside transport fa
mily","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Transporters,Enzymes,Receptors,"Ion channels","SLC superfamily of solute carriers","Chromatin modifying enzymes","Eicosanoid turnover","Cytochrome P450","G protein-coupled receptors","Kinases (EC 2.7
.x.x)",Hydrolases,"Nuclear hormone receptors","3.2.1.- Glycosidases","Other ion channels","SLC23 family of ascorbic acid transporters","2.1.1.43 Histone methyltransferases (HMTs)","Prostaglandin synth
ases","CYP2 family: drug metabolising subset","SLC5 family of sodium-dependent glucose transporters","Glycoprotein hormone receptors","CYP3 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families",Atyp
ical,"CYP1 family","CAMK: Calcium/calmodulin-dependent protein kinases","1A. Thyroid hormone receptors","1.14.11.- Histone demethylases","Steroid hormone receptors","1F. Retinoic acid-related orphans"
,"SLC2 family of hexose and sugar alcohol transporters","SLC16 family of monocarboxylate transporters","SLC28 and SLC29 families of nucleoside transporters","Chloride channels",Aquaporins,"Hexose tran
sporter family","Mitogen-activated protein kinases (MAP kinases)","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","CAMK-unique family","3A. Estrogen receptors","Class I transporters","
SLC28 family","ClC family","ERK subfamily","Other PIKK family kinases"}

> <pathway_reactome>
{"Neuronal System",Metabolism,"Gene expression (Transcription)","Developmental Biology",Disease,"DNA Repair","Immune System","Cell Cycle","Metabolism of proteins","Transport of small molecules","Trans
mission across Chemical Synapses","Metabolism of vitamins and cofactors","RNA Polymerase II Transcription","Metabolism of lipids","Biological oxidations","Nervous system development","Infectious disea
se","Base Excision Repair","Disorders of transmembrane transporters","Metabolism of amino acids and derivatives","Innate Immune System",Mitotic,"Cell Cycle Checkpoints","Post-translational protein mod
ification","Diseases of metabolism","The citric acid (TCA) cycle and respiratory electron transport","SLC-mediated transmembrane transport","Ion channel transport","Aquaporin-mediated transport","Neur
otransmitter receptors and postsynaptic signal transmission","Metabolism of water-soluble vitamins and cofactors","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (S
PMs)","Phase I - Functionalization of compounds","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Uptake and actions of bacterial toxins","Resolution of Abasic Sites (AP sites)","SLC 
transporter disorders","Branched-chain amino acid catabolism","Leishmania infection","Toll-like Receptor Cascades","M Phase","G1/S DNA Damage Checkpoints","Metabolism of fat-soluble vitamins",SUMOylat
ion,"Diseases of carbohydrate metabolism","Pyruvate metabolism and Citric Acid (TCA) cycle","Transport of vitamins",nucleosides,"and related molecules","Stimuli-sensing channels","Passive transport by
 Aquaporins","Activation of NMDA receptors and postsynaptic events","Vitamin C (ascorbate) metabolism","Transcriptional regulation by RUNX1","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arran
ged by substrate type","Uptake and function of anthrax toxins","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Defective SLC5A1 causes congenital glucose/galactose mala
bsorption (GGM)","Leishmania parasite growth and survival","Ethanol oxidation","Toll Like Receptor 5 (TLR5) Cascade","Mitotic Metaphase and Anaphase","p53-Dependent G1/S DNA damage checkpoint","Retino
id metabolism and transport","SUMO E3 ligases SUMOylate target proteins","Transcriptional regulation by RUNX3","Glycogen storage diseases","Defective SLC2A1 causes GLUT1 deficiency syndrome 1 (GLUT1DS
1)","Defective SLC16A1 causes symptomatic deficiency in lactate transport (SDLT)","Pyruvate metabolism","Transport of nucleosides and free purine and pyrimidine bases across the plasma membrane","Defe
ctive SLC5A2 causes renal glucosuria (GLYS1)","Post NMDA receptor activation events","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Biosynthesis of D-series r
esolvins",Xenobiotics,"PCNA-Dependent Long Patch Base Excision Repair","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of maresins","MyD88 cascade initiated on plasm
a membrane","Mitotic Anaphase","p53-Dependent G1 DNA Damage Response","SUMOylation of intracellular receptors","RUNX1 regulates estrogen receptor mediated transcription","RUNX3 Regulates Immune Respon
se and Cell Migration","Glycogen storage disease type II (GAA)","Activation of AMPK downstream of NMDARs","CYP2E1 reactions","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of 
maresin-like SPMs","MAP kinase activation","Nuclear Envelope (NE) Reassembly","Stabilization of p53","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","MAPK targets/ Nuclear events me
diated by MAP kinases","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin ligase COP1","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{AQP9,CLCN3,SLC23A1}

> <broad_moa>
{"sodium/glucose cotransporter inhibitor"}

> <synonyms>
{60-82-2,60822,Dihydronaringenin,Phloretol,"3-(4-Hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one","3(4Hydroxyphenyl)1(2,4,6trihydroxyphenyl)propan1one","3-(4-Hydroxyphenyl)-1-(2,4,6-trihydroxyph
enyl)-1-propanone","3(4Hydroxyphenyl)1(2,4,6trihydroxyphenyl)1propanone",MFCD00002288,"1-Propanone, 3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)-","1Propanone, 3(4hydroxyphenyl)1(2,4,6trihydroxyphen
yl)",T2924,P7912,300554,Phloretin,PHLORETIN,phloretin}

> <pdid>
PD002003

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{4788}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 19 22  0  0  0  0            999 V2000
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
    1.1978   -5.9469    0.0000 C   0  0
    1.2025   -7.4469    0.0000 N   0  0
   -0.2220   -7.9144    0.0000 C   0  0
   -0.8278   -9.2866    0.0000 C   0  0
   -2.3190   -9.4481    0.0000 C   0  0
   -3.2045   -8.2373    0.0000 C   0  0
   -2.5987   -6.8651    0.0000 C   0  0
   -1.1074   -6.7036    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
 10  5  1  0
  1 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 11  1  0
 19 14  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23777

> <plate>
PLATE 005

> <well>
A10

> <supplier_cmpd_name>
3,3'-Diindolylmethane

> <ctcr_id>
683

> <supplier_cmpd_id>
T2991

> <smiles>
C(c1c[nH]c2ccccc12)c3c[nH]c4ccccc34

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{AR,HIF1A,IFNG,PI3}

> <broad_moa>
{"CHK inhibitor","cytochrome P450 activator","indoleamine 2","3-dioxygenase inhibitor"}

> <synonyms>
{3'DIINDOLYLMETHAN,AC-11611,AC11611,"3,3'-Diindolylmethane","3,3'Diindolylmethane",1968-05-4,1968054,diindolylmethane,di(1H-indol-3-yl)methane,di(1Hindol3yl)methane,"3,3'-Methylenebis-1H-indole","3,3'
Methylenebis1Hindole","3,3'-Methylenediindole","3,3'Methylenediindole",DIM,ARUNDINE,"1H-Indole, 3,3'-methylenebis-","1HIndole, 3,3'methylenebis",Di(3-indolyl)methane,Di(3indolyl)methane,"3,3'-Di-indol
ylmethane",3-(,3(,T2991,1505331,"3,3'-DIINDOLYLMETHANE"}

> <pdid>
PD000931

> <targets>
{Androgen Receptor,Autophagy}

> <classes>
{apoptosis inducer,Autophagy,Others}

> <pubchem_cids>
{3071}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 23 25  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    2.5987    1.5004    0.0000 C   0  0
    2.6012    3.0005    0.0000 C   0  0
    3.9014    3.7484    0.0000 C   0  0
    3.9038    5.2484    0.0000 O   0  0
    5.1993    2.9963    0.0000 C   0  0
    6.4995    3.7443    0.0000 O   0  0
    5.1969    1.4963    0.0000 C   0  0
    6.4947    0.7443    0.0000 O   0  0
    3.8967    0.7484    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12  5  1  0
 12 13  1  0
 13  2  1  0
 13 14  2  0
  3 15  1  6
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 23 15  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23778

> <plate>
PLATE 005

> <well>
A11

> <supplier_cmpd_name>
Dihydromyricetin

> <ctcr_id>
7513

> <supplier_cmpd_id>
T2998

> <smiles>
O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c3cc(O)c(O)c(O)c3

> <pd_targets>
{APP,REP,SYNJ2}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,Transferase,Hydrolase}

> <pathway_chembl>
{"Other protein targets",Enzymes,"Anti-infective targets","Inositol phosphate turnover","Viral protein targets","Inositol polyphosphate phosphatases","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{"Immune System",Disease,Metabolism,"Innate Immune System","Infectious disease","Metabolism of lipids","Toll-like Receptor Cascades","SARS-CoV Infections","Phospholipid metabolism","Toll Like Receptor
 5 (TLR5) Cascade","SARS-CoV-2 Infection","PI Metabolism","MyD88 cascade initiated on plasma membrane","SARS-CoV-2 Genome Replication and Transcription","Synthesis of PIPs at the plasma membrane","TAK
1 activates NFkB by phosphorylation and activation of IKKs complex","Replication of the SARS-CoV-2 genome"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{+)DIHYDROMYRICETI,AC-8004,AC8004,Dihydromyricetin,Ampelopsin,27200-12-0,27200120,Ampeloptin,(+)-Dihydromyricetin,(+)Dihydromyricetin,(+)-Ampelopsin,(+)Ampelopsin,"(2r,3r)-3,5,7-trihydroxy-2-(3,4,5-tr
ihydroxyphenyl)chroman-4-one","(2r,3r)3,5,7trihydroxy2(3,4,5trihydroxyphenyl)chroman4one",UNII-KD8QND6427,UNIIKD8QND6427,KD8QND6427,CHEBI:28429,(2R,3R)-3,3R)3,5,7,3',4',5'-hexahydrox,5'hexahydrox,S239
9}

> <pdid>
PD012048

> <targets>
{Others,Autophagy,DNA/RNA Synthesis,Influenza Virus,mTOR}

> <classes>
{Anti-infection,Autophagy,Cell Cycle/DNA Damage,PI3K/Akt/mTOR}

> <pubchem_cids>
{161557}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 12 18  1  0
 18 19  2  0
 18 20  1  0
 20  8  1  0
 20 21  2  0
 21  4  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23779

> <plate>
PLATE 005

> <well>
B2

> <supplier_cmpd_name>
Rheic Acid

> <ctcr_id>
12326

> <supplier_cmpd_id>
T2997

> <smiles>
OC(=O)c1cc(O)c2C(=O)c3c(cccc3O)C(=O)c2c1

> <pd_targets>
{MEX-5,PLEC,KMT2A,MEN1,RECQL,KDM4E,FFP,TXNRD1,THRB,ALD,CYP3A4,PTPN7,CDK2,HSP90AA1,HSP90AB1,CASP1,MAPT,RORC,TSHR,AMPC,HSD17B10,TDP1,HIF1A,POS-1,BCHE,LMNA,CASP7,ALDH1A1,ALOX15,ACHE,POLB,ALOX12,HPGD,BLM,
NR1H3,NR1H2,ALOX5}

> <pathway_gtopdb>
{"Transcription factor","Structural protein","Epigenetic regulator",Enzyme,"Other cytosolic protein","Membrane receptor","Other nuclear protein",Reader,Eraser,Transferase,Oxidoreductase,"Nuclear recep
tor","Cytochrome P450",Phosphatase,Kinase,Protease,"Family A G protein-coupled receptor",Hydrolase,Bromodomain,"Lysine demethylase","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","P
rotein Phosphatase","Protein Kinase","Cysteine protease","Peptide receptor (family A GPCR)","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group A","Cytochrome P450 family 3A","Tyro
sine protein phosphatase","CMGC protein kinase group","Cysteine protease CD clan","Nuclear hormone receptor subfamily 1 group F","Glycohormone receptor","Nuclear hormone receptor subfamily 1 group H",
"Nuclear hormone receptor subfamily 1 group A member 2","Cytochrome P450 3A4","CMGC protein kinase CDK family","Cysteine protease C14 family","Nuclear hormone receptor subfamily 1 group F member 3","N
uclear hormone receptor subfamily 1 group H member 3","CMGC protein kinase CDC2 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","Chromatin modifying enzymes","Nuclear hormone receptors","Cytochrome P450","Kinases (EC 2.7.x.x)","Peptidases and proteinases","G protein-coupled receptors"
,"Acetylcholine turnover","Eicosanoid turnover","Heat shock proteins","1.14.11.- Histone demethylases","1A. Thyroid hormone receptors","CYP3 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CD
: Cysteine (C) Peptidases","1F. Retinoic acid-related orphans","Glycoprotein hormone receptors",Lipoxygenases,"Prostaglandin synthases","1H. Liver X receptor-like receptors","Cyclin-dependent kinase (
CDK) family","C14: Caspase","CDK1 subfamily"}

> <pathway_reactome>
{"Programmed Cell Death","Gene expression (Transcription)","Metabolism of proteins",Metabolism,"Immune System","Neuronal System",Disease,"DNA Repair","Cellular responses to external stimuli","Cell Cyc
le",Apoptosis,"RNA Polymerase II Transcription","Post-translational protein modification","Metabolism of lipids","Cytokine Signaling in Immune system","Transmission across Chemical Synapses","Infectio
us disease","Metabolism of amino acids and derivatives","DNA Double-Strand Break Repair","Cellular responses to stress",Mitotic,"Biological oxidations","Base Excision Repair","Apoptotic execution phas
e","Generic Transcription Pathway",SUMOylation,"Biosynthesis of specialized proresolving mediators (SPMs)","Signaling by Interleukins","Neurotransmitter receptors and postsynaptic signal transmission"
,"Leishmania infection","Branched-chain amino acid catabolism","Nonhomologous End-Joining (NHEJ)","Cellular response to hypoxia","Phospholipid metabolism","M Phase","Intrinsic Pathway for Apoptosis","
Phase I - Functionalization of compounds","Resolution of Abasic Sites (AP sites)","Homology Directed Repair","Mitotic G2-G2/M phases","Apoptotic cleavage of cellular proteins","Transcriptional Regulat
ion by TP53","SUMO E3 ligases SUMOylate target proteins","Biosynthesis of DHA-derived SPMs","Interleukin-1 family signaling","Activation of NMDA receptors and postsynaptic events","Transcriptional reg
ulation by RUNX3","Leishmania parasite growth and survival","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Glycerophospholipid biosynthesis","Mitotic Metaphase and Anaphas
e","Apoptotic factor-mediated response","Ethanol oxidation","Biosynthesis of DPA-derived SPMs","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","HDR through Homologous Re
combination (HRR) or Single Strand Annealing (SSA)","G2/M Transition","Caspase-mediated cleavage of cytoskeletal proteins","TP53 Regulates Metabolic Genes","SUMOylation of intracellular receptors","Bi
osynthesis of maresins","Interleukin-37 signaling","Regulation of TP53 Activity","TP53 Regulates Transcription of Cell Death Genes","Post NMDA receptor activation events","RUNX3 Regulates Immune Respo
nse and Cell Migration","Anti-inflammatory response favouring Leishmania parasite infection","Synthesis of PC","Mitotic Anaphase","Cytochrome c-mediated apoptotic response","Biosynthesis of DPAn-3 SPM
s","PCNA-Dependent Long Patch Base Excision Repair","Biosynthesis of D-series resolvins","HDR through Homologous Recombination (HRR)","Centrosome maturation","Biosynthesis of maresin-like SPMs","Regul
ation of TP53 Expression and Degradation","TP53 Regulates Transcription of Caspase Activators and Caspases","Activation of AMPK downstream of NMDARs","ADORA2B mediated anti-inflammatory cytokines prod
uction","Nuclear Envelope (NE) Reassembly","Activation of caspases through apoptosome-mediated cleavage","Biosynthesis of DPAn-3-derived protectins and resolvins","Biosynthesis of DPAn-3-derived mares
ins","Homologous DNA Pairing and Strand Exchange","Loss of proteins required for interphase microtubule organization from the centrosome","Biosynthesis of DPAn-3-derived 13-series resolvins","Regulati
on of TP53 Degradation","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange","Loss of Nlp from mitotic centrosomes"}

> <broad_targets>
{HSP90AA1}

> <broad_moa>
{}

> <synonyms>
{DSSTox_GSID_26000,DSSToxGSID26000,DSSTox-GSID-26000,"DSSTox GSID 26000",Rhein,478-43-3,478433,Monorhein,"Rheic acid","Rhubarb Yellow","Cassic acid","4,5-Dihydroxyanthraquinone-2-carboxylic acid","4,5
Dihydroxyanthraquinone2carboxylic acid","4,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid","4,5dihydroxy9,10dioxo9,10dihydroanthracene2carboxylic acid","Chrysazin-3-carboxylic acid","
Chrysazin3carboxylic acid","Rheinic a",T2997,"Rheic Acid"}

> <pdid>
PD012049

> <targets>
{Autophagy}

> <classes>
{Autophagy}

> <pubchem_cids>
{10168}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2494    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -6.4970    0.7465    0.0000 C   0  0
   -7.7969    1.4967    0.0000 C   0  0
   -9.0963    0.7473    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -3.9014    3.7484    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -1.3034    3.7525    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  5 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 13 17  2  0
 17 18  1  0
 18 19  2  0
 19 11  1  0
 19 20  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23780

> <plate>
PLATE 005

> <well>
B3

> <supplier_cmpd_name>
Honokiol

> <ctcr_id>
2818

> <supplier_cmpd_id>
T3001

> <smiles>
Oc1ccc(cc1CC=C)c2cc(CC=C)ccc2O

> <pd_targets>
{RORC,TGR,NA,PTGS2,PTGS1,FTL,POLB,GAA,CNR2,ALOX5,KMT2A,MEN1,MAPT,TIM10,GABRA1,GABRB2,GABRG2,GABRA2,CNR1,RXRA,GABRA3,GABRB1,GABRB3,GABRA5}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Unclassified protein","Membrane receptor","Epigenetic regulator","Other cytosolic protein","Ion channel","Nuclear receptor",Hydrolase,Oxidoreductase,"Family A G protein
-coupled receptor",Reader,"Ligand-gated ion channel","Nuclear hormone receptor subfamily 1","Small molecule receptor (family A GPCR)",Bromodomain,"GABA-A receptor","Nuclear hormone receptor subfamily 
2","Nuclear hormone receptor subfamily 1 group F","Lipid-like ligand receptor (family A GPCR)","Nuclear hormone receptor subfamily 2 group B","Nuclear hormone receptor subfamily 1 group F member 3","C
annabinoid receptor","Nuclear hormone receptor subfamily 2 group B member 1"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Eicosanoid turnover","3.2.1.- Glycosidases","G protein-coupled receptors","1F. Retinoic acid-related orphans",Cyclooxygenase,"Cannabinoid receptors",Lip
oxygenases,"2B. Retinoid X receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"Vesicle-mediated transport","DNA Repair",Disease,"Signal Transduction","Neuronal System","RNA Polymerase II Transcription","Metabolism of lipids","Membra
ne Trafficking","Base Excision Repair","Diseases of metabolism","Signaling by GPCR","Transmission across Chemical Synapses","Generic Transcription Pathway","Biosynthesis of specialized proresolving me
diators (SPMs)","Fatty acid metabolism","trans-Golgi Network Vesicle Budding","Resolution of Abasic Sites (AP sites)","Diseases of carbohydrate metabolism","GPCR downstream signalling","Neurotransmitt
er receptors and postsynaptic signal transmission","Metabolism of steroids","Transcriptional regulation by RUNX3","Biosynthesis of DPA-derived SPMs","Arachidonic acid metabolism","Golgi Associated Ves
icle Biogenesis","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Glycogen storage diseases","G alpha (i) signalling events","Activation of NMDA receptors and postsynapt
ic events","Bile acid and bile salt metabolism","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of DPAn-3 SPMs","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","PCNA-Depend
ent Long Patch Base Excision Repair","Glycogen storage disease type II (GAA)","Post NMDA receptor activation events","Synthesis of bile acids and bile salts","Biosynthesis of DPAn-3-derived 13-series 
resolvins","Activation of AMPK downstream of NMDARs","Synthesis of bile acids and bile salts via 27-hydroxycholesterol"}

> <broad_targets>
{ALOX5,PTGS1,PTGS2}

> <broad_moa>
{"AKT inhibitor"}

> <synonyms>
{Honokiol,35354-74-6,35354746,"5,3'-Diallyl-2,4'-dihydroxybiphenyl","5,3'Diallyl2,4'dihydroxybiphenyl","NSC 293100","3,5'-Diallyl-4,2'-dihydroxybiphenyl","3,5'Diallyl4,2'dihydroxybiphenyl","Honokiol,(
S)",UNII-11513CCO0N,UNII11513CCO0N,"3',5-Diallylbiphenyl-2,4'-diol","3',5Diallylbiphenyl2,4'diol",C18H18O2,CPD000387107,CHEMBL16901,CHEBI:5759,3',5-diallyl-(1,5diallyl(1,1'-biph,1'biph,T3001,SAM001246
690}

> <pdid>
PD002976

> <targets>
{AKT,Akt,Autophagy,ERK,HCV}

> <classes>
{Anti-infection,Autophagy,MAPK/ERK Pathway,PI3K/Akt/mTOR,Stem Cell/Wnt}

> <pubchem_cids>
{72303}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.1996    1.4928    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    2.6020   -5.9998    0.0000 C   0  0
    2.6023   -7.5007    0.0000 C   0  0
    3.9009   -8.2513    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -2.5981   -3.0050    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  5  9  1  0
  9 10  2  0
 10  2  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 13 17  2  0
 17 18  1  0
 18 19  2  0
 19 11  1  0
 19 20  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23781

> <plate>
PLATE 005

> <well>
B4

> <supplier_cmpd_name>
Magnolol

> <ctcr_id>
3772

> <supplier_cmpd_id>
T3000

> <smiles>
Oc1ccc(CC=C)cc1c2cc(CC=C)ccc2O

> <pd_targets>
{MAPT,FTL,KDM4E,TIM10,RORC,KMT2A,MEN1,GAA,ALDH1A1,TGR,HPGD,NPSR1,CNR2,CNR1,GABRA1,GABRB2}

> <pathway_gtopdb>
{"Other cytosolic protein","Unclassified protein","Epigenetic regulator","Transcription factor",Enzyme,"Membrane receptor","Ion channel",Eraser,"Nuclear receptor",Reader,Hydrolase,Oxidoreductase,"Fami
ly A G protein-coupled receptor","Ligand-gated ion channel","Lysine demethylase","Nuclear hormone receptor subfamily 1",Bromodomain,"Peptide receptor (family A GPCR)","Small molecule receptor (family 
A GPCR)","GABA-A receptor","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group F","Short peptide receptor (family A GPCR)","Lipid-like ligand receptor (family A GPCR)","Nuclear hor
mone receptor subfamily 1 group F member 3","Neuropeptide receptor","Cannabinoid receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","Nuclear hormone receptors","3.2.1.- Glycosidases","Eicosanoid turnover","G protein-coupled receptors","1.14.11.- Histone demethylases","1F. Retinoic a
cid-related orphans","Prostaglandin synthases","Neuropeptide S receptor","Cannabinoid receptors"}

> <pathway_reactome>
{"Neuronal System","Vesicle-mediated transport","Gene expression (Transcription)",Disease,Metabolism,"Signal Transduction","Transmission across Chemical Synapses","Membrane Trafficking","RNA Polymeras
e II Transcription","Diseases of metabolism","Biological oxidations","Metabolism of lipids","Infectious disease","Signaling by GPCR","Neurotransmitter receptors and postsynaptic signal transmission","
trans-Golgi Network Vesicle Budding","Generic Transcription Pathway","Diseases of carbohydrate metabolism","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediator
s (SPMs)","Leishmania infection","GPCR downstream signalling","Activation of NMDA receptors and postsynaptic events","Golgi Associated Vesicle Biogenesis","Transcriptional regulation by RUNX3","Glycog
en storage diseases","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival","G alpha (i) signalling events","Post NMDA receptor activation events","RUNX3 Regu
lates Immune Response and Cell Migration","Glycogen storage disease type II (GAA)","Biosynthesis of D-series resolvins","Anti-inflammatory response favouring Leishmania parasite infection","Activation
 of AMPK downstream of NMDARs","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{GABRA1,PPARG}

> <broad_moa>
{"PPAR receptor agonist"}

> <synonyms>
{Magnolol,528-43-8,528438,"5,5'-Diallyl-(1,1'-biphenyl)-2,2'-diol","5,5'Diallyl(1,1'biphenyl)2,2'diol","5,5'-Diallyl-2,2'-biphenyldiol","5,5'Diallyl2,2'biphenyldiol","2,2'-Bichavicol","2,2'Bichavicol"
,"5,5'-Diallyl-2,2'-dihydroxybiphenyl","5,5'Diallyl2,2'dihydroxybiphenyl","NSC 293099",Dehydrodichavicol,UNII-001E35HGVF,UNII001E35HGVF,4-allyl-2-(5-allyl-2-hydroxy-phenyl)phenol,4allyl2(5allyl2hydrox
yphenyl)phenol,MFCD0001,T3000,S2321}

> <pdid>
PD010789

> <targets>
{Others,Autophagy,Bacterial,PPAR,RAR/RXR}

> <classes>
{Others,Anti-infection,Autophagy,Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
{72300}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3092    5.2494    0.0000 C   0  0
    2.6108    5.9949    0.0000 C   0  0
    3.9072    5.2405    0.0000 C   0  0
    5.2111    5.9837    0.0000 C   0  0
    6.5065    5.2274    0.0000 O   0  0
    3.9020    3.7405    0.0000 C   0  0
    2.6004    2.9949    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  2  0
 14  7  1  0
  5 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19  3  1  0
 19 20  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23782

> <plate>
PLATE 005

> <well>
B5

> <supplier_cmpd_name>
Gastrodin

> <ctcr_id>
3316

> <supplier_cmpd_id>
T2999

> <smiles>
OCC1OC(Oc2ccc(CO)cc2)C(O)C(O)C1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"2-(hydroxymethyl)-6-(4-(hydroxymethyl)phenoxy)oxane-3,4,5-triol","2(hydroxymethyl)6(4(hydroxymethyl)phenoxy)oxane3,4,5triol","4-(hydroxymethyl)phenyl hexopyranoside","4(hydroxymethyl)phenyl hexopyra
noside",HMS3651K22,BCP27624,BBL033966,STL372891,AKOS025247993,MCULE-4897301432,MCULE4897301432,"2,2,4,5,6-PENTABROMOBIPHENYL","2,2,4,5,6PENTABROMOBIPHENYL",AK168088,VS-12351,VS12351,FT-0655910,FT06559
10,G0468,A,T2999,S2383,Gastrodin}

> <pdid>
PD021642

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{3645183}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    6.4897   -5.2632    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 O   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1873   -7.5117    0.0000 N   0  0
    6.4837   -8.2663    0.0000 C   0  0
    6.4785   -9.7663    0.0000 C   0  0
    5.1769  -10.5118    0.0000 C   0  0
    3.8804   -9.7573    0.0000 C   0  0
    3.8856   -8.2573    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 14 15  2  0
 15  7  1  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23783

> <plate>
PLATE 005

> <well>
B6

> <supplier_cmpd_name>
Piperine

> <ctcr_id>
4023

> <supplier_cmpd_id>
T3002

> <smiles>
O=C(/C=C/C=C/c1ccc2OCOc2c1)N3CCCCC3

> <pd_targets>
{MAOA,ALDH1A1,TRPV1,KDM4E,MAPK1,MAOB,HSD17B10,NPC1,RAB9A,RORC,TGR,AMPC,HPGD,SMN1,CYP3A4,CTSD,ALOX5,GABRA1,GABRB2,GABRG2,ABCB1}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Epigenetic regulator",Transporter,"Transcription factor",Oxidoreductase,"Voltage-gated ion channel",Eraser,Kinase,Hydrolase,"Nuclear receptor",Reader,"Cytochrome P450",Protease,
"Ligand-gated ion channel","Primary active transporter","Transient receptor potential channel","Lysine demethylase","Protein Kinase","Nuclear hormone receptor subfamily 1","Methyl-lysine/arginine bind
ing protein","Cytochrome P450 family 3","Aspartic protease","GABA-A receptor","ATP-binding cassette","Jumonji domain-containing","CMGC protein kinase group","Nuclear hormone receptor subfamily 1 group
 F","Tudor domain","Cytochrome P450 family 3A","Aspartic protease AA clan","ABCB subfamily","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3
A4","Aspartic protease A1A subfamily","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,"Ion channels",Transporters,Receptors,"Catecholamine turnover","Voltage-gated ion channels","Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","SLC superfamily of solute carriers","Nuclear 
hormone receptors","Eicosanoid turnover","Cytochrome P450","Peptidases and proteinases","ATP-binding cassette transporter family","Transient Receptor Potential channels","1.14.11.- Histone demethylase
s","CMGC: Containing CDK",MAPK,GSK3,"CLK families","SLC65 NPC-type cholesterol transporters","1F. Retinoic acid-related orphans","Prostaglandin synthases","CYP3 family","AA: Aspartic (A) Peptidases",L
ipoxygenases,"ABCB subfamily","Mitogen-activated protein kinases (MAP kinases)","A1: Pepsin","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Immune System","Signal Transduction","Gene expression (Transcription)","Metabolism of RNA","Biological oxidations","Ion channel transport","Innate Immune Sy
stem","Metabolism of amino acids and derivatives","Plasma lipoprotein assembly",remodeling,"and clearance","Signaling by Rho GTPases","RNA Polymerase II Transcription","Metabolism of lipids","Metaboli
sm of non-coding RNA","Signaling by Nuclear Receptors","Abacavir transport and metabolism","Phase I - Functionalization of compounds","Stimuli-sensing channels","Toll-like Receptor Cascades","Branched
-chain amino acid catabolism","Plasma lipoprotein clearance","Rho GTPase cycle","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","snRNP Assembly","ESR-mediat
ed signaling","Abacavir transmembrane transport","Amine Oxidase reactions","Ethanol oxidation","TRP channels","Toll Like Receptor 5 (TLR5) Cascade","LDL clearance","RHOBTB GTPase Cycle","Transcription
al regulation by RUNX3","Biosynthesis of DHA-derived SPMs","Estrogen-dependent gene expression","Biosynthesis of DPA-derived SPMs","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and 
MAOB","MyD88 cascade initiated on plasma membrane","RHOBTB3 ATPase cycle","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of D-series resolvins","Biosynthesis of maresins","Biosynth
esis of DPAn-3 SPMs","MAP kinase activation","Biosynthesis of maresin-like SPMs","Biosynthesis of DPAn-3-derived 13-series resolvins","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK t
argets","ERKs are inactivated"}

> <broad_targets>
{MAOA,MAOB,TRPV1}

> <broad_moa>
{"monoamine oxidase inhibitor"}

> <synonyms>
{piperine,94-62-2,94622,1-Piperoylpiperidine,1Piperoylpiperidine,Piperin,Bioperine,"(E,E)-1-piperoylpiperidine","(E,E)1piperoylpiperidine","FEMA No. 2909","N-((E,E)-Piperoyl)piperidine","N((E,E)Pipero
yl)piperidine",7780-20-3,7780203,"Piperidine, 1-piperoyl-, (E,E)-","Piperidine, 1piperoyl, (E,E)",UNII-U71XL721QK,UNIIU71XL721QK,(2E,4E)-5-(1,4E)5(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpent,3benzodiox
ol5yl)1piperidin1ylpent,T3002,1500873,Piperine,PIPERINE}

> <pdid>
PD001540

> <targets>
{Autophagy,Endogenous Metabolite,P-glycoprotein}

> <classes>
{analeptic,antibacterial,Autophagy,Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease}

> <pubchem_cids>
{638024}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 27 28  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -0.0093    6.0025    0.0000 O   0  0
   -2.6078    5.9988    0.0000 C   0  0
   -2.6109    7.4996    0.0000 C   0  0
   -1.3132    8.2519    0.0000 O   0  0
   -3.9118    8.2481    0.0000 C   0  0
   -3.9149    9.7490    0.0000 C   0  0
   -5.2157   10.4975    0.0000 C   0  0
   -5.2210   11.9975    0.0000 C   0  0
   -6.5226   12.7430    0.0000 C   0  0
   -7.8190   11.9885    0.0000 C   0  0
   -9.1207   12.7340    0.0000 O   0  0
   -7.8138   10.4885    0.0000 C   0  0
   -9.1094    9.7310    0.0000 O   0  0
   -9.1021    8.2310    0.0000 C   0  0
   -6.5122    9.7430    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23 15  1  0
  5 24  2  0
 24 25  1  0
 25 26  2  0
 26  3  1  0
 26 27  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23784

> <plate>
PLATE 005

> <well>
B7

> <supplier_cmpd_name>
Curcumin

> <ctcr_id>
5068

> <supplier_cmpd_id>
T1516

> <smiles>
COc1cc(\C=C\C(=O)CC(=O)\C=C\c2ccc(O)c(OC)c2)ccc1O

> <pd_targets>
{CYP1A2,APP,MMP13,LMNA,CASP7,HSD17B10,RORC,HIF1A,FTL,HPGD,CYP3A4,ALPI,ATP2A1,TXNRD1,TXNRD2,TXNRD3,PTGS1,PTGS2,CREBBP,EP300,ALPG,HTT,ALOX5,PTGES,GSK3B,FFP,CASP1,KMT2A,MEN1,THRB,ALDH1A1,ALOX15,POLB,NPSR
1,HSPD1,HSPE1,CYP2D6,HSD17B3,CA3,CA1,CA5A,CA9,ABHD5,PLIN1,ANPEP,REP,CISD1,MAOB,MAOA,TLR9,NADD,KDM4E,MAPT,ATP2A3,GROES,GROL,TST,CAMK2A,BACE1,NA,PRKCE,CA12,CA7,CA2,CA5B,CA14,HSD11B1,LEF,STAT3,GLO1,MMP9,
PRKCD,CA4,HSD17B2,HTR4,EGFR,KDM1A,FABI,PRKCQ,TLR4,F3,TSHR,ALOX12,MAPK1,ALD,FTSZ,CDR1,CA6,CA13,CA15,TIM10,PLA2G1B,GSTP1,GAG-POL,PKM,TGR,HBB,SRTA,CYP2C9,CYP2B6,ACHE,NOS2,PAK1,PLIN5,GAA,ATP2A2,STK33,NFE2
L2,SSSIM,VDR,FOS,JUN,TP53,TUBA4A,NFKB1,PROTEASE,POL,USP2,TOP2A,SRC,PSMB5,BLA(TEM-2),NFKB2,RELA,ABCB1,KCNK2,HDAC1,HDAC10,HDAC11,HDAC2,HDAC3,HDAC4,HDAC5,HDAC6,HDAC7,HDAC8,HDAC9,ABCC5}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Other nuclear protein","Transcription factor","Unclassified protein",Transporter,"Epigenetic regulator","Other cytosolic protein","Secreted protein","Structural protein","
Ion channel","Cytochrome P450",Protease,Oxidoreductase,"Nuclear receptor",Phosphatase,"Primary active transporter",Writer,Isomerase,Kinase,Transferase,Reader,"Family A G protein-coupled receptor",Lyas
e,"Toll-like and Il-1 receptors",Eraser,Hydrolase,"Voltage-gated ion channel","Cytochrome P450 family 1","Metallo protease","Cysteine protease","Nuclear hormone receptor subfamily 1","Cytochrome P450 
family 3","P-type ATPase","Histone acetyltransferase","Protein Kinase",Bromodomain,"Peptide receptor (family A GPCR)","Cytochrome P450 family 2","Lysine demethylase","Aspartic protease","Small molecul
e receptor (family A GPCR)","ATP-binding cassette","Threonine protease","Potassium channels","Histone deacetylase","Cytochrome P450 family 1A","Metallo protease MAM clan","Cysteine protease CD clan","
Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","Calcium ATPase","p300/CBP family","Cysteine protease CA clan","CMGC protein kinase group","Nuclear hormone receptor subfamily
 1 group A","Short peptide receptor (family A GPCR)","Cytochrome P450 family 2D","Metallo protease MAE clan","Jumonji domain-containing","CAMK protein kinase group","Aspartic protease AA clan","AGC pr
otein kinase group","Monoamine receptor","TK protein kinase group","Lysine-specific demethylase","Glycohormone receptor","ABCB subfamily","Cytochrome P450 family 2C","Cytochrome P450 family 2B","STE p
rotein kinase group","Nuclear hormone receptor subfamily 1 group I","Cysteine protease PAC clan","Threonine protease PBT clan","Two-pore domain potassium channel","HDAC class I","ABCC subfamily","Cyto
chrome P450 1A1","Metallo protease M10A subfamily","Cysteine protease C14 family","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","Cysteine protease C1A family","CMGC pro
tein kinase GSK family","Nuclear hormone receptor subfamily 1 group A member 2","Neuropeptide receptor","Cytochrome P450 2D6","Metallo protease M1 family","CAMK protein kinase CAMK2 family","Aspartic 
protease A1A subfamily","AGC protein kinase PKC family","Metallo protease M34 family","Serotonin receptor","Tyrosine protein kinase EGFR family","CMGC protein kinase MAPK family","Cytochrome P450 2C9"
,"Cytochrome P450 2B6","STE protein kinase STE20 family","CAMK protein kinase unique family","Nuclear hormone receptor subfamily 1 group I member 1","Cysteine protease C3A subfamily","Cysteine proteas
e C19 family","Tyrosine protein kinase Src family","Threonine protease T1A subfamily","AGC protein kinase PKC eta subfamily","AGC protein kinase PKC delta subfamily","CMGC protein kinase ERK1","STE pr
otein kinase PAKA subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Other protein targets","Cytochrome P450","Peptidases and proteinases","Nuclear hormone receptors","Eicosanoid turnover","P-type ATPases","Kinases (EC 2.7.x.x)","Bromod
omain-containing proteins","G protein-coupled receptors","Carbonic anhydrases","Anti-infective targets","Catecholamine turnover","Catalytic receptors","Chromatin modifying enzymes","1.-.-.- Oxidoreduc
tases","Transcription factors","Glycerophospholipid turnover","2.7.1.40 Pyruvate kinases","Acetylcholine turnover","L-Arginine turnover","3.2.1.- Glycosidases","DNA topoisomerases","ATP-binding casset
te transporter family","CYP1 family","MA: Metallo (M) Peptidases","CD: Cysteine (C) Peptidases","1F. Retinoic acid-related orphans","Prostaglandin synthases","CYP3 family","P2A P-type ATPases: Ca<sup>
2+</sup>-ATPases",Lipoxygenases,Cyclooxygenase,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","Non-enzymatic BRD containing proteins","1A. Thyroid hormone receptors","Neuropeptide S receptor","CYP2 f
amily: drug metabolising subset","Viral protein targets","Pattern recognition receptors","1.14.11.- Histone demethylases","CAMK: Calcium/calmodulin-dependent protein kinases","AA: Aspartic (A) Peptida
ses","AGC: Containing PKA",PKG,"PKC families","STAT transcription factors","5-Hydroxytryptamine receptors","Receptor kinases","Glycoprotein hormone receptors","Phospholipase A<sub>2</sub>","Nitric oxi
de synthases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","2.1.1.43 Histone methyltransferases (HMTs)","Basic leucine zipper domain TFs","1I. Vitamin D receptor-like receptors
","CA: Cysteine (C) Peptidases","PB: Threonine (T) Peptidases","ABCB subfamily","ABCC subfamily","M10: Matrix metallopeptidase","C14: Caspase","Glycogen synthase kinase (GSK) family","M1: Aminopeptida
se N","Coronavirus (CoV) proteins","Toll-like receptor family","CAMK2 family","A1: Pepsin","Protein kinase C (PKC) family","TK: Tyrosine kinase","Mitogen-activated protein kinases (MAP kinases)","STE2
0 family","CAMK-unique family","C19: Ubiquitin-specific protease","T1: Proteasome","GSK subfamily","Eta subfamily","Delta subfamily","Receptor tyrosine kinases (RTKs)","ERK subfamily","PAKA subfamily"
,"Non-receptor tyrosine kinases (nRTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family","Src family"}

> <pathway_reactome>
{Metabolism,"Immune System","Gene expression (Transcription)","Cell Cycle","Programmed Cell Death","Cellular responses to external stimuli","Vesicle-mediated transport",Hemostasis,"Metabolism of prote
ins",Disease,"DNA Repair","Neuronal System","Transport of small molecules","Developmental Biology","Signal Transduction","Biological oxidations","Innate Immune System","RNA Polymerase II Transcription
",Mitotic,Apoptosis,"Metabolism of amino acids and derivatives","Cellular responses to stress","Membrane Trafficking","Metabolism of lipids","Platelet homeostasis","Post-translational protein modifica
tion","Infectious disease","Base Excision Repair","Reversible hydration of carbon dioxide","Cytokine Signaling in Immune system","Transmission across Chemical Synapses","Amyloid fiber formation","O2/C
O2 exchange in erythrocytes","Diseases of signal transduction by growth factor receptors and second messengers","The citric acid (TCA) cycle and respiratory electron transport","Nervous system develop
ment","Intracellular signaling by second messengers","Signaling by GPCR","Signaling by Receptor Tyrosine Kinases","Metabolism of carbohydrates","Diseases of metabolism","Cell Cycle Checkpoints","Abaca
vir transport and metabolism","Phase I - Functionalization of compounds","Toll-like Receptor Cascades","Generic Transcription Pathway","M Phase","Intrinsic Pathway for Apoptosis","Branched-chain amino
 acid catabolism","Cellular response to hypoxia","trans-Golgi Network Vesicle Budding","Biosynthesis of specialized proresolving mediators (SPMs)","Phospholipid metabolism","Platelet calcium homeostas
is","Post-translational modification: synthesis of GPI-anchored proteins","Fatty acid metabolism","SARS-CoV Infections",SUMOylation,"Resolution of Abasic Sites (AP sites)","Leishmania infection","Sign
aling by Interleukins","Neutrophil degranulation","Neurotransmitter receptors and postsynaptic signal transmission","Sulfur amino acid metabolism","Fcgamma receptor (FCGR) dependent phagocytosis","Ery
throcytes take up carbon dioxide and release oxygen","Metabolism of steroids","Uptake and actions of bacterial toxins","Signaling by FGFR in disease","Pyruvate metabolism and Citric Acid (TCA) cycle",
"Axon guidance","DAG and IP3 signaling","GPCR downstream signalling","PIP3 activates AKT signaling","Signaling by NTRKs","Triglyceride metabolism","Phase II - Conjugation of compounds","HIV Infection"
,"Glucose metabolism","Infection with Mycobacterium tuberculosis","Diseases of carbohydrate metabolism","G1/S DNA Damage Checkpoints","Mitotic G1 phase and G1/S transition","Regulation of mitotic cell
 cycle","Abacavir transmembrane transport","Glycosaminoglycan metabolism","Cytochrome P450 - arranged by substrate type","Toll Like Receptor 5 (TLR5) Cascade","Transcriptional regulation by RUNX2","Mi
totic Metaphase and Anaphase","Apoptotic factor-mediated response","Transcriptional regulation by RUNX3","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Golgi Associated Ve
sicle Biogenesis","Biosynthesis of DHA-derived SPMs","Glycerophospholipid biosynthesis","Reduction of cytosolic Ca++ levels","Transcriptional Regulation by MECP2","Biosynthesis of DPA-derived SPMs","A
rachidonic acid metabolism","SARS-CoV-1 Infection","Transcriptional Regulation by TP53","SUMO E3 ligases SUMOylate target proteins","Ethanol oxidation","Resolution of AP sites via the multiple-nucleot
ide patch replacement pathway","Leishmania parasite growth and survival","Fatty acyl-CoA biosynthesis","Interleukin-12 family signaling","Regulation of gene expression by Hypoxia-inducible Factor","Am
ine Oxidase reactions","Toll Like Receptor 7/8 (TLR7/8) Cascade","Activation of NMDA receptors and postsynaptic events","Degradation of cysteine and homocysteine","Role of phospholipids in phagocytosi
s","Metabolism of steroid hormones","Uptake and function of anthrax toxins","Signaling by FGFR1 in disease","Pyruvate metabolism","EPH-Ephrin signaling","CaM pathway","G alpha (q) signalling events","
PTEN Regulation","G alpha (i) signalling events","Toll Like Receptor 4 (TLR4) Cascade","Signaling by NTRK1 (TRKA)","Triglyceride catabolism","Glutathione conjugation","HIV Life Cycle",Glycolysis,"Resp
onse of Mtb to phagocytosis","Transcriptional regulation by RUNX1","Glycogen storage diseases","p53-Dependent G1/S DNA damage checkpoint","Interleukin-1 family signaling","G0 and Early G1","APC/C-medi
ated degradation of cell cycle proteins","Hyaluronan metabolism",Xenobiotics,"MyD88 cascade initiated on plasma membrane","RUNX2 regulates genes involved in cell migration","Mitotic Anaphase","Cytochr
ome c-mediated apoptotic response","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of D-series resolvins","Biosynthesis of maresins","Synthesis of PA","Regulation of MECP2 expressio
n and activity","Biosynthesis of DPAn-3 SPMs","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","SARS-CoV-1 Genome Replication and Transcription","Regulation of TP53 Activity","TP53 Regulates T
ranscription of Cell Death Genes","SUMOylation of intracellular receptors","PCNA-Dependent Long Patch Base Excision Repair","Anti-inflammatory response favouring Leishmania parasite infection","Synthe
sis of very long-chain fatty acyl-CoAs","Interleukin-12 signaling","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","MyD88 dependent cascade initiated on endosome","Post NMDA
 receptor activation events","Sulfide oxidation to sulfate","Glucocorticoid biosynthesis","FGFR1 mutant receptor activation","EPH-ephrin mediated repulsion of cells","Calmodulin induced events","Estro
gen biosynthesis","Gastrin-CREB signalling pathway via PKC and MAPK","Regulation of PTEN gene transcription","Visual phototransduction","MyD88-independent TLR4 cascade","Nuclear Events (kinase and tra
nscription factor activation)","Acyl chain remodelling of PC","Early Phase of HIV Life Cycle","Synthesis of PC","Suppression of phagosomal maturation","EPHB-mediated forward signaling","RUNX1 regulate
s genes involved in megakaryocyte differentiation and platelet function","Glycogen storage disease type II (GAA)","p53-Dependent G1 DNA Damage Response","Interleukin-1 signaling","Transcription of E2F
 targets under negative control by DREAM complex","Signalling to ERKs","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Hyaluronan biosynthesis and export","Aromatic ami
nes can be N-hydroxylated or N-dealkylated by CYP1A2","TAK1 activates NFkB by phosphorylation and activation of IKKs complex","Nuclear Envelope (NE) Reassembly","Activation of caspases through apoptos
ome-mediated cleavage","Biosynthesis of maresin-like SPMs","Biosynthesis of DPAn-3-derived 13-series resolvins","Replication of the SARS-CoV-1 genome","Regulation of TP53 Activity through Acetylation"
,"TP53 Regulates Transcription of Caspase Activators and Caspases","Biosynthesis of DPAn-3-derived protectins and resolvins","ADORA2B mediated anti-inflammatory cytokines production","CYP2E1 reactions
","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","TP53 Regulates Transcription of Genes Involved in Cytochrome C Release","TRAF6 mediated induction of NFkB and MA
P kinases upon TLR7/8 or 9 activation","Activation of AMPK downstream of NMDARs","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Signaling by cytosolic FGFR1 fusion
 mutants","EGFR Transactivation by Gastrin","The phototransduction cascade","TRIF(TICAM1)-mediated TLR4 signaling","NGF-stimulated transcription","Biosynthesis of DPAn-3-derived maresins","MAP kinase 
activation","Integration of provirus","Inhibition of nitric oxide production","Stabilization of p53","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Regulation of TP53 Expression and Degradation","Signa
lling to RAS","APC/C:Cdc20 mediated degradation of mitotic proteins","Initiation of Nuclear Envelope (NE) Reformation","PI5P Regulates TP53 Acetylation","Ras activation upon Ca2+ influx through NMDA r
eceptor",Inactivation,"recovery and regulation of the phototransduction cascade","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon","MAPK targets/ Nuclear events mediated by MAP kinases","2-LTR ci
rcle formation","Autodegradation of the E3 ubiquitin ligase COP1","Regulation of TP53 Degradation","p38MAPK events","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the c
ell cycle checkpoint","ERK/MAPK targets","Activation of the AP-1 family of transcription factors","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","ERKs are inactivated"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{curcumin,458-37-7,458377,Diferuloylmethane,"Natural yellow 3","Turmeric yellow",Curcuma,Turmeric,"Indian saffron","Kacha haldi",Gelbwurz,"Curcumin I",Souchet,Haidr,Halad,Haldar,Halud,"Merita earth","
Terra Merita","Yellow Ginger",(1E,6E)-1,6E)1,7-Bis(4-hy,7Bis(4hy,T1516,81025,NSC32982,"NSC 32982
NSC 32982",Curcumin}

> <pdid>
PD003342

> <targets>
{Autophagy,Epigenetic Reader Domain,Ferroptosis,Histone Acetyltransferase,Influenza Virus,Keap1-Nrf2,Mitophagy}

> <classes>
{Anti-infection,Apoptosis,Autophagy,Epigenetics,NF-ºB}

> <pubchem_cids>
{969516}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8813   -1.4408    0.0000 C   0  0
   -4.8896   -2.5354    0.0000 O   0  0
   -6.2433   -1.8893    0.0000 C   0  0
   -7.5616   -2.6011    0.0000 C   0  0
   -8.8392   -1.8152    0.0000 O   0  0
   -6.0471   -0.4022    0.0000 C   0  0
   -4.5721   -0.1292    0.0000 C   0  0
   -3.9177    1.2205    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  2  1  0
 10  6  2  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 11  1  0
 17 18  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23785

> <plate>
PLATE 005

> <well>
B8

> <supplier_cmpd_name>
Cordycepin

> <ctcr_id>
3951

> <supplier_cmpd_id>
T2993

> <smiles>
Nc1ncnc2n(cnc12)C3OC(CO)CC3O

> <pd_targets>
{RORC,ALOX15,TIM23,NS5B,ADORA1}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3",Enzyme,Oxidored
uctase,"Unclassified protein","Membrane receptor",Transferase,"Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Nucleotide-like receptor (family A GPCR)","Adenosine rece
ptor"}

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

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX3","RUNX3 Regulates Immune Response and Cell Migration",Metaboli
sm,"Metabolism of lipids","Biosynthesis of specialized proresolving mediators (SPMs)","Biosynthesis of DPA-derived SPMs","Biosynthesis of DPAn-3 SPMs","Biosynthesis of DPAn-3-derived protectins and re
solvins",Disease,"Signal Transduction","Infectious disease","Signaling by GPCR","SARS-CoV Infections","GPCR ligand binding","Potential therapeutics for SARS","Class A/1 (Rhodopsin-like receptors)","Nu
cleotide-like (purinergic) receptors","Adenosine P1 receptors"}

> <broad_targets>
{}

> <broad_moa>
{"DNA inhibitor"}

> <synonyms>
{3-Deoxyadenosine,3Deoxyadenosine,NSC63984,"ADENOSINE, 3'-DEOXY-","ADENOSINE, 3'DEOXY",CHEMBL42814,MLS003389401,NSC401022,2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol,2(6aminopurin9yl)5(hydroxym
ethyl)oxolan3ol,9-(.beta.-D-3'-Deoxyribofuranosyl)adenine,9(.beta.D3'Deoxyribofuranosyl)adenine,".beta.-D-erythro-Pentofuranoside, adenine-9 3-deoxy-",".beta.DerythroPentofuranoside, adenine9 3deoxy",
9H-Purine,9HPurine,6-,6,T2993,"NSC 63984",Cordycepin}

> <pdid>
PD006989

> <targets>
{Antibiotic,Autophagy,Bacterial,MMP}

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

> <pubchem_cids>
{248010}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 19 21  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -5.1962    1.5000    0.0000 O   0  0
    2.5987    1.5004    0.0000 C   0  0
    2.6012    3.0005    0.0000 C   0  0
    3.9014    3.7484    0.0000 C   0  0
    5.1993    2.9963    0.0000 C   0  0
    5.1969    1.4963    0.0000 C   0  0
    3.8967    0.7484    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10  1  1  0
 10 11  2  0
  8 12  1  0
  6 13  1  0
  2 14  1  6
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23786

> <plate>
PLATE 005

> <well>
B9

> <supplier_cmpd_name>
Pinocembrin

> <ctcr_id>
11401

> <supplier_cmpd_id>
T2992

> <smiles>
C1[C@H](Oc2cc(cc(c2C1=O)O)O)c1ccccc1

> <pd_targets>
{CYP1A1,CYP1B1,CYP1A2,CYP19A1,HPD}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450",Oxidoreductase,"Cytochrome P450 family 1","Cytochrome P450 family 19","Cytochrome P450 family 1A","Cytochrome P450 family 1B","Cytochrome P450 family 19A","Cytochrome P450 1A
1","Cytochrome P450 1B1","Cytochrome P450 19A1"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP1 family",CYP11,CYP17,CYP19,"CYP20 and CYP21 families"}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Cytochrome P450 - arranged by substrate type",Xenobiotics,"Endogenous sterols","Aromatic amines can be N-hydroxylated or
 N-dealkylated by CYP1A2"}

> <broad_targets>
{CYP1B1}

> <broad_moa>
{"cytochrome P450 inhibitor"}

> <synonyms>
{Pinocembrin,480-39-7,480397,(+)-Pinocembrin,(+)Pinocembrin,(2S)-pinocembrin,(2S)pinocembrin,"4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-phenyl-, (2S)-","4H1Benzopyran4one, 2,3dihydro5,7dihydr
oxy2phenyl, (2S)","(S)-5,7-dihydroxy-2-phenylchroman-4-one","(S)5,7dihydroxy2phenylchroman4one",UNII-8T7C8CH791,UNII8T7C8CH791,"(2s)-5,7-dihydroxy-2-phenyl-2,3-dihydro-4h-chromen-4-one","(2s)5,7dihydr
oxy2phenyl2,3dihydro4hchromen4one",(S),T2992}

> <pdid>
PD056515

> <targets>
{NF-¦ÊB,Autophagy,Bacterial,Reactive Oxygen Species}

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

> <pubchem_cids>
{68071}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 O   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  9  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18  6  1  0
 18 19  2  0
 19  2  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23787

> <plate>
PLATE 005

> <well>
B10

> <supplier_cmpd_name>
Chrysophanic Acid

> <ctcr_id>
6506

> <supplier_cmpd_id>
T2995

> <smiles>
Cc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1

> <pd_targets>
{KDM4E,KMT2A,MEN1,RECQL,ELANE,MAPT,PTGS2,MAPK1,CYP3A4,PTGS1,TSHR,ALDH1A1,TDP1}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Other cytosolic protein","Membrane receptor",Eraser,Reader,Protease,Oxidoreductase,Kinase,"Cytochrome P450","Family A G protein-coupled receptor",Hydrolase,"Lysine deme
thylase",Bromodomain,"Serine protease","Protein Kinase","Cytochrome P450 family 3","Peptide receptor (family A GPCR)","Jumonji domain-containing","Serine protease PA clan","CMGC protein kinase group",
"Cytochrome P450 family 3A","Glycohormone receptor","Serine protease S1A subfamily","CMGC protein kinase MAPK family","Cytochrome P450 3A4","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","Peptidases and proteinases","Eicosanoid turnover","Kinases (EC 2.7.x.x)","Cytochrome P450","G protein-coupled receptors","1.14.11.- Histone demethylas
es","PA: Serine (S) Peptidases",Cyclooxygenase,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP3 family","Glycoprotein hormone receptors","S1: Chymotrypsin","Mitogen-activated protein kinases (MAP
 kinases)","ERK subfamily"}

> <pathway_reactome>
{"Immune System","Neuronal System",Metabolism,Disease,"DNA Repair","Innate Immune System","Transmission across Chemical Synapses","Metabolism of lipids","Infectious disease","Biological oxidations","D
NA Double-Strand Break Repair","Complement cascade","Neurotransmitter receptors and postsynaptic signal transmission","Biosynthesis of specialized proresolving mediators (SPMs)","Toll-like Receptor Ca
scades","Fatty acid metabolism","Leishmania infection","Phase I - Functionalization of compounds","Nonhomologous End-Joining (NHEJ)","Regulation of Complement cascade","Activation of NMDA receptors an
d postsynaptic events","Biosynthesis of DPA-derived SPMs","Toll Like Receptor 5 (TLR5) Cascade","Biosynthesis of DHA-derived SPMs","Arachidonic acid metabolism","Leishmania parasite growth and surviva
l","Ethanol oxidation","Post NMDA receptor activation events","Biosynthesis of DPAn-3 SPMs","MyD88 cascade initiated on plasma membrane","Biosynthesis of maresins","Synthesis of Prostaglandins (PG) an
d Thromboxanes (TX)","Anti-inflammatory response favouring Leishmania parasite infection","Activation of AMPK downstream of NMDARs","MAP kinase activation","Biosynthesis of maresin-like SPMs","ADORA2B
 mediated anti-inflammatory cytokines production","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{EGFR,MTOR}

> <broad_moa>
{"EGFR inhibitor"}

> <synonyms>
{"CHRYSOPHANIC ACID",481-74-3,481743,"1,8-Dihydroxy-3-methylanthraquinone","1,8Dihydroxy3methylanthraquinone",3-Methylchrysazin,3Methylchrysazin,"Turkey rhubarb","1,8-dihydroxy-3-methylanthracene-9,10
-dione","1,8dihydroxy3methylanthracene9,10dione","NSC 37132","NSC 646567","Crysophanic acid",1,8-Dihydroxy-3-methyl-9,8Dihydroxy3methyl9,10-anthrace,10anthrace,T2995,300545,"Chrysophanic Acid",CHRYSOP
HANOL}

> <pdid>
PD002009

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{10208}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
   -1.2946   -3.7531    0.0000 O   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3070   -5.2502    0.0000 C   0  0
    2.6078   -5.9988    0.0000 C   0  0
    2.6131   -7.4988    0.0000 C   0  0
    3.9147   -8.2443    0.0000 C   0  0
    5.2112   -7.4898    0.0000 C   0  0
    5.2060   -5.9898    0.0000 C   0  0
    3.9044   -5.2443    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  7 19  1  0
  5 20  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23788

> <plate>
PLATE 005

> <well>
B11

> <supplier_cmpd_name>
Cardamonin

> <ctcr_id>
11884

> <supplier_cmpd_id>
T2994

> <smiles>
COc1cc(cc(c1C(=O)/C=C/c1ccccc1)O)O

> <pd_targets>
{NPSR1,RORC,TGR,MAPT,KMT2A,MEN1,KCNA3}

> <pathway_gtopdb>
{"Membrane receptor","Transcription factor",Enzyme,"Other cytosolic protein","Epigenetic regulator","Ion channel","Family A G protein-coupled receptor","Nuclear receptor",Reader,"Voltage-gated ion cha
nnel","Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1",Bromodomain,"Potassium channels","Short peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group F"
,"Voltage-gated potassium channel","Neuropeptide receptor","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,"Ion channels","G protein-coupled receptors","Nuclear hormone receptors","Voltage-gated ion channels","Neuropeptide S receptor","1F. Retinoic acid-related orphans","Potassium channels","Vol
tage-gated potassium channels"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Neuronal System","Infectious disease","RNA Polymerase II Transcription","Transmission across Chemical Synapses","Potassium Channels","Leishmania infection",
"Generic Transcription Pathway","Neurotransmitter receptors and postsynaptic signal transmission","Voltage gated Potassium channels","Leishmania parasite growth and survival","Transcriptional regulati
on by RUNX3","Activation of NMDA receptors and postsynaptic events","Anti-inflammatory response favouring Leishmania parasite infection","RUNX3 Regulates Immune Response and Cell Migration","Post NMDA
 receptor activation events","ADORA2B mediated anti-inflammatory cytokines production","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Cardamonin,19309-14-9,19309149,CARDAMOMIN,"Alpinetin chalcone",Dihydroxymethoxychalcone,18956-16-6,18956166,"2',4'-dihydroxy-6'-methoxychalcone","2',4'dihydroxy6'methoxychalcone",UNII-H8KP1OJ8JX,UNII
H8KP1OJ8JX,"1-(2,4-dihydroxy-6-methoxyphenyl)-3-phenylprop-2-en-1-one","1(2,4dihydroxy6methoxyphenyl)3phenylprop2en1one",2-Propen-1-one,2Propen1one,1-(2,1(2,4-dihydroxy-6-metho,4dihydroxy6metho,T2994}

> <pdid>
PD017240

> <targets>
{hTRPA1 cation channel,Aryl Hydrocarbon Receptor,NOD-like Receptor (NLR)}

> <classes>
{Membrane transporter/Ion channel,Immunology/Inflammation}

> <pubchem_cids>
{641785}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 46 52  0  0  1  0            999 V2000
   -3.2929   -7.2170    0.0000 C   0  0
   -2.0030   -6.4513    0.0000 O   0  0
   -2.0200   -4.9500    0.0000 C   0  0
   -3.3000   -4.2300    0.0000 C   0  0
   -3.3000   -2.7600    0.0000 C   0  0
   -2.0200   -2.0200    0.0000 C   0  0
   -2.0200   -0.4500    0.0000 C   0  0
   -3.9500   -0.4700    0.0000 C   0  0  2  0  0  0
   -5.0000   -1.5400    0.0000 N   0  0
   -4.6118   -2.9889    0.0000 C   0  0
   -6.5100   -1.1200    0.0000 C   0  0
   -6.9200    0.2800    0.0000 C   0  0
   -5.8400    1.3800    0.0000 C   0  0
   -6.2600    2.8500    0.0000 C   0  0
   -5.2100    3.9300    0.0000 C   0  0
   -5.6275    5.3711    0.0000 O   0  0
   -7.0838    5.7305    0.0000 C   0  0
   -3.7000    3.5300    0.0000 C   0  0
   -2.6357    4.5878    0.0000 O   0  0
   -3.0181    6.0382    0.0000 C   0  0
   -3.3000    2.0800    0.0000 C   0  0
   -0.4000    1.1200    0.0000 O   0  0
    2.2900    1.7300    0.0000 C   0  0
    3.2900    0.5100    0.0000 C   0  0
    4.8600    0.7600    0.0000 C   0  0
    5.7900   -0.4200    0.0000 C   0  0  2  0  0  0
    5.5800   -2.1500    0.0000 C   0  0
    4.2600   -2.8700    0.0000 C   0  0
    3.0600   -2.1300    0.0000 C   0  0
    1.7700   -2.8300    0.0000 C   0  0
    1.7300   -4.2600    0.0000 C   0  0
    0.4800   -4.9800    0.0000 O   0  0
   -0.7800   -4.2300    0.0000 C   0  0
   -0.7800   -2.7600    0.0000 C   0  0
    2.9600   -5.0100    0.0000 C   0  0
    4.2400   -4.3200    0.0000 C   0  0
    7.3300   -0.1600    0.0000 N   0  0
    8.2718   -1.3275    0.0000 C   0  0
    7.8900    1.2400    0.0000 C   0  0
    6.8600    2.4600    0.0000 C   0  0
    5.4200    2.1700    0.0000 C   0  0
    4.4600    3.3900    0.0000 C   0  0
    2.9200    3.1100    0.0000 C   0  0
    1.9893    4.2884    0.0000 O   0  0
    2.5428    5.6825    0.0000 C   0  0
   -4.3700    0.9800    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  1
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33  3  1  0
 33 34  2  0
 34  6  1  0
 31 35  1  0
 35 36  2  0
 36 28  1  0
 26 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 25  2  0
 41 42  1  0
 42 43  2  0
 43 23  1  0
 43 44  1  0
 44 45  1  0
 21 46  2  0
 46  8  1  0
 46 13  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23789

> <plate>
PLATE 005

> <well>
C2

> <supplier_cmpd_name>
Tetrandrine

> <ctcr_id>
4926

> <supplier_cmpd_id>
T2996

> <smiles>
COc1ccc2C[C@@H]3N(C)CCc4cc(OC)c(OC)c(Oc5cc6[C@H](Cc7ccc(Oc1c2)cc7)N(C)CCc6cc5OC)c34

> <pd_targets>
{RORC,CACNA1S,KMT2A,MEN1,CHRM1,CHRM2,CHRM3,CHRM4,CHRM5,CACNA1C,CACNA1D,ADRA1A,ADRA1B,ADRA1D,TP53,REP,ABCB1,SLC6A3,LEF,TGR}

> <pathway_gtopdb>
{"Transcription factor","Ion channel","Epigenetic regulator","Membrane receptor",Enzyme,Transporter,"Nuclear receptor","Voltage-gated ion channel",Reader,"Family A G protein-coupled receptor",Transfer
ase,"Primary active transporter","Nuclear hormone receptor subfamily 1","Voltage-gated calcium channel",Bromodomain,"Small molecule receptor (family A GPCR)","ATP-binding cassette","Nuclear hormone re
ceptor subfamily 1 group F","Monoamine receptor","ABCB subfamily","Nuclear hormone receptor subfamily 1 group F member 3","Acetylcholine receptor","Adrenergic receptor","Electrochemical transporter","
SLC superfamily of solute carriers","SLC06 neurotransmitter transporter family",Protease,"Metallo protease","Metallo protease MAE clan","Metallo protease M34 family"}

> <pathway_chembl>
{Receptors,"Ion channels","Other protein targets",Transporters,"Nuclear hormone receptors","Voltage-gated ion channels","Anti-infective targets","ATP-binding cassette transporter family","1F. Retinoic
 acid-related orphans","Voltage-gated calcium channels","Viral protein targets","ABCB subfamily","Coronavirus (CoV) proteins","SLC superfamily of solute carriers","SLC6 neurotransmitter transporter fa
mily","Monoamine transporter subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","Developmental Biology","Cell Cycle",Disease,Metabolism,"RNA Polymerase II Transcription","Nervous system development","Cell Cycle Checkpoints","Infectious disease",
"Abacavir transport and metabolism","Generic Transcription Pathway","Axon guidance","G1/S DNA Damage Checkpoints","SARS-CoV Infections","Abacavir transmembrane transport","Transcriptional regulation b
y RUNX3","NCAM signaling for neurite out-growth","p53-Dependent G1/S DNA damage checkpoint","SARS-CoV-2 Infection","RUNX3 Regulates Immune Response and Cell Migration","NCAM1 interactions","p53-Depend
ent G1 DNA Damage Response","SARS-CoV-2 Genome Replication and Transcription","Stabilization of p53","Replication of the SARS-CoV-2 genome","Autodegradation of the E3 ubiquitin ligase COP1","Disorders
 of transmembrane transporters","SLC transporter disorders","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Uptake and actions of bacterial toxins","Uptake and function of anthrax t
oxins"}

> <broad_targets>
{SLC6A3}

> <broad_moa>
{"calcium channel blocker"}

> <synonyms>
{tetrandrine,518-34-3,518343,D-Tetrandrine,DTetrandrine,(+)-Tetrandrine,(+)Tetrandrine,Fanchinine,Tetrandrin,"Sinomenine A",hanjisong,"(S,S)-Tetrandrine","(S,S)Tetrandrine",DL-Tetrandine,DLTetrandine,
"(S,S)-(+)-Tetrandrine","(S,S)(+)Tetrandrine","NSC 77037","Hanfangchin A",NSC-77037,NSC77037,(+-)-Tetrandine,(+)Tetrandine,d-Tetrandr,dTetrandr,CHEBI:49,UNII-29EX23D5,UNII29EX23D5,T2996,1504185,Tetran
drine,TETRANDRINE}

> <pdid>
PD001239

> <targets>
{}

> <classes>
{antihypertensive,antineoplastic,analgesic,lymphotoxin}

> <pubchem_cids>
{73078}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    1.2443   -5.8182    0.0000 N   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 C   0  0
   -2.6933   -6.3162    0.0000 O   0  0
   -0.7603   -8.0518    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  4  1  0
 13  7  1  0
  2 14  1  0
 14 15  1  0
 14 16  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23790

> <plate>
PLATE 005

> <well>
C3

> <supplier_cmpd_name>
5-hydroxytryptophan

> <ctcr_id>
6708

> <supplier_cmpd_id>
T3003

> <smiles>
NC(Cc1c[nH]c2ccc(O)cc12)C(O)=O

> <pd_targets>
{MAPT,PMP22,HSD17B10,LMNA,TSHR,NS1,CYP3A4,HTR4,HTR3A,HTR3B,ALDH1A1,ALD,HTR7,HTR2A,RORC,ALOX15,AMPC,NPSR1,NFKB1,BLM,CHRM1,KDM4E,HTR2C,HTR2B,MTOR,HTR1A,SLC36A2,SLC36A1}

> <pathway_gtopdb>
{"Other cytosolic protein","Unclassified protein",Enzyme,"Other nuclear protein","Membrane receptor","Ion channel","Transcription factor","Epigenetic regulator",Transporter,Oxidoreductase,"Family A G 
protein-coupled receptor","Cytochrome P450","Ligand-gated ion channel","Nuclear receptor",Hydrolase,Eraser,Kinase,"Electrochemical transporter","Peptide receptor (family A GPCR)","Cytochrome P450 fami
ly 3","Small molecule receptor (family A GPCR)","5HT3 receptor","Nuclear hormone receptor subfamily 1","Lysine demethylase","Protein Kinase","SLC superfamily of solute carriers","Glycohormone receptor
","Cytochrome P450 family 3A","Monoamine receptor","Nuclear hormone receptor subfamily 1 group F","Short peptide receptor (family A GPCR)","Jumonji domain-containing","Atypical protein kinase group","
SLC36 family of proton-coupled amino acid transporters","Cytochrome P450 3A4","Serotonin receptor","Nuclear hormone receptor subfamily 1 group F member 3","Neuropeptide receptor","Acetylcholine recept
or","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels",Transporters,"G protein-coupled receptors","Cytochrome P450","Ligand-gated ion channels","Nuclear hormone receptors","Eicosanoid turnover","Chromatin modifying enzyme
s","Kinases (EC 2.7.x.x)","SLC superfamily of solute carriers","Glycoprotein hormone receptors","CYP3 family","5-Hydroxytryptamine receptors","5-HT<sub>3</sub> receptors","1F. Retinoic acid-related or
phans",Lipoxygenases,"Neuropeptide S receptor","Acetylcholine receptors (muscarinic)","1.14.11.- Histone demethylases",Atypical,"SLC36 family of proton-coupled amino acid transporters","Phosphatidyl i
nositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Neuronal System","Developmental Biology",Metabolism,"Cell Cycle",Disease,"Signal Transduction","Gene expression (Transcription)","Immune System","DNA Repair","Transport of small molecules","Transmis
sion across Chemical Synapses","Nervous system development","Metabolism of amino acids and derivatives",Mitotic,"Infectious disease","Metabolism of lipids","Biological oxidations","Signaling by GPCR",
"RNA Polymerase II Transcription","Cytokine Signaling in Immune system","DNA Double-Strand Break Repair","Disorders of transmembrane transporters","SLC-mediated transmembrane transport","Neurotransmit
ter receptors and postsynaptic signal transmission","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Branched-chain amino acid catabolism","M Phase","Leishmania infection","Biosynthes
is of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","GPCR ligand binding","Generic Transcription Pathway","Signaling by Interleukins","Homology Directed Repair"
,"SLC transporter disorders","Transport of inorganic cations/anions and amino acids/oligopeptides","Activation of NMDA receptors and postsynaptic events","Mitotic Metaphase and Anaphase","Leishmania p
arasite growth and survival","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Class A/1 (Rhodopsin-like receptors)","Transcriptional regulation by RUNX3","Biosynthesis of DPA-derived SPMs","Int
erleukin-1 family signaling","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Transcriptional Regulation by TP53","Defective SLC36A2 causes iminoglycinuria (IG) and hyper
glycinuria (HG)","Amino acid transport across the plasma membrane","Post NMDA receptor activation events","Mitotic Anaphase","Anti-inflammatory response favouring Leishmania parasite infection","Biosy
nthesis of maresins","Amine ligand-binding receptors","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of DPAn-3 SPMs","Interleukin-1 signaling","HDR through Homologous Recombination
 (HRR)","Regulation of TP53 Activity","Activation of AMPK downstream of NMDARs","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of maresin-li
ke SPMs","Serotonin receptors","Biosynthesis of DPAn-3-derived protectins and resolvins","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Homologous DNA Pairing and Strand Exchange","Muscarinic acetylcho
line receptors","Regulation of TP53 Expression and Degradation","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange","Regulation of TP53 
Degradation"}

> <broad_targets>
{SLC36A1,SLC36A2}

> <broad_moa>
{neurotransmitter}

> <synonyms>
{"HYDROXYTRYPTOPHAN (5HTP","5-Hydroxy-L-tryptophan, 22","5HydroxyLtryptophan, 22",BDBM92700,2-ammonio-3-(5-hydroxy-1H-indol-3-yl)propanoate,2ammonio3(5hydroxy1Hindol3yl)propanoate,A831147,2-azaniumyl-
3-(5-oxidanyl-1H-indol-3-yl)propanoate,2azaniumyl3(5oxidanyl1Hindol3yl)propanoate,5-hydroxytryptophan,5hydroxytryptophan,56-69-9,56699,5-Hydroxy-DL-tryptophan,5HydroxyDLtryptophan,DL-5-Hydroxytryptoph
an,DL5Hydroxytryptophan,2-a,2a,T3003,T1379,S2374,L-5-Hydroxytryptophan,"5-hydroxytryptophan (5-HTP)"}

> <pdid>
PD002706

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{25243949,144}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 12 14  0  0  0  0            999 V2000
    2.5129   -2.3640    0.0000 O   0  0
    2.0715   -0.9304    0.0000 C   0  0
    3.0546    0.3862    0.0000 O   0  0
    2.0715    1.7204    0.0000 C   0  0
    2.5322    3.1479    0.0000 O   0  0
    0.5442    1.2289    0.0000 C   0  0
   -0.9831    1.7204    0.0000 C   0  0
   -0.1756    1.0358    0.0000 C   0  0
   -0.1756    0.0000    0.0000 C   0  0
   -0.9831   -0.9304    0.0000 C   0  0
   -1.9662    0.3862    0.0000 O   0  0
    0.5442   -0.4038    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
 10 12  1  0
 12  2  1  0
 12  6  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23791

> <plate>
PLATE 005

> <well>
C4

> <supplier_cmpd_name>
Norcantharidin

> <ctcr_id>
3032

> <supplier_cmpd_id>
T2894

> <smiles>
O=C1OC(=O)C2C3CCC(O3)C12

> <pd_targets>
{LMNA,KDM4E,TDP1,PPP5C,GMNN,AMPC,PPP1CA,PMP22}

> <pathway_gtopdb>
{"Other nuclear protein","Epigenetic regulator",Enzyme,"Unclassified protein",Eraser,Hydrolase,Phosphatase,"Lysine demethylase","Protein Phosphatase","Jumonji domain-containing","Serine/threonine prot
ein phosphatase"}

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

> <pathway_reactome>
{"Cell Cycle","DNA Repair","Signal Transduction","Developmental Biology",Mitotic,"DNA Double-Strand Break Repair","Signaling by GPCR","Nervous system development","M Phase","Nonhomologous End-Joining 
(NHEJ)","Mitotic G1 phase and G1/S transition","GPCR downstream signalling","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Mitotic Metaphase and Anaphase","G1/S Transition","G alpha
 (i) signalling events","Mitotic Anaphase","Activation of the pre-replicative complex","Opioid Signalling","Nuclear Envelope (NE) Reassembly","DARPP-32 events","Initiation of Nuclear Envelope (NE) Ref
ormation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Norcantharidin,5442-12-6,5442126,29745-04-8,29745048,"7-Oxabicyclo(2.2.1)heptane-2,3-dicarboxylic anhydride","7Oxabicyclo(2.2.1)heptane2,3dicarboxylic anhydride","Endothall anhydride","4,7-Epoxyisobe
nzofuran-1,3-dione, hexahydro-","4,7Epoxyisobenzofuran1,3dione, hexahydro",NCTD,"3,6-Endoxohexahydrophthalic anhydride","3,6Endoxohexahydrophthalic anhydride",(+/-)-NCTD,(+/)NCTD,Norcantharadine,(+/-)
-N,(+/)N,T2894,1504153,NORCANTHARIDIN}

> <pdid>
PD001254

> <targets>
{}

> <classes>
{"protein phosphatase inhibitor",antineoplastic}

> <pubchem_cids>
{93004}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 12 11  0  0  1  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 N   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0  2  0  0  0
    7.7999   -1.5000    0.0000 N   0  0
    9.0999    0.7500    0.0000 C   0  0
    9.0999    2.2500    0.0000 O   0  0
   10.3992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23792

> <plate>
PLATE 005

> <well>
C5

> <supplier_cmpd_name>
L-Theanine

> <ctcr_id>
958

> <supplier_cmpd_id>
T2800

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

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"glutamate receptor antagonist"}

> <synonyms>
{L-Theanine,LTheanine,Theanine,3081-61-6,3081616,Theanin,N-Ethyl-L-glutamine,NEthylLglutamine,Suntheanine,N5-Ethyl-L-glutamine,N5EthylLglutamine,"(S)-2-Amino-5-(ethylamino)-5-oxopentanoic acid","(S)2A
mino5(ethylamino)5oxopentanoic acid",n-ethylglutamine,nethylglutamine,L-gamma-Glutamylethylamide,LgammaGlutamylethylamide,N(5)-ethyl-L-glutamine,N(5)ethylLglutamine,N-gamma-Ethyl-L-glutamine,NgammaEth
ylLglutamine,UNII-8021PR16,UNII8021PR16,T2800,1505254,THEANINE}

> <pdid>
PD056224

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{439378,25201220}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 11 10  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981   -1.5000    0.0000 C   0  0
    5.0987    0.0000    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  4  8  1  0
  2  9  1  0
  1 10  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23793

> <plate>
PLATE 005

> <well>
C6

> <supplier_cmpd_name>
Ligustrazine hydrochloride

> <ctcr_id>
11064

> <supplier_cmpd_id>
T2953

> <smiles>
c1(c(nc(c(n1)C)C)C)C.Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"Ligustrazine hydrochloride",76494-51-4,76494514,"Ligustrazine HCl","2,3,5,6-tetramethylpyrazine hydrochloride","2,3,5,6tetramethylpyrazine hydrochloride",UNII-7YYD00RL0S,UNII7YYD00RL0S,"Ligustrazine
 (hydrochloride)",7YYD00RL0S,"Chuanxiongzine hydrochloride;Tetramethylpyrazine hydrochloride",T2953}

> <pdid>
PD056176

> <targets>
{Others}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{156709}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 26 29  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -7.7942    1.4999    0.0000 C   0  0
   -7.7943    2.9999    0.0000 C   0  0
   -9.0956    3.7477    0.0000 O   0  0
  -10.3935    2.9958    0.0000 C   0  0
   -6.4952    3.7500    0.0000 C   0  0
   -6.4983    5.2508    0.0000 O   0  0
   -7.7984    5.9989    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 13 14  1  0
 14  5  2  0
 14 15  1  0
 15 16  2  0
 16  3  1  0
 16 17  1  0
 17 18  1  0
 11 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 24 10  1  0
 24 25  1  0
 25 26  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23794

> <plate>
PLATE 005

> <well>
C7

> <supplier_cmpd_name>
Rotundine

> <ctcr_id>
853

> <supplier_cmpd_id>
T2714

> <smiles>
COc1cc2CCN3Cc4c(CC3c2cc1OC)ccc(OC)c4OC

> <pd_targets>
{TSHR,LMNA,LEF,SIGMAR1,CYP3A4,F3,DRD3,DRD2,DRD5}

> <pathway_gtopdb>
{"Membrane receptor","Other nuclear protein",Enzyme,"Family A G protein-coupled receptor",Protease,"Cytochrome P450","Peptide receptor (family A GPCR)","Metallo protease","Cytochrome P450 family 3","S
mall molecule receptor (family A GPCR)","Glycohormone receptor","Metallo protease MAE clan","Cytochrome P450 family 3A","Monoamine receptor","Metallo protease M34 family","Cytochrome P450 3A4","Dopami
ne receptor"}

> <pathway_chembl>
{Receptors,"Other protein targets",Enzymes,"G protein-coupled receptors","Sigma receptors","Cytochrome P450","Glycoprotein hormone receptors","CYP3 family","Dopamine receptors"}

> <pathway_reactome>
{Disease,"Cell Cycle",Metabolism,"Signal Transduction","Infectious disease",Mitotic,"Metabolism of lipids","Signaling by Receptor Tyrosine Kinases","Signaling by GPCR","Leishmania infection","M Phase"
,"Uptake and actions of bacterial toxins","SARS-CoV Infections","Biosynthesis of specialized proresolving mediators (SPMs)","Signaling by NTRKs","GPCR ligand binding","Leishmania parasite growth and s
urvival","Mitotic Metaphase and Anaphase","Uptake and function of anthrax toxins","Potential therapeutics for SARS","Biosynthesis of DHA-derived SPMs","Signaling by NTRK1 (TRKA)","Class A/1 (Rhodopsin
-like receptors)","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","Biosynthesis of maresins","Nuclear Events (kinase and transcription factor activation)","Amin
e ligand-binding receptors","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Biosynthesis of maresin-like SPMs","NGF-stimulated transcription","Dopamine re
ceptors","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{DRD1,DRD2,DRD3,HTR1A}

> <broad_moa>
{"serotonin receptor agonist"}

> <synonyms>
{2934-97-6,2934976,Rotundine,10097-84-4,10097844,DL-Tetrahydropalmatine,DLTetrahydropalmatine,"corydalis B",ROTUNDINUM,Tetrahydropalmatin,(+/-)-Tetrahydropalmatine,(+/)Tetrahydropalmatine,"2,3,9,10-Te
tramethoxy-5,8,13,13a-tetrahydro-6H-isoquino(3,2-a)isoquinoline","2,3,9,10Tetramethoxy5,8,13,13atetrahydro6Hisoquino(3,2a)isoquinoline",CHEMBL187892,6H-Dibenzo,6HDibenzo,S2437}

> <pdid>
PD001244

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

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

> <pubchem_cids>
{5417}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -6.4971   -0.7525    0.0000 C   0  0
   -7.7950   -1.5046    0.0000 C   0  0
   -7.7926   -3.0046    0.0000 C   0  0
   -9.0904   -3.7567    0.0000 O   0  0
   -6.4923   -3.7525    0.0000 C   0  0
   -6.4900   -5.2525    0.0000 O   0  0
   -5.1945   -3.0005    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11  5  1  0
 11 12  2  0
 12  2  1  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 13  1  0
  8 21  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23795

> <plate>
PLATE 005

> <well>
C8

> <supplier_cmpd_name>
Fisetin

> <ctcr_id>
3121

> <supplier_cmpd_id>
T2879

> <smiles>
Oc1ccc2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)O

> <pd_targets>
{HSD17B10,APEX1,CASP7,MAPT,MAPK1,CYP3A4,ARG1,PIM1,MAPK10,GLO1,ACHE,POL,CDK5,CDK5R1,CDK6,FABI,ALOX15,KMT2A,MEN1,HBB,CREBBP,CSNK2A1,CSNK2A2,CSNK2B,FABG,ALOX12,AMY1A,FFP,HPGD,CASP1,GSK3B,HSD17B3,DXR,LCK,
BCHE,GSK3A,IMPA1,CYP2C9,AURKB,DPP3,SYK,FABZ,LMNA,XDH,CCNB1,CCNB2,CCNB3,CDK1,CDK2,ALD,CSNK2A3,TOP2A,RECQL,KDM4E,ALDH1A1,MAPK14}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Epigenetic regulator","Secreted protein","Other nuclear protein",Oxidoreductase,Protease,Kinase,"Cytochrome P450",Hydrolase,Lyase,Reader,Writer,Transferase,Isomerase
,Eraser,"Cysteine protease","Protein Kinase","Cytochrome P450 family 3",Bromodomain,"Histone acetyltransferase","Cytochrome P450 family 2","Metallo protease","Lysine demethylase","Cysteine protease CD
 clan","CMGC protein kinase group","Cytochrome P450 family 3A","CAMK protein kinase group","p300/CBP family","Other protein kinase group","TK protein kinase group","Cysteine protease CA clan","Cytochr
ome P450 family 2C","Metallo protease MAE clan","Jumonji domain-containing","Cysteine protease C14 family","CMGC protein kinase MAPK family","Cytochrome P450 3A4","CAMK protein kinase PIM family","CMG
C protein kinase CDK family","Other protein kinase CK2 family","CMGC protein kinase GSK family","Tyrosine protein kinase Src family","Cysteine protease C1A family","Cytochrome P450 2C9","Other protein
 kinase AUR family","Metallo protease M49 family","Tyrosine protein kinase Syk family","CMGC protein kinase ERK1","CMGC protein kinase JNK subfamily","CMGC protein kinase CDC2 subfamily","CMGC protein
 kinase p38 subfamily"}

> <pathway_chembl>
{Enzymes,"Other protein targets",Receptors,"Peptidases and proteinases","Kinases (EC 2.7.x.x)","Cytochrome P450","L-Arginine turnover","Acetylcholine turnover","Eicosanoid turnover","Bromodomain-conta
ining proteins","Catalytic receptors","Inositol phosphate turnover","1.-.-.- Oxidoreductases","DNA topoisomerases","Chromatin modifying enzymes","CD: Cysteine (C) Peptidases","CMGC: Containing CDK",MA
PK,GSK3,"CLK families","CYP3 family",Arginase,"CAMK: Calcium/calmodulin-dependent protein kinases",Lipoxygenases,"Non-enzymatic BRD containing proteins","Prostaglandin synthases","Receptor kinases","I
nositol monophosphatase","CYP2 family: drug metabolising subset","MA: Metallo (M) Peptidases","1.14.11.- Histone demethylases","C14: Caspase","Mitogen-activated protein kinases (MAP kinases)","PIM fam
ily","Cyclin-dependent kinase (CDK) family","Glycogen synthase kinase (GSK) family","TK: Tyrosine kinase","Other protein kinases","M49: Dipeptidyl-peptidase III","ERK subfamily","JNK subfamily","CDK4 
subfamily","GSK subfamily","Non-receptor tyrosine kinases (nRTKs)","Aurora kinase (Aur) family","CDK1 subfamily","Casein kinase 2 (CK2) family","p38 subfamily","Src family","Syk family"}

> <pathway_reactome>
{Metabolism,"DNA Repair","Programmed Cell Death","Neuronal System","Immune System",Disease,"Cell Cycle","Gene expression (Transcription)","Metabolism of amino acids and derivatives","Base Excision Rep
air",Apoptosis,"Transmission across Chemical Synapses","Innate Immune System","Metabolism of lipids","Diseases of signal transduction by growth factor receptors and second messengers","The citric acid
 (TCA) cycle and respiratory electron transport",Mitotic,"RNA Polymerase II Transcription","Infectious disease","Inositol phosphate metabolism","Biological oxidations","Metabolism of nucleotides","Bra
nched-chain amino acid catabolism","Resolution of Abasic Sites (AP sites)","Intrinsic Pathway for Apoptosis","Neurotransmitter receptors and postsynaptic signal transmission","Toll-like Receptor Casca
des","Biosynthesis of specialized proresolving mediators (SPMs)","Neutrophil degranulation","FLT3 signaling in disease","Pyruvate metabolism and Citric Acid (TCA) cycle","Phospholipid metabolism","Mit
otic G1 phase and G1/S transition","Generic Transcription Pathway","SARS-CoV Infections","Fatty acid metabolism","HIV Infection","Synthesis of IP2",IP,"and Ins in the cytosol","Phase I - Functionaliza
tion of compounds","M Phase","Leishmania infection","Nucleobase catabolism","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Apoptotic factor-mediated response","Activat
ion of NMDA receptors and postsynaptic events","Toll Like Receptor 5 (TLR5) Cascade","Biosynthesis of DHA-derived SPMs","Signaling by FLT3 ITD and TKD mutants","Pyruvate metabolism","Glycerophospholip
id biosynthesis","G1 Phase","Biosynthesis of DPA-derived SPMs","Transcriptional Regulation by TP53","SARS-CoV-1 Infection","Fatty acyl-CoA biosynthesis","Host Interactions of HIV factors","Cytochrome 
P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","Purine catabolism","G0 and Early G1","Ethanol oxidation","PCNA-Dependent Long Patch Base 
Excision Repair","Cytochrome c-mediated apoptotic response","Post NMDA receptor activation events","MyD88 cascade initiated on plasma membrane","Biosynthesis of maresins","STAT5 activation downstream 
of FLT3 ITD mutants","Synthesis of PC","Cyclin D associated events in G1","Biosynthesis of DPAn-3 SPMs","TP53 Regulates Transcription of Cell Death Genes","Biosynthesis of D-series resolvins","SARS-Co
V-1 Genome Replication and Transcription","Synthesis of very long-chain fatty acyl-CoAs","The role of Nef in HIV-1 replication and disease pathogenesis",Xenobiotics,"Mitotic Anaphase","Anti-inflammato
ry response favouring Leishmania parasite infection","Regulation of TP53 Activity","Transcription of E2F targets under negative control by DREAM complex","Activation of caspases through apoptosome-med
iated cleavage","Activation of AMPK downstream of NMDARs","MAP kinase activation","Biosynthesis of maresin-like SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins","TP53 Regulates Transcri
ption of Genes Involved in Cytochrome C Release","Biosynthesis of DPAn-3-derived maresins","TP53 Regulates Transcription of Caspase Activators and Caspases","Replication of the SARS-CoV-1 genome","Nef
-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","CYP2E1 reactions","Separation of Sister Chromatids","FCGR3A-mediated IL10 synthesis","Nuclear Envelope (NE
) Reassembly","Regulation of TP53 Expression and Degradation","Regulation of TP53 Activity through Phosphorylation","MAPK targets/ Nuclear events mediated by MAP kinases","Nef Mediated CD4 Down-regula
tion","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation","ERK/MAPK targets","Activation of the AP-1 family of transcription factors","ERKs are inactivated"}

> <broad_targets>
{CDK6,FASN}

> <broad_moa>
{"Aurora kinase inhibitor"}

> <synonyms>
{528-48-3,528483,5-Desoxyquercetin,5Desoxyquercetin,"2-(3,4-Dihydroxyphenyl)-3,7-dihydroxy-4H-chromen-4-one","2(3,4Dihydroxyphenyl)3,7dihydroxy4Hchromen4one","3,3',4',7-Tetrahydroxyflavone","3,3',4',7
Tetrahydroxyflavone",Cotinin,Fustel,Viset,Fisetholz,Superfustel,Fietin,Fustet,"Junger fustik","3,7,3',4'-Tetrahydroxyflavone","3,7,3',4'Tetrahydroxyflavone","Ventin sumach",T2879,NSC407010,"NSC 407010
",Fisetin}

> <pdid>
PD001338

> <targets>
{PPAR,Sirtuin,TNF Receptor}

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

> <pubchem_cids>
{5281614}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 43 48  0  0  0  0            999 V2000
    1.2626   -2.2300    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 O   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2991    5.2500    0.0000 O   0  0
    0.0000    3.0000    0.0000 C   0  0
    2.5629    0.0216    0.0000 C   0  0
    2.5262    1.5212    0.0000 C   0  0
    3.8064    2.3028    0.0000 C   0  0
    3.7697    3.8023    0.0000 O   0  0
    5.1235    1.5848    0.0000 C   0  0
    6.4037    2.3664    0.0000 O   0  0
    5.1602    0.0853    0.0000 C   0  0
    3.8799   -0.6963    0.0000 C   0  0
    2.5235   -3.0440    0.0000 C   0  0
    2.4774   -4.5421    0.0000 C   0  0
    3.7528   -5.3316    0.0000 O   0  0
    5.0742   -4.6217    0.0000 C   0  0
    5.1202   -3.1224    0.0000 C   0  0
    3.8447   -2.3330    0.0000 C   0  0
    6.4416   -2.4126    0.0000 C   0  0
    6.4875   -0.9133    0.0000 O   0  0
    7.7170   -3.2020    0.0000 C   0  0
    7.6711   -4.7013    0.0000 C   0  0
    8.9465   -5.4907    0.0000 O   0  0
    6.3497   -5.4111    0.0000 C   0  0
    1.1553   -5.2523    0.0000 C   0  0
   -0.1215   -4.4649    0.0000 C   0  0
   -1.4418   -5.1768    0.0000 C   0  0
   -2.7185   -4.3894    0.0000 O   0  0
   -1.4854   -6.6762    0.0000 C   0  0
   -2.8057   -7.3881    0.0000 O   0  0
   -0.2087   -7.4636    0.0000 C   0  0
    1.1116   -6.7517    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  2  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15  4  1  0
  2 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 16  1  0
  1 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 24  1  0
 28 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 27  1  0
 25 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
 43 36  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23796

> <plate>
PLATE 005

> <well>
C9

> <supplier_cmpd_name>
Proanthocyanidins

> <ctcr_id>
11065

> <supplier_cmpd_id>
T2849

> <smiles>
O(C1(Oc2c(C(O)C1O)c(O)cc(O)c2)c1cc(O)c(O)cc1)C1C(Oc2c(C1)c(O)cc(O)c2)c1cc(O)c(O)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Procyanidin,4852-22-6,4852226,20347-71-1,20347711,Procyanidins,"BRN 1675863","Procyanidin, Technical grade",SCHEMBL15091123,DTXSID90858698,CHEBI:166895,BCP25503,HY-N0794,HYN0794,C31H28O12,MFCD0166285
1,s5105,AKOS025402316,AC-8032,AC8032,CCG-270176,CCG270176,CCG-270178,CCG270178,AK321485,CS,T2849,Proanthocyanidins}

> <pdid>
PD056281

> <targets>
{Antioxidant,Bacterial,Fungal}

> <classes>
{oxidation-reduction,Anti-infection}

> <pubchem_cids>
{107876}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 28 31  0  0  1  0            999 V2000
   -2.1929   -3.7413    0.0000 C   0  0
   -0.7292   -4.0692    0.0000 C   0  0
   -0.2816   -5.5018    0.0000 C   0  0
   -1.2977   -6.6063    0.0000 C   0  0
   -0.8500   -8.0388    0.0000 C   0  0
   -1.8656   -9.1428    0.0000 O   0  0
    0.6137   -8.3668    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    3.8971    3.7500    0.0000 O   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 16  1  0
 22 23  1  6
 22 24  1  0
 24 12  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27  8  1  0
 27 11  1  0
 27 28  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23797

> <plate>
PLATE 005

> <well>
C10

> <supplier_cmpd_name>
Hyodeoxycholic acid

> <ctcr_id>
7794

> <supplier_cmpd_id>
T2968

> <smiles>
CC(CCC(=O)O)C1CCC2C3CC(O)C4CC(O)CC[C@]4(C)C3CC[C@]12C

> <pd_targets>
{GPBAR1,NR1H3,NR1H2}

> <pathway_gtopdb>
{"Membrane receptor","Transcription factor","Family A G protein-coupled receptor","Nuclear receptor","Small molecule receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","Lipid-like ligand
 receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group H","Steroid-like ligand receptor","Nuclear hormone receptor subfamily 1 group H member 3"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Nuclear hormone receptors","Bile acid receptor","1H. Liver X receptor-like receptors"}

> <pathway_reactome>
{Disease,"Metabolism of proteins","Infectious disease","Post-translational protein modification","Leishmania infection",SUMOylation,"Leishmania parasite growth and survival","SUMO E3 ligases SUMOylate
 target proteins","Anti-inflammatory response favouring Leishmania parasite infection","SUMOylation of intracellular receptors","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{}

> <broad_moa>
{"atherosclerosis formation inhibitor"}

> <synonyms>
{HDCA,"HYODEOXYCHOLIC ACID",83-49-8,83498,S2311,"Hyodeoxycholic acid (HDCA)"}

> <pdid>
PD002070

> <targets>
{Endogenous Metabolite,GPCR19}

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

> <pubchem_cids>
{146156313}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 22 25  0  0  1  0            999 V2000
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.9815   -3.8184    0.0000 C   0  0
   -2.3518   -3.2082    0.0000 C   0  0  1  0  0  0
   -2.5085   -1.7165    0.0000 C   0  0  1  0  0  0
   -3.8925   -1.1379    0.0000 O   0  0
   -3.5653   -4.0899    0.0000 O   0  0
   -3.7124    4.0029    0.0000 O   0  0
   -3.1023    5.3733    0.0000 C   0  0
   -1.6105    5.2165    0.0000 O   0  0
    4.9133    0.6415    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 11 10  1  1
 11 12  1  0
 12  3  1  6
 12 13  1  0
 13  1  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 16 11  1  0
 16 17  1  1
 15 18  1  6
  8 19  1  0
 19 20  1  0
 20 21  1  0
 21  7  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23798

> <plate>
PLATE 005

> <well>
C11

> <supplier_cmpd_name>
Lycorine chloride

> <ctcr_id>
11402

> <supplier_cmpd_id>
T2774

> <smiles>
C1CN2Cc3cc4c(cc3[C@H]3[C@H]2C1=C[C@@H]([C@H]3O)O)OCO4.Cl

> <pd_targets>
{AMPC,PAX8,RORC,ALOX15,KDM4E,TDP1}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Hydrolase,"Transcription factor","Epigenetic regulator","Nuclear receptor",Oxidoreductase,Eraser,"Nuclear hormone receptor subfamily 1","Lysine demethylase","Nuclear hor
mone receptor subfamily 1 group F","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group F member 3"}

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

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"DNA Repair","RNA Polymerase II Transcription","Metabolism of lipids","DNA Double-Strand Break Repair","Generic Transcription Pathway","Biosynthesis of sp
ecialized proresolving mediators (SPMs)","Nonhomologous End-Joining (NHEJ)","Transcriptional regulation by RUNX3","Biosynthesis of DPA-derived SPMs","RUNX3 Regulates Immune Response and Cell Migration
","Biosynthesis of DPAn-3 SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Lycorine hydrochloride",2188-68-3,2188683,"2188 68 3","Lycorine chloride","Licorin hydrochloride","Lycorine HCl","Lycorine (hydrochloride)",UNII-58F70VH0HS,UNII58F70VH0HS,"UNII 58F70VH0HS",58F70VH0H
S,MFCD00243111,Lycorine-chloride,Lycorinechloride,SCHEMBL8437600,CHEMBL2092590,DTXSID80944478,HY-N0289,HYN0289,"HY N0289",CL0,T2774}

> <pdid>
PD052913

> <targets>
{"peptidyl transferase center (PTC)",HCV}

> <classes>
{Microbiology&virology}

> <pubchem_cids>
{164943}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 20 22  0  0  1  0            999 V2000
    6.4995   -3.7442    0.0000 O   0  0
    5.1993   -2.9963    0.0000 C   0  0
    3.9014   -3.7484    0.0000 C   0  0
    2.6012   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.8967   -0.7484    0.0000 C   0  0
    5.1969   -1.4963    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  8  5  1  1
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 12  1  0
 19 20  1  0
 20  8  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23799

> <plate>
PLATE 005

> <well>
D2

> <supplier_cmpd_name>
Naringenin

> <ctcr_id>
1249

> <supplier_cmpd_id>
T2838

> <smiles>
Oc1ccc(cc1)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2

> <pd_targets>
{CBR1,CYP19A1,CYP2C19,LEF,CA4,CA7,FTL,CALM1,SHBG,CYP3A4,CYP2C9,AKR1B1,POL,CA12,DPP4,GLO1,ESR1,CYP1A2,ABCB1A,ESR2,HSD17B2,HSD17B10,GSK3B,CYP1B1,CYP1A1,PSMB5,HSD17B1,ABCC1,AKR1C1,RORC,ALOX12,KMT2A,MEN1,
TRPM3,CACNA1C}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Secreted protein","Transcription factor",Transporter,"Epigenetic regulator","Ion channel",Oxidoreductase,"Cytochrome P450",Protease,Lyase,Hydrolase,"Nuclear receptor","
Primary active transporter",Kinase,Reader,"Voltage-gated ion channel","Cytochrome P450 family 19","Cytochrome P450 family 2","Metallo protease","Cytochrome P450 family 3","Serine protease","Nuclear ho
rmone receptor subfamily 3","Cytochrome P450 family 1","ATP-binding cassette","Protein Kinase","Threonine protease","Nuclear hormone receptor subfamily 1",Bromodomain,"Voltage-gated calcium channel","
Cytochrome P450 family 19A","Cytochrome P450 family 2C","Metallo protease MAE clan","Cytochrome P450 family 3A","Serine protease SC clan","Nuclear hormone receptor subfamily 3 group A","Cytochrome P45
0 family 1A","ABCB subfamily","CMGC protein kinase group","Cytochrome P450 family 1B","Threonine protease PBT clan","ABCC subfamily","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 19A
1","Cytochrome P450 2C19","Metallo protease M34 family","Cytochrome P450 3A4","Cytochrome P450 2C9","Serine protease S9B subfamily","Nuclear hormone receptor subfamily 3 group A member 1","Cytochrome 
P450 1A1","Nuclear hormone receptor subfamily 3 group A member 2","CMGC protein kinase GSK family","Cytochrome P450 1B1","Threonine protease T1A subfamily","Nuclear hormone receptor subfamily 1 group 
F member 3"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Ion channels","Eicosanoid turnover","Cytochrome P450","Carbonic anhydrases","1.-.-.- Oxidoreductases","Peptidases and proteinases","Nuclear hormone receptors","ATP-bin
ding cassette transporter family","Kinases (EC 2.7.x.x)","Voltage-gated ion channels","Prostaglandin synthases",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","CYP2 family: drug metabolising subset","CY
P3 family","SC: Serine (S) Peptidases","Steroid hormone receptors","CYP1 family","ABCB subfamily","CMGC: Containing CDK",MAPK,GSK3,"CLK families","PB: Threonine (T) Peptidases","ABCC subfamily","1F. R
etinoic acid-related orphans",Lipoxygenases,"Transient Receptor Potential channels","Voltage-gated calcium channels","S9: Prolyl oligopeptidase","3A. Estrogen receptors","Glycogen synthase kinase (GSK
) family","T1: Proteasome","GSK subfamily"}

> <pathway_reactome>
{Metabolism,Disease,"Transport of small molecules","Vesicle-mediated transport","Neuronal System","Metabolism of proteins","Gene expression (Transcription)","Signal Transduction","Cell Cycle","Develop
mental Biology","Metabolism of lipids","Biological oxidations","Infectious disease","O2/CO2 exchange in erythrocytes","Reversible hydration of carbon dioxide","Membrane Trafficking","Transmission acro
ss Chemical Synapses","Peptide hormone metabolism","The citric acid (TCA) cycle and respiratory electron transport","RNA Polymerase II Transcription","Intracellular signaling by second messengers","Me
tabolism of amino acids and derivatives",Mitotic,"Signaling by GPCR","Ion channel transport","Nervous system development","Fatty acid metabolism","Phase I - Functionalization of compounds","Uptake and
 actions of bacterial toxins","Erythrocytes take up carbon dioxide and release oxygen","trans-Golgi Network Vesicle Budding","Neurotransmitter receptors and postsynaptic signal transmission","Biosynth
esis of specialized proresolving mediators (SPMs)","Metabolism of steroids","Incretin synthesis",secretion,"and inactivation","Pyruvate metabolism and Citric Acid (TCA) cycle","Generic Transcription P
athway","PIP3 activates AKT signaling","Branched-chain amino acid catabolism","SARS-CoV Infections","Regulation of mitotic cell cycle","GPCR downstream signalling","Stimuli-sensing channels","Axon gui
dance","Arachidonic acid metabolism","Cytochrome P450 - arranged by substrate type","Uptake and function of anthrax toxins","Golgi Associated Vesicle Biogenesis","Activation of NMDA receptors and post
synaptic events","Biosynthesis of DHA-derived SPMs","Metabolism of steroid hormones",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)","Pyruvate metabolism","Transcriptional regulation b
y RUNX1","Negative regulation of the PI3K/AKT network","SARS-CoV-1 Infection","APC/C-mediated degradation of cell cycle proteins","G alpha (i) signalling events","Bile acid and bile salt metabolism","
Transcriptional regulation by RUNX3","Biosynthesis of DPA-derived SPMs","TRP channels","NCAM signaling for neurite out-growth","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Endogenous ster
ols",Xenobiotics,"Post NMDA receptor activation events","Biosynthesis of maresins","Pregnenolone biosynthesis","RUNX1 regulates estrogen receptor mediated transcription",PI5P,"PP2A and IER3 Regulate P
I3K/AKT Signaling","Estrogen biosynthesis","SARS-CoV-1 Genome Replication and Transcription","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Visual phototransduction","
Synthesis of Leukotrienes (LT) and Eoxins (EX)","Synthesis of bile acids and bile salts","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of DPAn-3 SPMs","NCAM1 interactions","CYP2E1
 reactions","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","R
eplication of the SARS-CoV-1 genome","APC/C:Cdc20 mediated degradation of mitotic proteins","The canonical retinoid cycle in rods (twilight vision)","Synthesis of bile acids and bile salts via 24-hydr
oxycholesterol","Biosynthesis of DPAn-3-derived maresins","Ras activation upon Ca2+ influx through NMDA receptor","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cel
l cycle checkpoint","Cdc20:Phospho-APC/C mediated degradation of Cyclin A"}

> <broad_targets>
{CYP19A1,CYP1B1,ESR2,GLO1,HSD17B1}

> <broad_moa>
{"aromatase inhibitor","TRPV antagonist"}

> <synonyms>
{naringenin,480-41-1,480411,"(S)-5,7-Dihydroxy-2-(4-hydroxyphenyl)chroman-4-one","(S)5,7Dihydroxy2(4hydroxyphenyl)chroman4one",(S)-Naringenin,(S)Naringenin,pelargidanon,Salipurol,naringetol,(2S)-Narin
genin,(2S)Naringenin,salipurpol,Asahina,Naringenine,UNII-HN5425SBF2,UNIIHN5425SBF2,"CCRIS 5839",YSO1,(-)-(2S)-Naringenin,()(2S)Naringenin,CHEMBL9352,(S)-2,(S)2,3-D,3D,T2838,1500746,Naringenin,NARINGEN
IN}

> <pdid>
PD001602

> <targets>
{Endogenous Metabolite,Influenza Virus,PPAR,Reactive Oxygen Species}

> <classes>
{gibberellin antagonist,antiulcer,Anti-infection,Cell Cycle/DNA Damage,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{439246}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 18 21  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  1  0  0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 N   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -2.5980   -6.0000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5981   -3.0000    0.0000 C   0  0  1  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 15 14  1  6
 15 16  1  0
 16 17  1  0
 17  2  1  0
 17  6  1  0
 15 18  1  0
 18  7  1  0
 18 11  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23800

> <plate>
PLATE 005

> <well>
D3

> <supplier_cmpd_name>
Sophocarpine

> <ctcr_id>
7197

> <supplier_cmpd_id>
T2746

> <smiles>
O=C1C=CC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{Sophocarpine,"13,14-Didehydromatridin-15-one","13,14Didehydromatridin15one",6483-15-4,6483154,145572-44-7,145572447,"Sophocarpine Monohydrate","Matridin-15-one, 13,14-didehydro-","Matridin15one, 13,1
4didehydro",MLS006011788,CHEMBL377725,DTXSID90215126,HY-N0103,HYN0103,ZINC3881784,BBL029727,MFCD00274555,s2405,STK801894,AKOS016843687,CCG,S2405}

> <pdid>
PD043435

> <targets>
{Others,Akt,Apoptosis,Autophagy,Influenza Virus,PI3K}

> <classes>
{Anti-infection,Apoptosis,Autophagy,PI3K/Akt/mTOR}

> <pubchem_cids>
{115269}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 34 38  0  0  1  0            999 V2000
    1.2636   -2.2496    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    2.5801    0.0303    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    0.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0  2  0  0  0
   -2.5981   -4.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 O   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 C   0  0  2  0  0  0
   -7.7942   -3.0000    0.0000 C   0  0
   -9.0933   -3.7501    0.0000 C   0  0  2  0  0  0
   -9.0565   -2.2505    0.0000 C   0  0
   -9.0933   -5.2501    0.0000 C   0  0
   -7.7942   -6.0000    0.0000 C   0  0
   -6.4952   -5.2500    0.0000 C   0  0  1  0  0  0
   -6.4952   -6.7500    0.0000 C   0  0
   -5.1961   -6.0000    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0  1  0  0  0
   -3.0311   -4.2500    0.0000 C   0  0
  -10.3567   -4.5216    0.0000 C   0  0
  -11.6557   -3.7715    0.0000 O   0  0
  -10.3574   -6.0216    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10  2  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15  8  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  1
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 20  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 13  1  0
 30 19  1  0
 30 31  1  1
 22 32  1  0
 32 33  1  0
 32 34  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23801

> <plate>
PLATE 005

> <well>
D4

> <supplier_cmpd_name>
Enoxolone

> <ctcr_id>
2151

> <supplier_cmpd_id>
T0036

> <smiles>
CC1(C)[C@@H](O)CC[C@@]2(C)C1CC[C@]3(C)C2C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(O)=O

> <pd_targets>
{PYGM,HSD11B1,LMNA,FFP,MAPT,CES2,PTPN1,ALD,PTPN11,AKR1B10,CYP3A4,HSD11B2,CES1,PTPN6,PRKCH,SLCO1B3,ALOX5,SLCO1B1,GLO1}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Other cytosolic protein",Transporter,Transferase,Protease,Oxidoreductase,Hydrolase,Phosphatase,"Cytochrome P450",Kinase,"Electrochemical transporter",Lyase,"Cysteine p
rotease","Protein Phosphatase","Cytochrome P450 family 3","Protein Kinase","SLC superfamily of solute carriers","Cysteine protease CA clan","Tyrosine protein phosphatase","Cytochrome P450 family 3A","
AGC protein kinase group","SLC21/SLCO family of organic anion transporting polypeptides","Cysteine protease C1A family","Cytochrome P450 3A4","AGC protein kinase PKC family","AGC protein kinase PKC et
a subfamily"}

> <pathway_chembl>
{Enzymes,Transporters,"1.-.-.- Oxidoreductases",Phosphatases,"Cytochrome P450",Hydrolases,"Kinases (EC 2.7.x.x)","SLC superfamily of solute carriers","Eicosanoid turnover","Protein tyrosine phosphatas
es non-receptor type (PTPN)","CYP3 family","AGC: Containing PKA",PKG,"PKC families","SLCO family of organic anion transporting polypeptides",Lipoxygenases,"Protein kinase C (PKC) family","Eta subfamil
y"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Neuronal System","Gene expression (Transcription)","Immune System","Signal Transduction","Metabolism of carbohydrates","Metabolism of lipids",Mitotic,"Transmission across Che
mical Synapses","Biological oxidations","RNA Polymerase II Transcription","Innate Immune System","Metabolism of vitamins and cofactors","Cytokine Signaling in Immune system","Signaling by GPCR","The c
itric acid (TCA) cycle and respiratory electron transport","Glycogen metabolism","Metabolism of steroids","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Phase I - Functio
nalization of compounds","Generic Transcription Pathway","Toll-like Receptor Cascades","Metabolism of fat-soluble vitamins","Biosynthesis of specialized proresolving mediators (SPMs)","Interferon Sign
aling","GPCR downstream signalling","Pyruvate metabolism and Citric Acid (TCA) cycle","Glycogen breakdown (glycogenolysis)","Metabolism of steroid hormones","Mitotic Metaphase and Anaphase","Activatio
n of NMDA receptors and postsynaptic events","Transcriptional Regulation by MECP2","Toll Like Receptor 4 (TLR4) Cascade","Retinoid metabolism and transport","Biosynthesis of DHA-derived SPMs","Interfe
ron alpha/beta signaling","G alpha (z) signalling events","Bile acid and bile salt metabolism","Biosynthesis of DPA-derived SPMs","Pyruvate metabolism","Glucocorticoid biosynthesis","Mitotic Anaphase"
,"Post NMDA receptor activation events","MECP2 regulates neuronal receptors and channels","MyD88-independent TLR4 cascade","Biosynthesis of maresins","Regulation of IFNA signaling","Recycling of bile 
acids and salts","Biosynthesis of DPAn-3 SPMs","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","TRIF(TICAM1)-mediated TLR4 signaling","Biosynthesis of maresin-like SPMs","
Biosynthesis of DPAn-3-derived 13-series resolvins","Initiation of Nuclear Envelope (NE) Reformation","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon"}

> <broad_targets>
{HSD11B1}

> <broad_moa>
{"gap junction modulator"}

> <synonyms>
{Glycyrrhetin,"Uralenic acid",Arthrodont,Spectrum_000254,Spectrum000254,Spectrum-000254,"Spectrum 000254",SpecPlus_000869,SpecPlus000869,SpecPlus-000869,"SpecPlus 000869",Spectrum2_000464,Spectrum2000
464,Spectrum2-000464,"Spectrum2 000464",Spectr,1500990,ENOXOLONE}

> <pdid>
PD001522

> <targets>
{}

> <classes>
{antitussive,antiinflammatory,antibacterial}

> <pubchem_cids>
{5702287}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 14 15  0  0  0  0            999 V2000
    6.5930   -4.6843    0.0000 C   0  0
    5.1253   -4.3743    0.0000 C   0  0
    4.6589   -2.9478    0.0000 C   0  0
    3.1905   -2.6376    0.0000 C   0  0
    2.7248   -1.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.1882    2.6402    0.0000 O   0  0
    3.6065    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11  6  1  0
  7 12  1  0
 12 13  2  0
 12 14  1  0
 14  5  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23802

> <plate>
PLATE 005

> <well>
D5

> <supplier_cmpd_name>
Senkyunolide A

> <ctcr_id>
13711

> <supplier_cmpd_id>
T5S2073

> <smiles>
CCCCC1C2=C(C=CCC2)C(=O)O1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"3-N-Butyl-4,5-dihydrophthalide","3NButyl4,5dihydrophthalide",62006-39-7,62006397,"3-butyl-4,5-dihydro-3H-2-benzofuran-1-one","3butyl4,5dihydro3H2benzofuran1one",166733-97-7,166733977,"3-butyl-4,5-di
hydrophthalid","3butyl4,5dihydrophthalid",SCHEMBL4086957,CHEMBL2288883,DTXSID40977545,FT-0688347,FT0688347,"3-Butyl-4,5-dihydroisobenzofuran-1(3H)-one","3Butyl4,5dihydroisobenzofuran1(3H)one",3-Butyl-
4,3Butyl4,T5S2073,"Senkyunolide A"}

> <pdid>
PD086695

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{173843}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 32 35  0  0  0  0            999 V2000
    7.7988   -1.4819    0.0000 O   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    5.2059   -2.9909    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8939    0.7546    0.0000 O   0  0
    5.1903    1.5091    0.0000 C   0  0
    6.4920    0.7636    0.0000 C   0  0
    7.7884    1.5181    0.0000 O   0  0
    5.1821    3.0099    0.0000 C   0  0
    6.4772    3.7666    0.0000 O   0  0
    3.8794    3.7535    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -1.2991    5.2507    0.0000 C   0  0
   -0.0012    6.0029    0.0000 C   0  0
   -0.0036    7.5029    0.0000 C   0  0
   -1.3039    8.2509    0.0000 C   0  0
   -2.6017    7.4988    0.0000 C   0  0
   -2.5993    5.9988    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  2  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  2  0
  5 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 16  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 14  1  0
 25 26  1  0
 18 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23803

> <plate>
PLATE 005

> <well>
D6

> <supplier_cmpd_name>
Baicalin

> <ctcr_id>
1993

> <supplier_cmpd_id>
T2775

> <smiles>
OC1C(O)C(OC(C1O)C(O)=O)Oc2cc3OC(=CC(=O)c3c(O)c2O)c4ccccc4

> <pd_targets>
{KDM1A,PREP,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,CYP1A2,CCNB1,CDK1,ABCC2,MEX-5,FFP,IMPA1,HPGD,MAPT,KMT2A,MEN1,GAA,ALDH1A1,POS-1,P
OLB,AMPC,ALD}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Ion channel",Transporter,"Transcription factor","Other cytosolic protein",Eraser,Protease,"Ligand-gated ion channel","Cytochrome P450",Kinase,"Primary active transporte
r",Transferase,Hydrolase,Reader,Oxidoreductase,"Lysine demethylase","Serine protease","GABA-A receptor","Cytochrome P450 family 1","Protein Kinase","ATP-binding cassette",Bromodomain,"Lysine-specific 
demethylase","Serine protease SC clan","Cytochrome P450 family 1A","CMGC protein kinase group","ABCC subfamily","Serine protease S9A subfamily","Cytochrome P450 1A1","CMGC protein kinase CDK family","
CMGC protein kinase CDC2 subfamily"}

> <pathway_chembl>
{Enzymes,Transporters,"Chromatin modifying enzymes","Peptidases and proteinases","Cytochrome P450","ATP-binding cassette transporter family","Inositol phosphate turnover","Eicosanoid turnover","3.2.1.
- Glycosidases","1.14.11.- Histone demethylases","SC: Serine (S) Peptidases","CYP1 family","ABCC subfamily","Inositol monophosphatase","Prostaglandin synthases","S9: Prolyl oligopeptidase"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,Disease,"Neuronal System","DNA Repair","Intracellular signaling by second messengers","Biological oxidations","Disorders of transmembrane transporters","Inositol phos
phate metabolism","Metabolism of lipids","Transmission across Chemical Synapses","Diseases of metabolism","Base Excision Repair","PIP3 activates AKT signaling","Phase I - Functionalization of compound
s","ABC transporter disorders","Synthesis of IP2",IP,"and Ins in the cytosol","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal transmissi
on","Diseases of carbohydrate metabolism","Resolution of Abasic Sites (AP sites)","PTEN Regulation","Cytochrome P450 - arranged by substrate type","Defective ABCC2 causes DJS","Biosynthesis of DHA-der
ived SPMs","Activation of NMDA receptors and postsynaptic events","Glycogen storage diseases","Ethanol oxidation","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Regula
tion of PTEN gene transcription",Xenobiotics,"Biosynthesis of D-series resolvins","Post NMDA receptor activation events","Glycogen storage disease type II (GAA)","PCNA-Dependent Long Patch Base Excisi
on Repair","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NCGC00247621-01,NCGC0024762101,Oprea1_484812,Oprea1484812,Oprea1-484812,"Oprea1 484812","Flavone base + 3O, O-HexA","Flavone base + 3O, OHexA",MLS000563431,SMR000232281,AC1MWZI0,"5,6-dihydroxy-4-oxo-
2-phenyl-4H-chromen-7-yl hexopyranosiduronic acid","5,6dihydroxy4oxo2phenyl4Hchromen7yl hexopyranosiduronic acid",BAICAILIN,BDBM55,MLS006011777,I06-0513,I060513,CHEMBL1447301,SCHEMBL12420442,cid_38075
59,cid3807559,cid-3807559,"cid 3807559",Mol,S2269,Baicalin}

> <pdid>
PD000637

> <targets>
{Others,Autophagy,HIV,NF-ºB}

> <classes>
{Others,Anti-infection,Autophagy,NF-ºB}

> <pubchem_cids>
{3807559}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 26 31  0  0  0  0            999 V2000
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 O   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.9492    0.8772    0.0000 O   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -1.9915    4.2792    0.0000 C   0  0
   -2.9969    5.3923    0.0000 O   0  0
   -4.3663    4.7800    0.0000 C   0  0
   -5.6673    5.5280    0.0000 C   0  0
   -5.7817    7.0187    0.0000 C   0  0
   -7.1347    7.6663    0.0000 C   0  0
   -8.3721    6.8183    0.0000 C   0  0
   -9.8293    7.1705    0.0000 O   0  0
  -10.6148    5.8926    0.0000 C   0  0
   -9.6421    4.7507    0.0000 O   0  0
   -8.2564    5.3228    0.0000 C   0  0
   -6.9034    4.6752    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9  1  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
 25 26  2  0
 26 18  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23804

> <plate>
PLATE 005

> <well>
D7

> <supplier_cmpd_name>
Sesamin

> <ctcr_id>
5105

> <supplier_cmpd_id>
T2919

> <smiles>
C1Oc2ccc(cc2O1)C3OCC4C3COC4c5ccc6OCOc6c5

> <pd_targets>
{CYP4F2,CYP2C19,CYP2C9,CYP2D6,CYP3A4,MAPT}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450","Cytochrome P450 family 4","Cytochrome P450 family 4F","Cytochrome P450 4F2","Other cytosolic protein","Cytochrome P450 family 2","Cytochrome P450 family 3","Cytochrome P450 
family 2C","Cytochrome P450 family 2D","Cytochrome P450 family 3A","Cytochrome P450 2C19","Cytochrome P450 2C9","Cytochrome P450 2D6","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP4 family","CYP2 family: drug metabolising subset","CYP3 family"}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Cytochrome P450 - arranged by substrate type",Eicosanoids,"Neuronal System","Metabolism of lipids","Transmission across 
Chemical Synapses","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal transmission","Biosynthesis of DHA-derived SPMs","Activation of NMDA 
receptors and postsynaptic events",Xenobiotics,"Biosynthesis of maresins","Post NMDA receptor activation events","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","Activation of AMPK downstream o
f NMDARs"}

> <broad_targets>
{}

> <broad_moa>
{"NFkB pathway inhibitor"}

> <synonyms>
{Asarinin,d-Sesamin,dSesamin,"d Sesamin",DESAMIN,"PSEUDO CUBEBIN","Sesamin, (+)-","Sesamin, (+)",NSC640330,7076-24-6,7076246,"7076 24 6",D-(+)-Sesamin,D(+)Sesamin,"D (+) Sesamin",NSC36403,"AI 3-21202"
,"AI 321202","AI 3 21202",133-05,13305,S2392,Sesamin}

> <pdid>
PD020839

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5204}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 15 16  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0031    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13  6  1  0
  4 14  1  0
 14 15  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23805

> <plate>
PLATE 005

> <well>
D8

> <supplier_cmpd_name>
Scoparone

> <ctcr_id>
11067

> <supplier_cmpd_id>
T2729

> <smiles>
COc1c(cc2c(c1)ccc(=O)o2)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Scoparone,"6,7-DIMETHOXYCOUMARIN","6,7DIMETHOXYCOUMARIN",120-08-1,120081,"6,7-Dimethylesculetin","6,7Dimethylesculetin",Escoparone,Scoparon,"Aesculetin dimethyl ether","6,7-Dimethoxy-2-benzopyrone","
6,7Dimethoxy2benzopyrone","Esculetin dimethyl ether","6,7-Dimethoxy-2H-chromen-2-one","6,7Dimethoxy2Hchromen2one","6,7-dimethoxychromen-2-one","6,7dimethoxychromen2one",2H-1-Benzo,2H1Benzo,T2729}

> <pdid>
PD044382

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{8417}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3070   -5.2502    0.0000 C   0  0
    2.6071   -5.9984    0.0000 O   0  0
    0.0093   -6.0025    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  3 12  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23806

> <plate>
PLATE 005

> <well>
D9

> <supplier_cmpd_name>
p-Coumaric acid

> <ctcr_id>
12089

> <supplier_cmpd_id>
T2863

> <smiles>
c1cc(ccc1/C=C/C(=O)O)O

> <pd_targets>
{TYR,CA14,CA6,CA13,CA12,CA5A,AKR1B1,CA9,ESR2,MTCA1,CA3,CA1,CA4,AKR1B10,DPP4,MTCA2,CA5B,DYRK1A,MAL12,CA7,CA2,XDH,ESR1,HCAR2}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Membrane receptor",Oxidoreductase,Lyase,"Nuclear receptor",Protease,Kinase,Hydrolase,"Family A G protein-coupled receptor","Nuclear hormone receptor subfamily 3","Serin
e protease","Protein Kinase","Small molecule receptor (family A GPCR)","Nuclear hormone receptor subfamily 3 group A","Serine protease SC clan","CMGC protein kinase group","Carboxylic acid receptor","
Nuclear hormone receptor subfamily 3 group A member 2","Serine protease S9B subfamily","CMGC protein kinase DYRK family","Nuclear hormone receptor subfamily 3 group A member 1","Hydroxycarboxylic acid
 receptor","CMGC protein kinase Dyrk1 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"1.-.-.- Oxidoreductases","Carbonic anhydrases","Nuclear hormone receptors","Peptidases and proteinases","Kinases (EC 2.7.x.x)","G protein-coupled receptors","Steroid hormone recept
ors","SC: Serine (S) Peptidases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Hydroxycarboxylic acid receptors","3A. Estrogen receptors","S9: Prolyl oligopeptidase","Dual-specificity tyrosine-(Y)-
phosphorylation regulated kinase (DYRK) family","Dyrk1 subfamily"}

> <pathway_reactome>
{Metabolism,"Cellular responses to external stimuli","Signal Transduction","Immune System","Transport of small molecules","Metabolism of proteins","Cell Cycle","Gene expression (Transcription)","Metab
olism of amino acids and derivatives","Reversible hydration of carbon dioxide","Metabolism of lipids","Cellular responses to stress","Intracellular signaling by second messengers","Cytokine Signaling 
in Immune system","O2/CO2 exchange in erythrocytes","Metabolism of vitamins and cofactors","Peptide hormone metabolism",Mitotic,"Metabolism of nucleotides","RNA Polymerase II Transcription","Signaling
 by GPCR","Melanin biosynthesis","Metabolism of steroids","Cellular response to hypoxia","PIP3 activates AKT signaling","Signaling by Interleukins","Erythrocytes take up carbon dioxide and release oxy
gen","Metabolism of fat-soluble vitamins","Incretin synthesis",secretion,"and inactivation","Mitotic G1 phase and G1/S transition","Nucleobase catabolism","Generic Transcription Pathway","GPCR ligand 
binding","Metabolism of steroid hormones","Regulation of gene expression by Hypoxia-inducible Factor","Negative regulation of the PI3K/AKT network","Interleukin-12 family signaling","Retinoid metaboli
sm and transport",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)","G0 and Early G1","Purine catabolism","Transcriptional regulation by RUNX1","Class A/1 (Rhodopsin-like receptors)","Pr
egnenolone biosynthesis",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Interleukin-12 signaling","RUNX1 regulates estrogen receptor mediated transcription","Hydroxycarboxylic acid-binding receptor
s","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation"}

> <broad_targets>
{HCAR2,PTGR1}

> <broad_moa>
{}

> <synonyms>
{"COUMARIC ACI","p-coumaric acid","pcoumaric acid","4-Hydroxycinnamic acid","4Hydroxycinnamic acid",501-98-4,501984,"p-Hydroxycinnamic acid","pHydroxycinnamic acid","4-Coumaric acid","4Coumaric acid",
"trans-4-Hydroxycinnamic acid","trans4Hydroxycinnamic acid",7400-08-0,7400080,"trans-p-Coumaric acid","transpCoumaric acid","3-(4-hydroxyphenyl)acrylic acid","3(4hydroxyphenyl)acrylic acid","p-Cumaric
 acid","pCumaric acid","Para-Coumaric acid","ParaCoumaric acid",Hydr,T7053,T2863,"p-Hydroxy-cinnamic acid","p-Coumaric acid"}

> <pdid>
PD006508

> <targets>
{Antibiotic,Endogenous Metabolite,Prostaglandin Receptor}

> <classes>
{Microbiology&Virology,GPCR/G Protein,Metabolic Enzyme/Protease}

> <pubchem_cids>
{637542}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 11 10  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  3
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0031    0.0000 O   0  0
   -3.8976   -0.7554    0.0000 O   0  0
    5.0987   -0.7520    0.0000 Cl  0  5
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
M  CHG  2   2   1  11  -1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23807

> <plate>
PLATE 005

> <well>
D10

> <supplier_cmpd_name>
Trigonelline hydrochloride

> <ctcr_id>
12927

> <supplier_cmpd_id>
T2927

> <smiles>
C[n+]1cccc(c1)C(=O)O.[Cl-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"Trigonelline hydrochloride",6138-41-6,6138416,"trigonelline chloride","3-Carboxy-1-methylpyridinium chloride","3Carboxy1methylpyridinium chloride",UNII-89A86B74I9,UNII89A86B74I9,"Pyridinium, 3-carbo
xy-1-methyl-, chloride","Pyridinium, 3carboxy1methyl, chloride","N-Methyl-3-carboxypyridinium chloride","NMethyl3carboxypyridinium chloride",1-methylpyridin-1-ium-,1methylpyridin1ium,T2927}

> <pdid>
PD056308

> <targets>
{Others,Bacterial,Fungal,HSV}

> <classes>
{Others,Anti-infection}

> <pubchem_cids>
{134606}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  9  9  0  0  0  0            999 V2000
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 O   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -0.0031    2.7742    0.0000 C   0  0
   -1.3033    3.5223    0.0000 O   0  0
    1.6281   -2.2462    0.0000 C   0  0
    1.0161   -3.6157    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  2  0
  3  6  1  0
  6  7  2  0
  1  8  1  0
  8  9  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23808

> <plate>
PLATE 005

> <well>
D11

> <supplier_cmpd_name>
5-Hydroxymethyl-2-furaldehyde

> <ctcr_id>
13712

> <supplier_cmpd_id>
T2943

> <smiles>
c1(oc(cc1)C=O)CO

> <pd_targets>
{TSHR,AQP1,ALDH1A1}

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

> <pathway_chembl>
{Receptors,"Ion channels","G protein-coupled receptors","Other ion channels","Glycoprotein hormone receptors",Aquaporins}

> <pathway_reactome>
{Disease,"Transport of small molecules",Metabolism,"Infectious disease","Aquaporin-mediated transport","Biological oxidations","Leishmania infection","Passive transport by Aquaporins","Phase I - Funct
ionalization of compounds","Leishmania parasite growth and survival","Ethanol oxidation","Anti-inflammatory response favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory cytoki
nes production"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{HYDROXYMETHYL2FURALDEHYD,5-HYDROXYMETHYLFURFURAL,5HYDROXYMETHYLFURFURAL,67-47-0,67470,5-(hydroxymethyl)furan-2-carbaldehyde,5(hydroxymethyl)furan2carbaldehyde,5-Hydroxymethyl-2-furaldehyde,5Hydroxyme
thyl2furaldehyde,5-(Hydroxymethyl)furfural,5(Hydroxymethyl)furfural,5-(Hydroxymethyl)-2-furaldehyde,5(Hydroxymethyl)2furaldehyde,Hydroxymethylfurfural,5-(Hydroxymethyl)-2-furfural,5(Hydroxymethyl)2fur
fural,5-Oxymethylfurfu,5Oxymethylfurfu,T2943}

> <pdid>
PD056346

> <targets>
{Others,Fungal}

> <classes>
{Others,Anti-infection}

> <pubchem_cids>
{237332}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    1.2623   -2.2495    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    2.5625    0.0216    0.0000 C   0  0
    3.8972   -0.6630    0.0000 O   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981    0.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8994   -0.7523    0.0000 C   0  0
   -5.1981   -1.5046    0.0000 C   0  0
   -6.4994   -0.7568    0.0000 C   0  0
   -7.8507   -1.3779    0.0000 C   0  0
   -8.1539   -2.8469    0.0000 O   0  0
   -8.8544   -0.2632    0.0000 C   0  0
   -8.1045    1.0359    0.0000 O   0  0
   -6.6372    0.7240    0.0000 C   0  0
   -5.5166    1.7211    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 19 20  2  0
 11 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25  2  1  0
 25  9  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23809

> <plate>
PLATE 005

> <well>
E2

> <supplier_cmpd_name>
Andrographolide

> <ctcr_id>
1541

> <supplier_cmpd_id>
T2898

> <smiles>
CC1(CO)C(O)CCC2(C)C(CC=C3C(O)COC3=O)C(=C)CCC12

> <pd_targets>
{RORC,KMT2A,MEN1,CYP3A4,NR1H4,NFKB1}

> <pathway_gtopdb>
{"Transcription factor","Epigenetic regulator",Enzyme,"Nuclear receptor",Reader,"Cytochrome P450","Nuclear hormone receptor subfamily 1",Bromodomain,"Cytochrome P450 family 3","Nuclear hormone recepto
r subfamily 1 group F","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","Other cytosolic protein","Nuclear hormone receptor subfamily 1 group H
","Nuclear hormone receptor subfamily 1 group H member 4"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Cytochrome P450","1F. Retinoic acid-related orphans","CYP3 family","1H. Liver X receptor-like receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"RNA Polymerase II Transcription","Metabolism of lipids","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","Tran
scriptional regulation by RUNX3","Biosynthesis of DHA-derived SPMs","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of maresins","Biosynthesis of maresin-like SPMs","Immune System",
"Cytokine Signaling in Immune system","Metabolism of steroids","Signaling by Interleukins","Bile acid and bile salt metabolism","Interleukin-1 family signaling","Synthesis of bile acids and bile salts
","Interleukin-1 signaling","Synthesis of bile acids and bile salts via 27-hydroxycholesterol","MAP3K8 (TPL2)-dependent MAPK1/3 activation"}

> <broad_targets>
{IL1B,IL6,NFKB1,NFKB2,TNF}

> <broad_moa>
{"tumor necrosis factor production inhibitor"}

> <synonyms>
{Andropanolide,5508-58-7,5508587,869807-57-8,869807578,BCP28277,MCULE-4379391397,MCULE4379391397,NCI60_003675,NCI60003675,NCI60-003675,"NCI60 003675",S2261,Andrographolide}

> <pdid>
PD002017

> <targets>
{Others,Autophagy,Influenza Virus,NF-ºB,SARS-CoV}

> <classes>
{Others,Anti-infection,Autophagy,NF-ºB}

> <pubchem_cids>
{343585}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 36 40  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0  2  0  0  0
   -4.7631   -0.2500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 C   0  0  1  0  0  0
   -5.1961   -4.5000    0.0000 C   0  0
   -6.4952   -5.2500    0.0000 C   0  0
   -7.7942   -6.0000    0.0000 C   0  0  1  0  0  0
   -7.7942   -7.5000    0.0000 O   0  0
   -9.0933   -5.2500    0.0000 C   0  0  2  0  0  0
   -9.9593   -5.7500    0.0000 O   0  0
   -9.0933   -3.7500    0.0000 C   0  0  1  0  0  0
   -9.0565   -2.2505    0.0000 C   0  0
  -10.3567   -4.5216    0.0000 C   0  0
  -11.2465   -4.0652    0.0000 O   0  0
   -7.7942   -3.0000    0.0000 C   0  0
   -7.7942   -1.5000    0.0000 C   0  0  2  0  0  0
   -9.0933   -0.7500    0.0000 O   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0  1  0  0  0
   -5.1962   -0.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 C   0  0
   -2.5988   -0.0004    0.0000 C   0  0
   -3.4647    0.4998    0.0000 O   0  0
   -2.5994   -1.0004    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 21 25  1  0
 25 14  1  0
 25 26  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  0
 29  8  1  0
 29 13  1  0
 29 30  1  6
 31 10  1  1
 31  5  1  0
 31 32  1  0
 32  2  1  0
 32 33  1  6
  5 34  1  6
 34 35  1  0
 34 36  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23810

> <plate>
PLATE 005

> <well>
E3

> <supplier_cmpd_name>
Madecassic acid

> <ctcr_id>
4486

> <supplier_cmpd_id>
T2758

> <smiles>
C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5[C@H](O)C[C@@]34C)[C@@H]2[C@H]1C)C(O)=O

> <pd_targets>
{PTPN1}

> <pathway_gtopdb>
{Enzyme,Phosphatase,"Protein Phosphatase","Tyrosine protein phosphatase"}

> <pathway_chembl>
{Enzymes,Phosphatases,"Protein tyrosine phosphatases non-receptor type (PTPN)"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional Regulation by MECP2","MECP2 regulates neuronal receptors and channels"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Madecassic acid","6beta-hydroxyasiatic acid","6betahydroxyasiatic acid","Brahmic acid","(4R)-2alpha,3beta,6beta,23-Tetrahydroxyurs-12-en-28-oic acid","(4R)2alpha,3beta,6beta,23Tetrahydroxyurs12en28o
ic acid","6b-Hydroxyasiatic acid","6bHydroxyasiatic acid","2,3,6,23-tetrahydroxyurs-12-en-28-oic acid","2,3,6,23tetrahydroxyurs12en28oic acid",Spectrum2_000488,Spectrum2000488,Spectrum2-000488,"Spectr
um2 000488",Spectrum3_001131,Spectrum3001131,Spectrum3-001131,"Spectrum3 001131",Spectrum4,T2758,1505250,"MADECASSIC ACID"}

> <pdid>
PD000546

> <targets>
{COX,Interleukin Related,NO Synthase,TNF Receptor}

> <classes>
{wound healing,Apoptosis,Immunology/Inflammation}

> <pubchem_cids>
{6710742}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3070   -5.2502    0.0000 C   0  0
    2.6071   -5.9984    0.0000 C   0  0
    0.0093   -6.0025    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12  6  1  0
 12 13  2  0
 13  3  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23811

> <plate>
PLATE 005

> <well>
E4

> <supplier_cmpd_name>
Osthole

> <ctcr_id>
6729

> <supplier_cmpd_id>
T2848

> <smiles>
COc1ccc2C=CC(=O)Oc2c1CC=C(C)C

> <pd_targets>
{ALDH1A1,ALOX5,FTL,CYP3A4,PTGS1,TRPV3,GABRA1,GABRB2,GABRG2,ABCB1,PTGS2,XPO1}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Ion channel",Transporter,Oxidoreductase,"Cytochrome P450","Voltage-gated ion channel","Ligand-gated ion channel","Primary active transporter","Cytochrome P450 family 3"
,"Transient receptor potential channel","GABA-A receptor","ATP-binding cassette","Cytochrome P450 family 3A","ABCB subfamily","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"Ion channels",Transporters,"Other protein targets","Eicosanoid turnover","Cytochrome P450","Voltage-gated ion channels","ATP-binding cassette transporter family","Nuclear export proteins",Li
poxygenases,"CYP3 family",Cyclooxygenase,"Transient Receptor Potential channels","ABCB subfamily"}

> <pathway_reactome>
{Metabolism,"Vesicle-mediated transport","Transport of small molecules","Cell Cycle","Biological oxidations","Metabolism of lipids","Membrane Trafficking","Ion channel transport","Abacavir transport a
nd metabolism",Mitotic,"Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","trans-Golgi Network Vesicle Budding","Fatty acid metabolism","Stimuli-sen
sing channels","Abacavir transmembrane transport","M Phase","Ethanol oxidation","Biosynthesis of DPA-derived SPMs","Golgi Associated Vesicle Biogenesis","Biosynthesis of DHA-derived SPMs","Arachidonic
 acid metabolism","TRP channels","Mitotic Metaphase and Anaphase","Biosynthesis of DPAn-3 SPMs","Biosynthesis of maresins","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Mitotic Anaphase","
Biosynthesis of DPAn-3-derived 13-series resolvins","Biosynthesis of maresin-like SPMs","Separation of Sister Chromatids"}

> <broad_targets>
{}

> <broad_moa>
{"calcium channel blocker"}

> <synonyms>
{Osthole,Osthol,484-12-8,484128,Ostol,Ostole,7-methoxy-8-(3-methylbut-2-en-1-yl)-2H-chromen-2-one,7methoxy8(3methylbut2en1yl)2Hchromen2one,7-Methoxy-8-isopentenylcoumarin,7Methoxy8isopentenylcoumarin,
"2H-1-Benzopyran-2-one, 7-methoxy-8-(3-methyl-2-butenyl)-","2H1Benzopyran2one, 7methoxy8(3methyl2butenyl)",7-methoxy-8-(3-methylbut-2-enyl)chromen-2-one,7methoxy8(3methylbut2enyl)chromen2one,"NSC 3186
8",8-(3-Meth,8(3Meth,T2848,S2337,1504165,OSTHOL}

> <pdid>
PD010781

> <targets>
{Apoptosis,HBV,Histamine Receptor,Parasite}

> <classes>
{Anti-infection,Apoptosis,GPCR/G Protein,Immunology/Inflammation,Neuronal Signaling}

> <pubchem_cids>
{10228}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 21 22  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3070    5.2502    0.0000 C   0  0
    2.6078    5.9988    0.0000 C   0  0
    2.6131    7.4988    0.0000 C   0  0
    3.9147    8.2443    0.0000 C   0  0
    5.2111    7.4898    0.0000 C   0  0
    6.5127    8.2353    0.0000 O   0  0
    5.2059    5.9898    0.0000 C   0  0
    3.9043    5.2443    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15  9  1  0
  5 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  6
 18 20  1  0
 20  3  1  0
 20 21  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23812

> <plate>
PLATE 005

> <well>
E5

> <supplier_cmpd_name>
Salidroside

> <ctcr_id>
7507

> <supplier_cmpd_id>
T2717

> <smiles>
OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O

> <pd_targets>
{PTGS1}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover",Cyclooxygenase}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Fatty acid metabolism","Arachidonic acid metabolism","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)"}

> <broad_targets>
{APP}

> <broad_moa>
{"beta amyloid protein neurotoxicity inhibitor"}

> <synonyms>
{10338-51-9,10338519,Rhodioloside,Rhodosin,UNII-M983H6N1S9,UNIIM983H6N1S9,MFCD00210553,"2-(4-Hydroxyphenyl)ethyl beta-D-glucopyranoside","2(4Hydroxyphenyl)ethyl betaDglucopyranoside",CHEBI:9009,CHEMBL
465208,"p-Hydroxyphenethyl glucopyranoside","pHydroxyphenethyl glucopyranoside",M983H6N1S9,DSSTox_CID_28960,DSSToxCID28960,DSSTox-CID-28960,"DSSTox CID 28960",DSSTox_RID_83225,DSSToxRID83225,DSSTox-RI
D-83225,"DSSTox RID 83225",DSSTox_GSID_49034,DSSToxGSID49034,DSSTox-GSID-49034,"DSSTox GSID 49034",C,S2396,Salidroside}

> <pdid>
PD000379

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{159278}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 22 26  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.1143    4.0030    0.0000 N   0  0
   -0.5042    5.3733    0.0000 C   0  0
   -1.1145    6.7423    0.0000 C   0  0
   -0.2328    7.9559    0.0000 C   0  0
    1.2590    7.7991    0.0000 C   0  0
    1.8691    6.4288    0.0000 C   0  0
    0.9876    5.2165    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  6  1  0
 14  9  1  0
  7 15  1  0
 15  3  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22  2  1  0
 22 17  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23813

> <plate>
PLATE 005

> <well>
E6

> <supplier_cmpd_name>
Rutaecarpine

> <ctcr_id>
3237

> <supplier_cmpd_id>
T2972

> <smiles>
O=C1N2CCc3c([nH]c4ccccc34)C2=Nc5ccccc15

> <pd_targets>
{SMN1,PTGS2,TSHR,ALDH1A1,THPO,TP53,POLB,KDM4E,RAB9A,CYP3A4,PTGS1,HIF1A,PMP22,CYP1A1,CYP1B1,NR1H2,RORC,PKM,NPC1,BLM,CYP1A2,HSD17B10,LMNA,CHRM1,DAF-12,AMPC,MMP9,MTOR,TRPV1}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Membrane receptor","Unclassified protein","Transcription factor",Transporter,"Other nuclear protein","Ion channel",Reader,Oxidoreductase,"Family A G protein-coupled rec
eptor",Protease,Eraser,Hydrolase,"Cytochrome P450","Nuclear receptor",Kinase,"Voltage-gated ion channel","Methyl-lysine/arginine binding protein","Peptide receptor (family A GPCR)","Cysteine protease"
,"Lysine demethylase","Cytochrome P450 family 3","Cytochrome P450 family 1","Nuclear hormone receptor subfamily 1","Small molecule receptor (family A GPCR)","Metallo protease","Protein Kinase","Transi
ent receptor potential channel","Tudor domain","Glycohormone receptor","Cysteine protease CA clan","Jumonji domain-containing","Cytochrome P450 family 3A","Cytochrome P450 family 1A","Cytochrome P450 
family 1B","Nuclear hormone receptor subfamily 1 group H","Nuclear hormone receptor subfamily 1 group F","Monoamine receptor","Metallo protease MAM clan","Atypical protein kinase group","Cysteine prot
ease C1A family","Cytochrome P450 3A4","Cytochrome P450 1A1","Cytochrome P450 1B1","Nuclear hormone receptor subfamily 1 group H member 3","Nuclear hormone receptor subfamily 1 group F member 3","Acet
ylcholine receptor","Metallo protease M10A subfamily","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Ion channels","Eicosanoid turnover","G protein-coupled receptors","Chromatin modifying enzymes","Cytochrome P450","Nuclear hormone receptors","2.7.1.40 Pyruvate kinase
s","SLC superfamily of solute carriers","Peptidases and proteinases","Kinases (EC 2.7.x.x)","Voltage-gated ion channels",Cyclooxygenase,"Glycoprotein hormone receptors","1.14.11.- Histone demethylases
","CYP3 family","CYP1 family","1H. Liver X receptor-like receptors","1F. Retinoic acid-related orphans","SLC65 NPC-type cholesterol transporters","Acetylcholine receptors (muscarinic)","MA: Metallo (M
) Peptidases",Atypical,"Transient Receptor Potential channels","M10: Matrix metallopeptidase","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Metabolism of RNA",Metabolism,Disease,Hemostasis,"Cell Cycle","DNA Repair","Signal Transduction","Cellular responses to external stimuli","Developmental Biology","Metabolism of proteins","Gene expre
ssion (Transcription)","Transport of small molecules","Metabolism of non-coding RNA","Metabolism of lipids","Infectious disease","Biological oxidations","Platelet activation","signaling and aggregatio
n","Cell Cycle Checkpoints","Base Excision Repair","Signaling by Rho GTPases","Cellular responses to stress","Nervous system development","Post-translational protein modification","RNA Polymerase II T
ranscription","Metabolism of carbohydrates","Plasma lipoprotein assembly",remodeling,"and clearance","DNA Double-Strand Break Repair","Metabolism of amino acids and derivatives",Mitotic,"Signaling by 
GPCR","Ion channel transport","snRNP Assembly","Biosynthesis of specialized proresolving mediators (SPMs)","Leishmania infection","Phase I - Functionalization of compounds","Platelet Aggregation (Plug
 Formation)","G1/S DNA Damage Checkpoints","Resolution of Abasic Sites (AP sites)","Rho GTPase cycle","Fatty acid metabolism","Cellular response to hypoxia","EGR2 and SOX10-mediated initiation of Schw
ann cell myelination",SUMOylation,"Generic Transcription Pathway","Glucose metabolism","Plasma lipoprotein clearance","Homology Directed Repair","Branched-chain amino acid catabolism","M Phase","GPCR 
ligand binding","Axon guidance","Stimuli-sensing channels","Biosynthesis of DPA-derived SPMs","Leishmania parasite growth and survival","Ethanol oxidation","p53-Dependent G1/S DNA damage checkpoint","
Resolution of AP sites via the multiple-nucleotide patch replacement pathway","RHOBTB GTPase Cycle","Biosynthesis of DHA-derived SPMs","Arachidonic acid metabolism","Oxygen-dependent proline hydroxyla
tion of Hypoxia-inducible Factor Alpha","Cytochrome P450 - arranged by substrate type","SUMO E3 ligases SUMOylate target proteins","Transcriptional regulation by RUNX3",Glycolysis,"LDL clearance","HDR
 through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Mitotic Metaphase and Anaphase","Class A/1 (Rhodopsin-like receptors)","EPH-Ephrin signaling","Transcriptional Regulation by 
TP53","TRP channels","Biosynthesis of DPAn-3 SPMs","Anti-inflammatory response favouring Leishmania parasite infection","p53-Dependent G1 DNA Damage Response","PCNA-Dependent Long Patch Base Excision 
Repair","RHOBTB3 ATPase cycle","Biosynthesis of maresins","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)",Xenobiotics,"Endogenous sterols","SUMOylation of intracellular receptors","RUNX3 Regu
lates Immune Response and Cell Migration","HDR through Homologous Recombination (HRR)","Mitotic Anaphase","Amine ligand-binding receptors","EPH-ephrin mediated repulsion of cells","Regulation of TP53 
Activity","ADORA2B mediated anti-inflammatory cytokines production","Stabilization of p53","Biosynthesis of maresin-like SPMs","Homologous DNA Pairing and Strand Exchange","Aromatic amines can be N-hy
droxylated or N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembly","Muscarinic acetylcholine receptors","Regulation of TP53 Expression and Degradation","Autodegradation of the E3 ubiquitin liga
se COP1","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation"}

> <broad_targets>
{PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{Rutaecarpine,Rutecarpine,84-26-4,84264,Rutacarpine,Rhetine,Rutaecarpin,C18H13N3O,UNII-8XZV289PRY,UNII8XZV289PRY,"8,13-dihydroindolo(2',3':3,4)pyrido(2,1-b)quinazolin-5(7H)-one","8,13dihydroindolo(2',
3':3,4)pyrido(2,1b)quinazolin5(7H)one",8XZV289PRY,"Indolo(2',3':3,4)pyrido(2,1-b)quinazolin-5(7H)-one, 8,13-dihydro-","Indolo(2',3':3,4)pyrido(2,1b)quinazolin5(7H)one, 8,13dihydro",CHEMBL8,T2972,S2349
}

> <pdid>
PD000472

> <targets>
{Others,COX}

> <classes>
{Others,Immunology/Inflammation}

> <pubchem_cids>
{65752}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 35 39  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -4.7631   -0.2500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 C   0  0
   -5.1961   -4.5000    0.0000 C   0  0
   -6.4952   -5.2500    0.0000 C   0  0
   -7.7942   -6.0000    0.0000 C   0  0
   -7.7942   -7.5000    0.0000 O   0  0
   -9.0933   -5.2500    0.0000 C   0  0
   -9.9593   -5.7500    0.0000 O   0  0
   -9.0933   -3.7500    0.0000 C   0  0
   -9.0565   -2.2505    0.0000 C   0  0
  -10.3567   -4.5216    0.0000 C   0  0
  -11.2465   -4.0652    0.0000 O   0  0
   -7.7942   -3.0000    0.0000 C   0  0
   -7.7942   -1.5000    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -5.1962   -0.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990    2.2508    0.0000 C   0  0
   -2.5983    3.0004    0.0000 O   0  0
   -0.0005    3.0016    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 21 25  1  0
 25 14  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28  8  1  0
 28 13  1  0
 28 29  1  0
 10 30  1  0
 30  5  1  0
 30 31  1  0
 31  2  1  0
 31 32  1  0
  5 33  1  0
 33 34  1  0
 33 35  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23814

> <plate>
PLATE 005

> <well>
E7

> <supplier_cmpd_name>
Asiatic acid

> <ctcr_id>
6690

> <supplier_cmpd_id>
T2827

> <smiles>
CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)C2C1C)C(O)=O

> <pd_targets>
{PYGM,AKR1B1,AKR1B10}

> <pathway_gtopdb>
{Enzyme,Transferase,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"1.-.-.- Oxidoreductases"}

> <pathway_reactome>
{Metabolism,"Metabolism of carbohydrates","Metabolism of lipids","Metabolism of vitamins and cofactors","Glycogen metabolism","Metabolism of steroids","Metabolism of fat-soluble vitamins","Glycogen br
eakdown (glycogenolysis)","Metabolism of steroid hormones","Retinoid metabolism and transport","Pregnenolone biosynthesis"}

> <broad_targets>
{PYGM}

> <broad_moa>
{"apoptosis stimulant"}

> <synonyms>
{464-92-6,464926,"Esculentic acid","2,24-Dihydroxyursolic acid","2,24Dihydroxyursolic acid",NSC-166063,NSC166063,103974-74-9,103974749,143839-02-5,143839025,"2,3,24-Trihydroxy-12-ursen-28-oic acid","2
,3,24Trihydroxy12ursen28oic acid","Esculentic acid (Diplazium)",SCHEMBL136639,89786-83-4,89786834,BBL009967,STK801367,AKOS005613009,AC-6027,AC6027,M,S2266,"Asiatic Acid"}

> <pdid>
PD000579

> <targets>
{"p38 MAPK"}

> <classes>
{MAPK}

> <pubchem_cids>
{296191}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 33 36  0  0  1  0            999 V2000
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -5.1953   -1.5031    0.0000 O   0  0
   -5.1932   -3.0039    0.0000 C   0  0  1  0  0  0
   -6.4896   -3.7585    0.0000 C   0  0  1  0  0  0
   -6.4844   -5.2585    0.0000 C   0  0  2  0  0  0
   -5.1828   -6.0040    0.0000 C   0  0  1  0  0  0
   -3.8863   -5.2495    0.0000 C   0  0  2  0  0  0
   -3.8915   -3.7495    0.0000 O   0  0
   -2.5855   -5.9981    0.0000 C   0  0
   -2.5825   -7.4981    0.0000 O   0  0
   -1.2878   -5.2459    0.0000 O   0  0
   -5.1776   -7.5040    0.0000 O   0  0
   -7.7808   -6.0130    0.0000 O   0  0
   -7.7912   -3.0131    0.0000 O   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -2.5981    3.0000    0.0000 O   0  0
    6.4924   -3.7566    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17  7  1  0
 14 18  1  0
 19 18  1  6
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 23 25  1  6
 25 26  2  0
 25 27  1  0
 22 28  1  1
 21 29  1  6
 20 30  1  1
 13 31  1  0
 12 32  1  0
  3 33  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23815

> <plate>
PLATE 005

> <well>
E8

> <supplier_cmpd_name>
Scutellarin

> <ctcr_id>
11517

> <supplier_cmpd_id>
T2789

> <smiles>
c1cc(ccc1c1cc(=O)c2c(c(c(cc2o1)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)O)O)O

> <pd_targets>
{NA,UGT1A1,ABCC2,ABCG2,SLCO2B1,HTR7}

> <pathway_gtopdb>
{Enzyme,Transporter,"Membrane receptor",Hydrolase,Transferase,"Primary active transporter","Electrochemical transporter","Family A G protein-coupled receptor","ATP-binding cassette","SLC superfamily o
f solute carriers","Small molecule receptor (family A GPCR)","ABCC subfamily","ABCG subfamily","SLC21/SLCO family of organic anion transporting polypeptides","Monoamine receptor","Serotonin receptor"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"UDP glucuronosyltransferases (UGT)","ATP-binding cassette transporter family","SLC superfamily of solute carriers","G protein-coupled receptors","ABCC subfamily","ABCG
 subfamily","SLCO family of organic anion transporting polypeptides","5-Hydroxytryptamine receptors"}

> <pathway_reactome>
{Disease,Metabolism,"Transport of small molecules","Diseases of metabolism","Disorders of transmembrane transporters","Abacavir transport and metabolism","SLC-mediated transmembrane transport","Infect
ious disease","Metabolic disorders of biological oxidation enzymes","ABC transporter disorders","Abacavir transmembrane transport","Transport of vitamins",nucleosides,"and related molecules","Leishman
ia infection","Defective UGT1A1 causes hyperbilirubinemia","Defective ABCC2 causes DJS","Transport of organic anions","Leishmania parasite growth and survival","Anti-inflammatory response favouring Le
ishmania parasite infection","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Scutellarin,27740-01-8,27740018,Breviscapin,Scutellarein-7-glucuronide,Scutellarein7glucuronide,Breviscapine,Scutellarein-7beta-D-glucuronide,Scutellarein7betaDglucuronide,Scutellarein-7beta-D-glucur
onoside,Scutellarein7betaDglucuronoside,Scutellarein-7-O-beta-D-glucuronide,Scutellarein7ObetaDglucuronide,UNII-16IGP0ML9A,UNII16IGP0ML9A,"SCUTELLAREIN 7-O-GLUCURONIDE","SCUTELLAREIN 7OGLUCURONIDE","S
cutellarein 7-O","Scutellarein 7O",T2789,T3242}

> <pdid>
PD056398

> <targets>
{Akt,STAT}

> <classes>
{"JAK/STAT Signaling","PI3K/Akt/mTOR signaling","Stem Cells"}

> <pubchem_cids>
{185617}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 34 40  0  0  0  0            999 V2000
   -1.7395   -4.1208    0.0000 C   0  0
   -3.1496   -3.6092    0.0000 C   0  0
   -4.3148   -4.5538    0.0000 C   0  0
   -4.6636   -2.7035    0.0000 O   0  0
   -3.7579   -1.4329    0.0000 C   0  0
   -4.7853   -0.4055    0.0000 C   0  0
   -4.3932    1.0003    0.0000 C   0  0
   -5.4383    2.0763    0.0000 O   0  0
   -2.9739    1.3518    0.0000 O   0  0
   -1.9465    0.3109    0.0000 C   0  0
   -2.3521   -1.0814    0.0000 C   0  0
   -1.0544   -0.2839    0.0000 C   0  0
   -1.1084    1.2166    0.0000 C   0  0
    0.1622    2.0141    0.0000 C   0  0
    1.5005    1.2977    0.0000 C   0  0
    1.4394    2.7965    0.0000 C   0  0
    2.7576    2.1088    0.0000 C   0  0
    4.1094    1.3923    0.0000 O   0  0
    4.1634    0.0000    0.0000 C   0  0
    5.5083   -0.6644    0.0000 O   0  0
    2.8793   -0.9057    0.0000 C   0  0
    1.5951   -1.7032    0.0000 O   0  0
    1.5140   -0.2028    0.0000 C   0  0
    0.2568   -1.0003    0.0000 C   0  0
    1.1416   -1.4664    0.0000 C   0  0
    0.3109   -2.5143    0.0000 C   0  0
    1.6363   -3.2166    0.0000 O   0  0
   -0.9598   -3.3118    0.0000 C   0  0
   -2.2980   -2.5954    0.0000 C   0  0
    2.6934    3.6081    0.0000 C   0  0
    3.8630    4.5264    0.0000 C   0  0
    3.3298    5.9284    0.0000 O   0  0
    1.8317    5.8547    0.0000 C   0  0
    1.4388    4.4070    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11  5  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 15  1  0
 23 21  1  0
 23 24  1  0
 24 12  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29  2  1  0
 29 11  1  0
 17 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 30  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23816

> <plate>
PLATE 005

> <well>
E9

> <supplier_cmpd_name>
Limonin

> <ctcr_id>
1644

> <supplier_cmpd_id>
T2728

> <smiles>
CC1(C)OC2CC(=O)OCC23C4CCC5(C)C(OC(=O)C6OC56C4(C)C(=O)CC13)c7cocc7

> <pd_targets>
{CYP3A4,ABCB1}

> <pathway_gtopdb>
{Enzyme,Transporter,"Cytochrome P450","Primary active transporter","Cytochrome P450 family 3","ATP-binding cassette","Cytochrome P450 family 3A","ABCB subfamily","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,Transporters,"Cytochrome P450","ATP-binding cassette transporter family","CYP3 family","ABCB subfamily"}

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

> <broad_targets>
{}

> <broad_moa>
{"HIV protease inhibitor"}

> <synonyms>
{MLS002607979,"Evodia fruit",SMR001526737,"Limonoate D-ring-lactone","Limonoate Dringlactone",3-furyl(tetramethyl)(?)trione,3furyl(tetramethyl)(?)trione,NSC36508,Evodine?,Limone?,"Evodia fruit (TN)","
Evodia fruit (JP15)",MLS006012032,CHEMBL2004366,NSC-36508,NSC407309,AKOS000591711,AKOS024304398,MC,T2728,"NSC 36508",Limonin,LIMONIN}

> <pdid>
PD000435

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{235284}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 13 13  0  0  0  0            999 V2000
    5.1937   -3.0093    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2570    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13  6  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23817

> <plate>
PLATE 005

> <well>
E10

> <supplier_cmpd_name>
Caffeic Acid

> <ctcr_id>
5656

> <supplier_cmpd_id>
T2807

> <smiles>
OC(=O)/C=C/c1ccc(O)c(O)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{ALOX5,MIF}

> <broad_moa>
{"HIV integrase inhibitor","lipoxygenase inhibitor","nitric oxide production inhibitor","tumor necrosis factor production inhibitor"}

> <synonyms>
{"caffeic acid","3,4-Dihydroxycinnamic acid","3,4Dihydroxycinnamic acid",331-39-5,331395,501-16-6,501166,"3-(3,4-dihydroxyphenyl)acrylic acid","3(3,4dihydroxyphenyl)acrylic acid","trans-caffeic acid",
"transcaffeic acid","3,4-Dihydroxybenzeneacrylic acid","3,4Dihydroxybenzeneacrylic acid","(E)-3-(3,4-dihydroxyphenyl)acrylic acid","(E)3(3,4dihydroxyphenyl)acrylic acid",(2E)-3-(3,(2E)3(3,4-dihydroxyp
henyl)prop-2-enoic,4dihydroxyphenyl)prop2enoic,T2807,1503987,"Caffeic Acid","CAFFEIC ACID"}

> <pdid>
PD000777

> <targets>
{Endogenous Metabolite,Lipoxygenase,TRP Channel}

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

> <pubchem_cids>
{689043}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 31 33  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0
    2.6004    2.9949    0.0000 C   0  0
    3.9020    3.7405    0.0000 C   0  0
    5.1985    2.9860    0.0000 O   0  0
    3.9072    5.2405    0.0000 C   0  0
    2.6108    5.9949    0.0000 C   0  0
    2.6159    7.4949    0.0000 O   0  0
    1.3092    5.2494    0.0000 C   0  0
    0.0105    6.0017    0.0000 C   0  0
    0.0131    7.5017    0.0000 O   0  0
   -1.2908    5.2540    0.0000 C   0  0
   -2.5895    6.0062    0.0000 C   0  0
   -3.8908    5.2585    0.0000 C   0  0
   -5.1899    6.0085    0.0000 C   0  0
   -6.4890    5.2585    0.0000 C   0  0
   -6.4890    3.7585    0.0000 C   0  0
   -7.7881    3.0085    0.0000 O   0  0
   -5.1900    3.0085    0.0000 C   0  0
   -3.8909    3.7584    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14  7  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 19  1  0
  5 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30  3  1  0
 30 31  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23818

> <plate>
PLATE 005

> <well>
E11

> <supplier_cmpd_name>
Phlorizin

> <ctcr_id>
7796

> <supplier_cmpd_id>
T2922

> <smiles>
OCC1OC(Oc2cc(O)cc(O)c2C(=O)CCc3ccc(O)cc3)C(O)C(O)C1O

> <pd_targets>
{SLC5A1,SLC28A2,HPGD,SLC5A2,EPHX2,SLC5A11,PNLIP,PPO2,SLC5A4,SLC28A3,SLC5A3}

> <pathway_gtopdb>
{Transporter,Enzyme,"Electrochemical transporter",Protease,Hydrolase,Oxidoreductase,"SLC superfamily of solute carriers","Serine protease","SLC05 family of sodium-dependent glucose transporters","SLC2
8 and SLC29 families of nucleoside transporters","Serine protease SC clan","SLC28 Na+-coupled nucleoside transport family","Serine protease S33 family"}

> <pathway_chembl>
{Transporters,Enzymes,"SLC superfamily of solute carriers","Eicosanoid turnover",Hydrolases,"SLC5 family of sodium-dependent glucose transporters","SLC28 and SLC29 families of nucleoside transporters"
,"Prostaglandin synthases","Hexose transporter family","SLC28 family","Sodium <i>myo</i>-inositol cotransporter transporters"}

> <pathway_reactome>
{Disease,"Transport of small molecules",Metabolism,"Disorders of transmembrane transporters","SLC-mediated transmembrane transport","Metabolism of lipids","Metabolism of vitamins and cofactors","SLC t
ransporter disorders","Transport of vitamins",nucleosides,"and related molecules","Biosynthesis of specialized proresolving mediators (SPMs)","Transport of bile salts and organic acids","metal ions an
d amine compounds","Metabolism of fat-soluble vitamins","Cellular hexose transport","Defective SLC5A1 causes congenital glucose/galactose malabsorption (GGM)","Transport of nucleosides and free purine
 and pyrimidine bases across the plasma membrane","Biosynthesis of DHA-derived SPMs","Defective SLC5A2 causes renal glucosuria (GLYS1)","Inositol transporters","Retinoid metabolism and transport","Bio
synthesis of D-series resolvins","Biosynthesis of maresins"}

> <broad_targets>
{SLC5A1,SLC5A11,SLC5A2,SLC5A3}

> <broad_moa>
{"sodium/glucose cotransporter inhibitor"}

> <synonyms>
{CHEMBL4303464,ZINC13521023,SW219344-1,SW2193441,S2343,Phlorizin}

> <pdid>
PD002007

> <targets>
{Na+/K+ ATPase,SGLT}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
{25791508}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 43 47  0  0  0  0            999 V2000
    7.7938   -3.0046    0.0000 C   0  0
    6.4946   -3.7543    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    3.8919   -5.2525    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1953   -1.5031    0.0000 O   0  0
   -5.1932   -3.0039    0.0000 C   0  0
   -3.8915   -3.7495    0.0000 O   0  0
   -3.8863   -5.2495    0.0000 C   0  0
   -2.5825   -5.9928    0.0000 C   0  0
   -1.2871   -5.2364    0.0000 O   0  0
   -5.1828   -6.0040    0.0000 C   0  0
   -5.1776   -7.5040    0.0000 O   0  0
   -6.4844   -5.2585    0.0000 C   0  0
   -7.7808   -6.0130    0.0000 O   0  0
   -6.4896   -3.7585    0.0000 C   0  0
   -7.7904   -3.0100    0.0000 O   0  0
   -7.7935   -1.5092    0.0000 C   0  0
   -6.4945   -0.7590    0.0000 O   0  0
   -6.4946    0.7410    0.0000 C   0  0
   -5.1956    1.4910    0.0000 C   0  0
   -7.7936    1.4909    0.0000 C   0  0
   -7.7937    2.9909    0.0000 O   0  0
   -9.0926    0.7409    0.0000 C   0  0
  -10.3917    1.4908    0.0000 O   0  0
   -9.0926   -0.7591    0.0000 C   0  0
  -10.3916   -1.5091    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 20  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 31  1  0
 39 40  1  0
 18 41  1  0
 41 42  2  0
 42 14  1  0
 42 43  1  0
 43 10  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23819

> <plate>
PLATE 005

> <well>
F2

> <supplier_cmpd_name>
Neohesperidin

> <ctcr_id>
234

> <supplier_cmpd_id>
T2737

> <smiles>
COc1ccc(cc1O)C2CC(=O)c3c(O)cc(OC4OC(CO)C(O)C(O)C4OC5OC(C)C(O)C(O)C5O)cc3O2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{Neohesperidin,13241-33-3,13241333,"13241 33 3","Hesperetin 7-neohesperidoside","Hesperetin 7neohesperidoside","Hesperetin 7 neohesperidoside","Hesperetin 7-O-neohesperidoside","Hesperetin 7Oneohesper
idoside","Hesperetin 7 O neohesperidoside",N,T2737,NSC31048,"NSC 31048",NEOHESPERIDIN}

> <pdid>
PD045478

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{232990}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 15 14  0  0  0  0            999 V2000
    7.6943   -1.8787    0.0000 Na  0  3
    1.2948   -3.7516    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  5
    3.8912   -5.2570    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 12  5  1  0
  3 13  1  0
 13 14  1  0
 13 15  2  0
M  CHG  2   1   1  14  -1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23820

> <plate>
PLATE 005

> <well>
F3

> <supplier_cmpd_name>
Sodium Danshensu

> <ctcr_id>
6742

> <supplier_cmpd_id>
T2944

> <smiles>
[Na+].OC(Cc1ccc(O)c(O)c1)C([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Sodium Danshensu",67920-52-9,67920529,"Danshensu sodium salt","Danshensu (sodium salt)","sodium 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate","sodium 3(3,4dihydroxyphenyl)2hydroxypropanoate","Danshen
su sodium","sodium;3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate","sodium;3(3,4dihydroxyphenyl)2hydroxypropanoate","Benzenepropanoic acid",a,3,4-trihydroxy-,4trihydroxy,m,T2944,S2401}

> <pdid>

> <targets>
{Others,P450,"P450 (e.g. CYP17)"}

> <classes>
{Others}

> <pubchem_cids>
{23711819,101781900}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 33 37  0  0  1  0            999 V2000
   -0.1756   -5.5034    0.0000 C   0  0
   -0.6566   -4.0826    0.0000 C   0  0
   -2.1277   -3.7893    0.0000 C   0  0
    0.3326   -2.9571    0.0000 C   0  0  2  0  0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990    1.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0  1  0  0  0
   -5.1962    0.0000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -7.7942    1.5000    0.0000 C   0  0
   -7.7942    3.0000    0.0000 C   0  0  2  0  0  0
   -9.0933    3.7500    0.0000 O   0  0
   -6.4952    3.7500    0.0000 C   0  0
   -5.1788    4.4691    0.0000 C   0  0
   -7.8115    4.4693    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  1  0  0  0
   -1.7321    2.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0479    0.0793    0.0000 C   0  0
   -0.8484   -0.3641    0.0000 O   0  0
    0.1118    1.0772    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  4  2  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 16  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 10  1  0
 28 15  1  0
 28 29  1  6
 12 30  1  0
 30  4  1  0
 30  7  1  0
  7 31  1  6
 31 32  2  0
 31 33  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23821

> <plate>
PLATE 005

> <well>
F4

> <supplier_cmpd_name>
Betulinic acid

> <ctcr_id>
8358

> <supplier_cmpd_id>
T2830

> <smiles>
CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]34C)C12)C(=O)O

> <pd_targets>
{RORC,SAE1,UBA2,POLB,PYGM,ALB,AKR1B1,BOTA,GLI1,DPP4,GPBAR1,AKR1B10}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Secreted protein","Unclassified protein","Membrane receptor","Nuclear receptor",Aminoacyltransferase,Transferase,Oxidoreductase,Protease,"Family A G protein-coupled rec
eptor","Nuclear hormone receptor subfamily 1","Metallo protease","Serine protease","Small molecule receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group F","Metallo protease MAE clan",
"Serine protease SC clan","Lipid-like ligand receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group F member 3","Metallo protease M27 family","Serine protease S9B subfamily","Steroid-li
ke ligand receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","1.-.-.- Oxidoreductases","Peptidases and proteinases","G protein-coupled receptors","1F. Retinoic acid-related orphans","SC: Serine (S) Peptidases","Bil
e acid receptor","S9: Prolyl oligopeptidase"}

> <pathway_reactome>
{"Gene expression (Transcription)","DNA Repair",Metabolism,Disease,"Signal Transduction","Metabolism of proteins","RNA Polymerase II Transcription","Base Excision Repair","Metabolism of carbohydrates"
,"Metabolism of lipids","Infectious disease","Signaling by Hedgehog","Post-translational protein modification","Peptide hormone metabolism","Metabolism of vitamins and cofactors","Generic Transcriptio
n Pathway","Resolution of Abasic Sites (AP sites)","Glycogen metabolism","Metabolism of steroids","Uptake and actions of bacterial toxins","Hedgehog 'off' state",SUMOylation,"Incretin synthesis",secre
tion,"and inactivation","Leishmania infection","Metabolism of fat-soluble vitamins","Transcriptional regulation by RUNX3","Resolution of AP sites via the multiple-nucleotide patch replacement pathway"
,"Glycogen breakdown (glycogenolysis)","Bile acid and bile salt metabolism","Metabolism of steroid hormones","Neurotoxicity of clostridium toxins","Degradation of GLI1 by the proteasome","Processing a
nd activation of SUMO",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)","Leishmania parasite growth and survival","Retinoid metabolism and transport","RUNX3 Regulates Immune Response an
d Cell Migration","PCNA-Dependent Long Patch Base Excision Repair","Recycling of bile acids and salts","Pregnenolone biosynthesis","Toxicity of botulinum toxin type A (botA)","SUMO is conjugated to E1
 (UBA2:SAE1)","Anti-inflammatory response favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{GPBAR1}

> <broad_moa>
{"apoptosis stimulant","NFkB pathway inhibitor"}

> <synonyms>
{MLS001097660,SCHEMBL4441993,"med.21724, Compound 143",BDBM429471,HMS2269L11,SMR000578092,B2836,"Lup-20(29)-en-28-oic acid, 3-hydroxy-, (3b,5x,9x,13x,18x)-","Lup20(29)en28oic acid, 3hydroxy, (3b,5x,9x
,13x,18x)",3906,"Betulinic acid"}

> <pdid>
PD000747

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{3010927}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 17 19  0  0  1  0            999 V2000
    2.5981    0.0000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2990   -3.7500    0.0000 C   0  0  1  0  0  0
    2.5981   -3.0000    0.0000 C   0  0  1  0  0  0
    2.5981   -1.5000    0.0000 C   0  0
    3.7124   -4.0030    0.0000 O   0  0
    3.1023   -5.3733    0.0000 C   0  0
    3.8523   -6.6723    0.0000 O   0  0
    1.6105   -5.2165    0.0000 C   0  0
    0.6067   -6.3311    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  2  1  0
  8  9  1  1
 10  9  1  1
 10 11  1  0
 11 12  1  1
 12  2  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 10  1  0
 16 17  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23822

> <plate>
PLATE 005

> <well>
F5

> <supplier_cmpd_name>
Isoalantolactone

> <ctcr_id>
11403

> <supplier_cmpd_id>
T2829

> <smiles>
C[C@]12CCCC(=C)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)C1=C

> <pd_targets>
{MYB}

> <pathway_gtopdb>
{"Transcription factor"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Isoalantolactone,470-17-7,470177,iso-alantolacton,isoalantolacton,CHEBI:5981,UNII-BYH07P620U,UNIIBYH07P620U,BYH07P620U,"Eudesma-4(14),11(13)-dien-12-oic acid, 8-beta-hydroxy-, gamma-lactone","Eudesma
4(14),11(13)dien12oic acid, 8betahydroxy, gammalactone",NSC241036,iso-alantolactone,isoalantolactone,Isohelenin,"eudesma-4(14),11(13)-dieno-12,8beta-olactone","eudesma4(14),11(13)dieno12,8betaolactone
",T2829}

> <pdid>
PD052533

> <targets>
{Apoptosis,Autophagy,Bacterial,Endogenous Metabolite}

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

> <pubchem_cids>
{73285}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 23 27  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    4.0238    1.0365    0.0000 N   0  0
    4.9055    2.2500    0.0000 C   0  0
    6.3963    2.4061    0.0000 C   0  0
    7.0063    3.7764    0.0000 C   0  0
    6.1247    4.9899    0.0000 C   0  0
    4.6329    4.8331    0.0000 C   0  0
    4.0238    3.4636    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  7  1  0
 15 10  1  0
  4 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23  2  1  0
 23 18  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23823

> <plate>
PLATE 005

> <well>
F6

> <supplier_cmpd_name>
Evodiamine

> <ctcr_id>
5277

> <supplier_cmpd_id>
T2868

> <smiles>
CN1C2N(CCc3c2[nH]c4ccccc34)C(=O)c5ccccc15

> <pd_targets>
{BCHE,TRPV1}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Hydrolase,"Voltage-gated ion channel","Transient receptor potential channel"}

> <pathway_chembl>
{Enzymes,"Ion channels","Acetylcholine turnover","Voltage-gated ion channels","Transient Receptor Potential channels"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Metabolism of lipids","Ion channel transport","Phospholipid metabolism","Stimuli-sensing channels","Glycerophospholipid biosynthesis","TRP channels","Synthe
sis of PC"}

> <broad_targets>
{TRPV1}

> <broad_moa>
{"ATPase inhibitor","TRPV agonist"}

> <synonyms>
{Isoevodiamine,(+/-)-Evodiamine,(+/)Evodiamine,5956-87-6,5956876,CHEMBL81925,518-18-3,518183,LSM-6483,LSM6483,PubChem18244,"Evodiamine, Evodia rutaecarpa",Evodiamine;,MFCD06407824,(??)-Evodiamine,(??)
Evodiamine,"Evodiamine (Isoevodiamine)",SureCN682158,AC1L9C8E,Oprea1_236793,Oprea1236793,Oprea1-236793,"Oprea1 236793",SCHEMBL139349,CHEBI,T2868,S2382,Evodiamine}

> <pdid>
PD003598

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{151289}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 29 31  0  0  1  0            999 V2000
    6.5026    3.7124    0.0000 O   0  0
    5.1975    2.9729    0.0000 C   0  0
    3.9034    3.7330    0.0000 C   0  0  1  0  0  0
    2.6003    2.9900    0.0000 O   0  0
    1.3053    3.7469    0.0000 C   0  0  1  0  0  0
    0.0031    3.0008    0.0000 O   0  0
   -0.0029    1.5000    0.0000 C   0  0
    1.2917    0.7422    0.0000 C   0  0
    2.5952    1.4843    0.0000 O   0  0
    1.2827   -0.7578    0.0000 C   0  0
   -0.0208   -1.5000    0.0000 C   0  0
   -0.0298   -3.0000    0.0000 O   0  0
   -1.3154   -0.7423    0.0000 C   0  0
   -1.3064    0.7577    0.0000 C   0  0
   -2.6032    1.5132    0.0000 C   0  0
   -3.9063    0.7687    0.0000 C   0  0
   -5.2032    1.5241    0.0000 C   0  0
   -6.5067    0.7819    0.0000 C   0  0
   -7.8013    1.5396    0.0000 C   0  0
   -7.7924    3.0395    0.0000 C   0  0
   -9.0870    3.7972    0.0000 O   0  0
   -6.4889    3.7818    0.0000 C   0  0
   -5.1944    3.0242    0.0000 C   0  0
    1.3134    5.2469    0.0000 C   0  0  2  0  0  0
    0.0184    6.0039    0.0000 O   0  0
    2.6164    5.9899    0.0000 C   0  0  1  0  0  0
    2.6245    7.4899    0.0000 O   0  0
    3.9114    5.2330    0.0000 C   0  0  2  0  0  0
    5.2145    5.9760    0.0000 O   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  7  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 17  1  0
  5 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  1
 26 28  1  0
 28  3  1  0
 28 29  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23824

> <plate>
PLATE 005

> <well>
F7

> <supplier_cmpd_name>
Astragalus polyphenols

> <ctcr_id>
12950

> <supplier_cmpd_id>
T2964

> <smiles>
OC[C@H]1O[C@@H](Oc2c(O)cc(O)cc2\C=C\c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{237394,82373-94-2,82373942,EH-201,EH201,55327-45-2,55327452,"2,3,5,4'-Tetrahydroxystilbene 2-O-glucoside","2,3,5,4'Tetrahydroxystilbene 2Oglucoside",UNII-54QRI6OKJ5,UNII54QRI6OKJ5,54QRI6OKJ5,"2,3,5,4
'-Tetrahydroxystilbene-2-O-beta-D-glucoside","2,3,5,4'Tetrahydroxystilbene2ObetaDglucoside","2,3,5,4-tetrahydroxyl diphenylethylene-2-o-glucoside","2,3,5,4tetrahydroxyl diphenylethylene2oglucoside",CH
EMBL460860,2,3,5,4'-Tetrahydrox,4'Tetrahydrox,T2964,T4956,"Astragalus polyphenols","tetrahydroxyl diphenylethylene-2-o-gluco"}

> <pdid>
PD056366

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5321884}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 22 25  0  0  0  0            999 V2000
   -0.6923   -4.0811    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    2.5800    4.4696    0.0000 C   0  0
    1.2638    6.7496    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 14 15  1  0
 14 16  1  0
 10 17  2  0
 17  6  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 22  2  1  0
 22  5  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23825

> <plate>
PLATE 005

> <well>
F8

> <supplier_cmpd_name>
Tanshinone IIA

> <ctcr_id>
6094

> <supplier_cmpd_id>
T2906

> <smiles>
Cc1coc2c3ccc4c(CCCC4(C)C)c3C(=O)C(=O)c12

> <pd_targets>
{PROTEASE,KDM4E,MAPT,ALDH1A1,EED,EZH2,SUZ12,KMT2A,MEN1,ALD,CES2,PTPN11,APEX1,CES1,RECQL,TP53,APAF1,CASP9,AKR1B1,PTPN6,MGLL,HSD17B10,ALOX12,TGR,L3MBTL1,HPGD,POLB,LMNA,FTL,MAPK1,EPAS1,HIF1A,TERT}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other cytosolic protein","Transcription factor","Unclassified protein","Other nuclear protein",Protease,Eraser,Oxidoreductase,Writer,Reader,Hydrolase,Phosphatase,Kinase
,Transferase,"Cysteine protease","Lysine demethylase","Protein methyltransferase",Bromodomain,"Protein Phosphatase","Methyl-lysine/arginine binding protein","Protein Kinase","Cysteine protease PAC cla
n","Jumonji domain-containing","Tyrosine protein phosphatase","Cysteine protease CD clan","MBT domain","CMGC protein kinase group","Cysteine protease C3A subfamily","Cysteine protease C14 family","CMG
C protein kinase MAPK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,"Other protein targets","Chromatin modifying enzymes","Anti-infective targets",Hydrolases,"Peptidases and proteinases","1.-.-.- Oxidoreductases","Eicosanoid turnover","Kinases (EC 2.7.x.x)","
1.14.11.- Histone demethylases","Viral protein targets","CD: Cysteine (C) Peptidases","SC: Serine (S) Peptidases",Lipoxygenases,"Prostaglandin synthases","CMGC: Containing CDK",MAPK,GSK3,"CLK families
","Coronavirus (CoV) proteins","C14: Caspase","S33: Prolyl aminopeptidase","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Neuronal System",Metabolism,Disease,"Immune System","DNA Repair","Cell Cycle","Programmed Cell Death","Gene expression (Transcription)","Vesicle-mediated transport","Transmission across Chemical Syn
apses","Biological oxidations","Infectious disease","Innate Immune System","Base Excision Repair","Cell Cycle Checkpoints",Apoptosis,"Metabolism of lipids","Cytokine Signaling in Immune system","Metab
olism of amino acids and derivatives","RNA Polymerase II Transcription",Mitotic,"Membrane Trafficking","Chromosome Maintenance","Neurotransmitter receptors and postsynaptic signal transmission","Phase
 I - Functionalization of compounds","SARS-CoV Infections","Toll-like Receptor Cascades","Resolution of Abasic Sites (AP sites)","G1/S DNA Damage Checkpoints","Intrinsic Pathway for Apoptosis","Metabo
lism of steroids","Interferon Signaling","Phospholipid metabolism","Branched-chain amino acid catabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Generic Transcription Pathway","M
 Phase","trans-Golgi Network Vesicle Budding","Telomere Maintenance","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","SARS-CoV-1 Infection","Toll Like Receptor 4 (TLR4) Casc
ade","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","p53-Dependent G1/S DNA damage checkpoint","Apoptotic factor-mediated response","Metabolism of steroid hormones","In
terferon alpha/beta signaling","Glycerophospholipid biosynthesis","Biosynthesis of DPA-derived SPMs","Transcriptional Regulation by TP53","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anap
hase","Golgi Associated Vesicle Biogenesis","Toll Like Receptor 5 (TLR5) Cascade","Extension of Telomeres","Post NMDA receptor activation events","SARS-CoV-1 Genome Replication and Transcription","MyD
88-independent TLR4 cascade","PCNA-Dependent Long Patch Base Excision Repair","p53-Dependent G1 DNA Damage Response","Cytochrome c-mediated apoptotic response","Pregnenolone biosynthesis","Regulation 
of IFNA signaling","Acyl chain remodeling of DAG and TAG","Biosynthesis of DPAn-3 SPMs","Regulation of TP53 Activity","Biosynthesis of D-series resolvins","Mitotic Anaphase","MyD88 cascade initiated o
n plasma membrane","Telomere Extension By Telomerase","Activation of AMPK downstream of NMDARs","Replication of the SARS-CoV-1 genome","TRIF(TICAM1)-mediated TLR4 signaling","Stabilization of p53","Fo
rmation of apoptosome","Biosynthesis of DPAn-3-derived maresins","Regulation of TP53 Activity through Methylation","Nuclear Envelope (NE) Reassembly","MAP kinase activation","Activation of IRF3/IRF7 m
ediated by TBK1/IKK epsilon","Autodegradation of the E3 ubiquitin ligase COP1","Regulation of the apoptosome activity","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events m
ediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{IL1B,NR1I2,TNF}

> <broad_moa>
{"anti-inflammatory agent","interleukin inhibitor"}

> <synonyms>
{"Tanshinone IIA",568-72-9,568729,"Tanshinone II","Dan Shen Ketone","Tanshinone B","Tanshinon II","1,6,6-Trimethyl-6,7,8,9-tetrahydrophenanthro(1,2-b)furan-10,11-dione","1,6,6Trimethyl6,7,8,9tetrahydr
ophenanthro(1,2b)furan10,11dione",UNII-4GPC9FQG6L,UNII4GPC9FQG6L,1,6,6-trimethyl-8,6trimethyl8,9-dihydro-7H-naphtho(1,9dihydro7Hnaphtho(1,2-g)(1)benzofuran-1,2g)(1)benzofuran1,T2906,1505824,"TANSHINON
E IIA"}

> <pdid>
PD000709

> <targets>
{VEGFR}

> <classes>
{apoptosis inducer,antineoplastic,bone resorption inhibitor,antiproliferative,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{164676}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.4133    1.7530    0.0000 O   0  0
    1.8032    3.1233    0.0000 C   0  0
    0.3114    2.9665    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 O   0  0
    0.0000   -3.0000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  8  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20  7  1  0
 20 14  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23826

> <plate>
PLATE 005

> <well>
F9

> <supplier_cmpd_name>
Imperatorin

> <ctcr_id>
3461

> <supplier_cmpd_id>
T2845

> <smiles>
CC(C)=CCOc1c2occc2cc3C=CC(=O)Oc13

> <pd_targets>
{GAA,BACE1,ALD,CYP3A4,ALDH1A1,CYP1B1,ABCB1}

> <pathway_gtopdb>
{Enzyme,Transporter,Hydrolase,Protease,"Cytochrome P450",Oxidoreductase,"Primary active transporter","Aspartic protease","Cytochrome P450 family 3","Cytochrome P450 family 1","ATP-binding cassette","A
spartic protease AA clan","Cytochrome P450 family 3A","Cytochrome P450 family 1B","ABCB subfamily","Aspartic protease A1A subfamily","Cytochrome P450 3A4","Cytochrome P450 1B1"}

> <pathway_chembl>
{Enzymes,Transporters,"3.2.1.- Glycosidases","Peptidases and proteinases","Cytochrome P450","ATP-binding cassette transporter family","AA: Aspartic (A) Peptidases","CYP3 family","CYP1 family","ABCB su
bfamily","A1: Pepsin"}

> <pathway_reactome>
{Disease,"Metabolism of proteins",Metabolism,"Diseases of metabolism","Amyloid fiber formation","Metabolism of lipids","Biological oxidations","Abacavir transport and metabolism","Diseases of carbohyd
rate metabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Abacavir transmembrane transport","Glycogen storage diseases","Biosynthesis of 
DHA-derived SPMs","Ethanol oxidation","Cytochrome P450 - arranged by substrate type","Glycogen storage disease type II (GAA)","Biosynthesis of maresins","Endogenous sterols","Biosynthesis of maresin-l
ike SPMs"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{IMPERATORIN,482-44-0,482440,Ammidin,Marmelosin,Pentosalen,8-Isoamylenoxypsoralen,8Isoamylenoxypsoralen,8-Isopentenyloxypsoralene,8Isopentenyloxypsoralene,Marmelide,"NSC 402949","9-(3-methylbut-2-enox
y)furo(3,2-g)chromen-7-one","9(3methylbut2enoxy)furo(3,2g)chromen7one","7H-Furo(3,2-g)(1)benzopyran-7-one, 9-((3-methyl-2-butenyl)oxy)-","7HFuro(3,2g)(1)benzopyran7one, 9((3methyl2butenyl)oxy)",UNII,T
2845,102076,Imperatorin}

> <pdid>
PD013745

> <targets>
{AChE,TRP Channel}

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

> <pubchem_cids>
{10212}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    3.8794    3.7535    0.0000 O   0  0
    5.1821    3.0099    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    3.8939    0.7546    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8977   -3.7504    0.0000 C   0  0
   -5.1981   -3.0025    0.0000 C   0  0
   -6.4959   -3.7546    0.0000 C   0  0
   -6.4935   -5.2546    0.0000 C   0  0
   -7.7914   -6.0067    0.0000 O   0  0
   -5.1933   -6.0025    0.0000 C   0  0
   -3.8955   -5.2505    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    5.2059   -2.9909    0.0000 O   0  0
    6.4972   -0.7364    0.0000 C   0  0
    7.7988   -1.4819    0.0000 O   0  0
    6.4920    0.7636    0.0000 C   0  0
    7.7884    1.5180    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18  7  1  0
 18 12  2  0
 15 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 19  1  0
  5 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30  3  1  0
 30 31  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23827

> <plate>
PLATE 005

> <well>
F10

> <supplier_cmpd_name>
Puerarin

> <ctcr_id>
5298

> <supplier_cmpd_id>
T2815

> <smiles>
OCC1OC(Oc2c(O)ccc3C(=O)C(=COc23)c4ccc(O)cc4)C(O)C(O)C1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HMS3656O07,A823381,S2346,Puerarin}

> <pdid>
PD010750

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

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

> <pubchem_cids>
{6166169}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 19 22  0  0  0  0            999 V2000
    2.5981    0.0000    0.0000 O   0  5
    1.2990   -0.7500    0.0000 N   0  3
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
   -2.5981   -6.0000    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 O   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2990   -3.7500    0.0000 C   0  0
    2.5981   -3.0000    0.0000 C   0  0
    2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 13 14  2  0
  9 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18  2  1  0
 15 19  1  0
 19  2  1  0
 19  6  1  0
M  CHG  2   1  -1   2   1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23828

> <plate>
PLATE 005

> <well>
F11

> <supplier_cmpd_name>
Oxymatrine

> <ctcr_id>
2544

> <supplier_cmpd_id>
T2754

> <smiles>
[O-][N+]12CCCC3CN4C(CCCC4=O)C(CCC1)C23

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{Oxymatrine,Oxysophoridine,"Sophoridine N-oxide","Sophoridine Noxide",54809-74-4,54809744,16837-52-8,16837528,"Sophoridine, N-oxide","Sophoridine, Noxide",SCHEMBL12994027,NSC142988,NSC-142988,DB-05031
9,DB050319,FT-0690482,FT0690482,T2754,S2338}

> <pdid>
PD001185

> <targets>
{Others,Apoptosis,TGF-beta/Smad}

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

> <pubchem_cids>
{285670}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 O   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -7.7942   -1.5001    0.0000 O   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16  9  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19  6  1  0
 19 20  2  0
 20  2  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23829

> <plate>
PLATE 005

> <well>
G2

> <supplier_cmpd_name>
Emodin

> <ctcr_id>
1255

> <supplier_cmpd_id>
T2869

> <smiles>
Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1

> <pd_targets>
{TSHR,MAPT,CYP2C19,ALDH1A1,APEX1,POLB,CSNK2A1,CSNK2B,PIM1,ESR1,ESR2,EPHX2,AKR1B1,CYP1A2,CSNK2A2,PSMB1,MAPK1,LMNA,LEF,THPO,HIF1A,CYP2D6,CYP3A4,GMNN,CTSL,AGRA,ELANE,PSMB2,PTP4A3,ACK2,LCK,CYP1A1,KMT2A,ME
N1,RORC,ALOX15,NPC1,BLM,HSD17B10,PSMB5,FTL,CYP2C9,AHR}

> <pathway_gtopdb>
{"Membrane receptor","Other cytosolic protein",Enzyme,"Transcription factor","Other nuclear protein","Unclassified protein","Epigenetic regulator",Transporter,"Family A G protein-coupled receptor","Cy
tochrome P450",Oxidoreductase,Kinase,"Nuclear receptor",Protease,Transferase,Phosphatase,Reader,"Peptide receptor (family A GPCR)","Cytochrome P450 family 2","Protein Kinase","Nuclear hormone receptor
 subfamily 3","Serine protease","Cytochrome P450 family 1","Threonine protease","Metallo protease","Cytochrome P450 family 3","Cysteine protease","Protein Phosphatase",Bromodomain,"Nuclear hormone rec
eptor subfamily 1","Glycohormone receptor","Cytochrome P450 family 2C","Other protein kinase group","CAMK protein kinase group","Nuclear hormone receptor subfamily 3 group A","Serine protease SC clan"
,"Cytochrome P450 family 1A","Threonine protease PBT clan","CMGC protein kinase group","Metallo protease MAE clan","Cytochrome P450 family 2D","Cytochrome P450 family 3A","Cysteine protease CA clan","
Serine protease PA clan","Tyrosine protein phosphatase","TK protein kinase group","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 2C19","Other protein kinase CK2 family","CAMK protein 
kinase PIM family","Nuclear hormone receptor subfamily 3 group A member 1","Nuclear hormone receptor subfamily 3 group A member 2","Serine protease S33 family","Cytochrome P450 1A1","Threonine proteas
e T1A subfamily","CMGC protein kinase MAPK family","Metallo protease M34 family","Cytochrome P450 2D6","Cytochrome P450 3A4","Cysteine protease C1A family","Serine protease S1A subfamily","Tyrosine pr
otein kinase Src family","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 2C9","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Other protein targets","G protein-coupled receptors","Cytochrome P450","Kinases (EC 2.7.x.x)","Nuclear hormone receptors","Catalytic receptors",Hydrolases,"1.-.-.- Oxi
doreductases","Peptidases and proteinases","Eicosanoid turnover","SLC superfamily of solute carriers","Aryl hydrocarbon receptor","Glycoprotein hormone receptors","CYP2 family: drug metabolising subse
t","CAMK: Calcium/calmodulin-dependent protein kinases","Steroid hormone receptors","Receptor kinases","CYP1 family","PB: Threonine (T) Peptidases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP
3 family","CA: Cysteine (C) Peptidases","PA: Serine (S) Peptidases","1F. Retinoic acid-related orphans",Lipoxygenases,"SLC65 NPC-type cholesterol transporters","PIM family","3A. Estrogen receptors","O
ther protein kinases","T1: Proteasome","Mitogen-activated protein kinases (MAP kinases)","C1: Papain","S1: Chymotrypsin","TK: Tyrosine kinase","Casein kinase 2 (CK2) family","ERK subfamily","Non-recep
tor tyrosine kinases (nRTKs)","Src family"}

> <pathway_reactome>
{Disease,"Neuronal System",Metabolism,"DNA Repair","Gene expression (Transcription)","Signal Transduction","Cell Cycle","Immune System",Hemostasis,"Cellular responses to external stimuli","Transport o
f small molecules","Vesicle-mediated transport","Infectious disease","Transmission across Chemical Synapses","Biological oxidations","Base Excision Repair","Diseases of signal transduction by growth f
actor receptors and second messengers","RNA Polymerase II Transcription","Intracellular signaling by second messengers","Metabolism of lipids",Mitotic,"Innate Immune System","Platelet activation","sig
naling and aggregation","Cellular responses to stress","Plasma lipoprotein assembly",remodeling,"and clearance","DNA Double-Strand Break Repair","Metabolism of amino acids and derivatives","Membrane T
rafficking","Leishmania infection","Neurotransmitter receptors and postsynaptic signal transmission","Phase I - Functionalization of compounds","Resolution of Abasic Sites (AP sites)","FLT3 signaling 
in disease","Generic Transcription Pathway","PIP3 activates AKT signaling","Biosynthesis of specialized proresolving mediators (SPMs)","Metabolism of steroids","Regulation of mitotic cell cycle","Toll
-like Receptor Cascades","M Phase","Uptake and actions of bacterial toxins","Platelet Aggregation (Plug Formation)","Cellular response to hypoxia","Mitotic G1 phase and G1/S transition","SARS-CoV Infe
ctions","Complement cascade","HIV Infection","Plasma lipoprotein clearance","Homology Directed Repair","Branched-chain amino acid catabolism","trans-Golgi Network Vesicle Budding","Leishmania parasite
 growth and survival","Activation of NMDA receptors and postsynaptic events","Cytochrome P450 - arranged by substrate type","Ethanol oxidation","Resolution of AP sites via the multiple-nucleotide patc
h replacement pathway","Signaling by FLT3 ITD and TKD mutants","Transcriptional regulation by RUNX1","Transcriptional Regulation by TP53","Negative regulation of the PI3K/AKT network","Biosynthesis of
 DHA-derived SPMs","Metabolism of steroid hormones","APC/C-mediated degradation of cell cycle proteins","Toll Like Receptor 5 (TLR5) Cascade","Mitotic Metaphase and Anaphase","Uptake and function of a
nthrax toxins","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","G1/S Transition","SARS-CoV-1 Infection","Regulation of Complement cascade","Host Interactions of HIV factors"
,"Transcriptional regulation by RUNX3","Biosynthesis of DPA-derived SPMs","LDL clearance","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Golgi Associated Vesicle Biogen
esis","Anti-inflammatory response favouring Leishmania parasite infection","Post NMDA receptor activation events",Xenobiotics,"PCNA-Dependent Long Patch Base Excision Repair","STAT5 activation downstr
eam of FLT3 ITD mutants","RUNX1 regulates estrogen receptor mediated transcription","Regulation of TP53 Activity",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Biosynthesis of maresins","Pregnenol
one biosynthesis","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","MyD88 cascade initiated on plasma membrane","Mitotic Anaphase","Activation of the pre-replicative comp
lex","Attachment and Entry","The role of Nef in HIV-1 replication and disease pathogenesis","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of DPAn-3 SPMs","HDR through Homologous R
ecombination (HRR)","Endogenous sterols","ADORA2B mediated anti-inflammatory cytokines production","Activation of AMPK downstream of NMDARs","CYP2E1 reactions","Regulation of TP53 Activity through Pho
sphorylation","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","APC/C:Cdc20 mediated degradation of mitotic proteins","MAP kinase activation","Nuclear Envelope (NE) Reassembly","Bios
ynthesis of maresin-like SPMs","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Biosynthesis of DPAn-3-derived protectins and resolvins","Homologous DN
A Pairing and Strand Exchange","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","MAPK targets/ Nuclear events mediated by MAP kinases","Initiat
ion of Nuclear Envelope (NE) Reformation","Nef Mediated CD4 Down-regulation","Presynaptic phase of homologous DNA pairing and strand exchange","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","E
RK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CSNK2A1}

> <broad_moa>
{"11-beta hydroxysteroid dehydrogenase inhibitor"}

> <synonyms>
{emodin,518-82-1,518821,Emodol,"Frangula emodin","1,3,8-trihydroxy-6-methylanthracene-9,10-dione","1,3,8trihydroxy6methylanthracene9,10dione",Schuttgelb,"Rheum emodin",Archin,"Frangulic acid","3-Methy
l-1,6,8-trihydroxyanthraquinone","3Methyl1,6,8trihydroxyanthraquinone","Persian Berry Lake",9,10-Anthracenedione,10Anthracenedione,1,3,8-trihydroxy-6-m,8trihydroxy6m,T2869,NSC408120,"NSC 408120",Emodi
n,EMODIN}

> <pdid>
PD001535

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{3220}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -1.2991    5.2507    0.0000 C   0  0
   -0.0012    6.0029    0.0000 C   0  0
   -0.0036    7.5029    0.0000 C   0  0
   -1.3039    8.2509    0.0000 C   0  0
   -2.6017    7.4988    0.0000 C   0  0
   -2.5993    5.9988    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10  4  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13  2  1  0
 13 14  1  0
  6 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23830

> <plate>
PLATE 005

> <well>
G3

> <supplier_cmpd_name>
Baicalein

> <ctcr_id>
4052

> <supplier_cmpd_id>
T2858

> <smiles>
Oc1cc2OC(=CC(=O)c2c(O)c1O)c3ccccc3

> <pd_targets>
{CYP1A1,GRK6,ALOX15,XDH,KMT2A,MEN1,CDK1,KDM4E,APEX1,MAPT,FFP,THRB,RORC,ALOX15B,DXR,AURKB,LOX1.1,ALOX12,ALOX5,LEF,BLM,CYP2C9,HPGD,TP53,PTGS1,PTGS2,POL,PREP,ALD,SI,UGT1A1,HSD17B10,ALDH1A1,GLO1,L3MBTL1,C
SNK2A1,CSNK2A2,CSNK2A3,CSNK2B,RECQL,SMN1,KDM1A,CYP1B1,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,CYP3A4,DYRK1A,HSD17B3,LOX1.5,CCNB1,HBB
,CYP1A2,CYP2D6,PTPRS,REP,CYP2C19,ABCB1,GPR35,CREB1,PRSS1,PRSS2,PRSS3,CACNA1C}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other cytosolic protein","Transcription factor","Ion channel","Secreted protein",Transporter,"Membrane receptor","Unclassified protein","Cytochrome P450",Kinase,Oxidore
ductase,Reader,Eraser,Transferase,"Nuclear receptor",Protease,Hydrolase,Lyase,"Ligand-gated ion channel",Phosphatase,"Primary active transporter","Family A G protein-coupled receptor","Voltage-gated i
on channel","Cytochrome P450 family 1","Protein Kinase",Bromodomain,"Lysine demethylase","Nuclear hormone receptor subfamily 1","Metallo protease","Cytochrome P450 family 2","Serine protease","Methyl-
lysine/arginine binding protein","GABA-A receptor","Cytochrome P450 family 3","Protein Phosphatase","Cysteine protease","ATP-binding cassette","Small molecule receptor (family A GPCR)","Voltage-gated 
calcium channel","Cytochrome P450 family 1A","AGC protein kinase group","CMGC protein kinase group","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group A","Nuclear hormone receptor
 subfamily 1 group F","Other protein kinase group","Metallo protease MAE clan","Cytochrome P450 family 2C","Serine protease SC clan","MBT domain","Tudor domain","Lysine-specific demethylase","Cytochro
me P450 family 1B","Cytochrome P450 family 3A","Cytochrome P450 family 2D","Tyrosine protein phosphatase","Cysteine protease CA clan","ABCB subfamily","Carboxylic acid receptor","Serine protease PA cl
an","Cytochrome P450 1A1","AGC protein kinase GRK family","CMGC protein kinase CDK family","Nuclear hormone receptor subfamily 1 group A member 2","Nuclear hormone receptor subfamily 1 group F member 
3","Other protein kinase AUR family","Metallo protease M34 family","Cytochrome P450 2C9","Serine protease S9A subfamily","Other protein kinase CK2 family","Cytochrome P450 1B1","Cytochrome P450 3A4","
CMGC protein kinase DYRK family","Cytochrome P450 2D6","Receptor tyrosine-protein phosphatase","Cysteine protease C1A family","Cytochrome P450 2C19","Kynurenic acid receptor","Serine protease S1A subf
amily","AGC protein kinase GRK subfamily","CMGC protein kinase CDC2 subfamily","CMGC protein kinase Dyrk1 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets",Transporters,"Ion channels","Cytochrome P450","Kinases (EC 2.7.x.x)","Eicosanoid turnover","1.-.-.- Oxidoreductases","Chromatin modifying enzymes","Nuclear h
ormone receptors","Catalytic receptors","Peptidases and proteinases","UDP glucuronosyltransferases (UGT)","Anti-infective targets","ATP-binding cassette transporter family","G protein-coupled receptor
s","Voltage-gated ion channels","CYP1 family","AGC: Containing PKA",PKG,"PKC families",Lipoxygenases,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","1.14.11.- Histone demethylases","1A. Thyroid hormo
ne receptors","1F. Retinoic acid-related orphans","Receptor kinases","CYP2 family: drug metabolising subset","Prostaglandin synthases","SC: Serine (S) Peptidases","CYP3 family","Receptor tyrosine phos
phatase (RTP) family","Viral protein targets","ABCB subfamily","Orphan and other 7TM receptors","Voltage-gated calcium channels","G protein-coupled receptor kinases (GRKs)","Cyclin-dependent kinase (C
DK) family","Other protein kinases","S9: Prolyl oligopeptidase","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Coronavirus (CoV) proteins","Class A Orphans","GRK4 subf
amily","CDK1 subfamily","Aurora kinase (Aur) family","Dyrk1 subfamily"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Cell Cycle","DNA Repair","Neuronal System","Metabolism of proteins","Gene expression (Transcription)",Disease,"Metabolism of RNA","Immune System","Developmental Biol
ogy","Biological oxidations","Signaling by GPCR","Metabolism of lipids","Metabolism of nucleotides",Mitotic,"Base Excision Repair","Transmission across Chemical Synapses","Post-translational protein m
odification","RNA Polymerase II Transcription","Infectious disease","DNA Double-Strand Break Repair","Cell Cycle Checkpoints","Diseases of metabolism","Metabolism of amino acids and derivatives","The 
citric acid (TCA) cycle and respiratory electron transport","Metabolism of non-coding RNA","Intracellular signaling by second messengers","Innate Immune System","Signaling by Receptor Tyrosine Kinases
","Abacavir transport and metabolism","Nervous system development","Phase I - Functionalization of compounds","GPCR downstream signalling","Biosynthesis of specialized proresolving mediators (SPMs)","
Nucleobase catabolism","Regulation of mitotic cell cycle","Resolution of Abasic Sites (AP sites)","Neurotransmitter receptors and postsynaptic signal transmission",SUMOylation,"Generic Transcription P
athway","Fatty acid metabolism","M Phase","Uptake and actions of bacterial toxins","Homology Directed Repair","G1/S DNA Damage Checkpoints","Diseases of carbohydrate metabolism","Metabolic disorders o
f biological oxidation enzymes","Branched-chain amino acid catabolism","Pyruvate metabolism and Citric Acid (TCA) cycle","snRNP Assembly","PIP3 activates AKT signaling","Mitotic G1 phase and G1/S tran
sition","Neutrophil degranulation","Signaling by NTRKs","SARS-CoV Infections","Abacavir transmembrane transport","GPCR ligand binding","Toll-like Receptor Cascades","Axon guidance","Cytochrome P450 - 
arranged by substrate type","G alpha (s) signalling events","Biosynthesis of DPA-derived SPMs","Purine catabolism","APC/C-mediated degradation of cell cycle proteins","Resolution of AP sites via the m
ultiple-nucleotide patch replacement pathway","Activation of NMDA receptors and postsynaptic events","SUMO E3 ligases SUMOylate target proteins","Transcriptional regulation by RUNX3","Arachidonic acid
 metabolism","Mitotic Metaphase and Anaphase","Uptake and function of anthrax toxins","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Biosynthesis of DHA-derived SPMs","
p53-Dependent G1/S DNA damage checkpoint","Intestinal saccharidase deficiencies","Defective UGT1A1 causes hyperbilirubinemia","Ethanol oxidation","Pyruvate metabolism","Transcriptional Regulation by T
P53","PTEN Regulation","G0 and Early G1","Fatty acyl-CoA biosynthesis","Signaling by NTRK3 (TRKC)","SARS-CoV-2 Infection","Class A/1 (Rhodopsin-like receptors)","Toll Like Receptor 5 (TLR5) Cascade","
NCAM signaling for neurite out-growth",Xenobiotics,"Biosynthesis of DPAn-3 SPMs","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","PCNA-Dependent Long Patch Base Excision
 Repair","Post NMDA receptor activation events","SUMOylation of intracellular receptors","RUNX3 Regulates Immune Response and Cell Migration","Synthesis of 15-eicosatetraenoic acid derivatives","Mitot
ic Anaphase","HDR through Homologous Recombination (HRR)","Biosynthesis of D-series resolvins","p53-Dependent G1 DNA Damage Response","Regulation of TP53 Activity","Regulation of PTEN gene transcripti
on","Endogenous sterols","Biosynthesis of maresins","Synthesis of very long-chain fatty acyl-CoAs","SARS-CoV-2 Genome Replication and Transcription","MyD88 cascade initiated on plasma membrane","NCAM1
 interactions","Biosynthesis of DPAn-3-derived protectins and resolvins","APC/C:Cdc20 mediated degradation of mitotic proteins","Activation of AMPK downstream of NMDARs","Separation of Sister Chromati
ds","Biosynthesis of DPAn-3-derived maresins","Biosynthesis of DPAn-3-derived 13-series resolvins","Homologous DNA Pairing and Strand Exchange","CYP2E1 reactions","Stabilization of p53","Regulation of
 TP53 Activity through Methylation","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Replication of the SARS-CoV-2 genome","MAP kinase activation
","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Presynaptic phase of homologous DNA pairing and strand exchange","Autodegradation of the E3
 ubiquitin ligase COP1","MAPK targets/ Nuclear events mediated by MAP kinases","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","CREB phosphorylation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{baicalein,491-67-8,491678,"5,6,7-Trihydroxyflavone","5,6,7Trihydroxyflavone","5,6,7-trihydroxy-2-phenyl-4H-chromen-4-one","5,6,7trihydroxy2phenyl4Hchromen4one",Noroxylin,BaiKalein,"5,6,7-trihydroxy-2
-phenylchromen-4-one","5,6,7trihydroxy2phenylchromen4one",Baicelein,MFCD00017459,UNII-49QAH60606,UNII49QAH60606,NSC661431,CHEMBL8260,4H-1-Benzopyran-4-one,4H1Benzopyran4one,5,6,7-trih,7trih,T2858,1504
002,Baicalein,BAICALEIN}

> <pdid>
PD000773

> <targets>
{Ferroptosis,Influenza Virus,Xanthine Oxidase}

> <classes>
{antiviral (HIV),Anti-infection,Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{5281605}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 18 21  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 N   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -2.5980   -6.0000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5981   -3.0000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17  2  1  0
 17  6  1  0
 15 18  1  0
 18  7  1  0
 18 11  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23831

> <plate>
PLATE 005

> <well>
G4

> <supplier_cmpd_name>
(+)-Matrine

> <ctcr_id>
5024

> <supplier_cmpd_id>
T2870

> <smiles>
O=C1CCCC2C3CCCN4CCCC(CN12)C34

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{OPRK1}

> <broad_moa>
{"opioid receptor agonist"}

> <synonyms>
{Matridin-15-one,Matridin15one,(+)-Matrine,(+)Matrine,(+)-Sophoridine,(+)Sophoridine,Allomatrine,d-Sophoridine,dSophoridine,.alpha.-Matrine,.alpha.Matrine,83148-91-8,83148918,"Matridin-15-one; Vegard;
 alpha-Matrine","Matridin15one; Vegard; alphaMatrine","Matrene, (+)-","Matrene, (+)","6-Allomatrine; 6beta-Matrine; Tetrahydroisosophoramine","6Allomatrine; 6betaMatrine; Tetrahydroisosophoramine",641
-39-4,641394,1H,5H,10H-dipyrido(2,10Hdipyrido(2,1-f:3',1f:3',T2870,T3030,T3339,S2322,L-Sophoridine,Sophoridine}

> <pdid>
PD001186

> <targets>
{Opioid Receptor,Apoptosis}

> <classes>
{Neuronal Signaling,Apoptosis}

> <pubchem_cids>
{285698}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3032    3.7490    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8934   -5.2570    0.0000 C   0  0
   -5.1924   -6.0071    0.0000 C   0  0
   -6.4914   -5.2571    0.0000 C   0  0
   -7.7905   -6.0071    0.0000 O   0  0
   -6.4915   -3.7571    0.0000 C   0  0
   -5.1925   -3.0071    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 12  1  0
  9 19  2  0
 19  3  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23832

> <plate>
PLATE 005

> <well>
G5

> <supplier_cmpd_name>
Pterostilbene

> <ctcr_id>
6632

> <supplier_cmpd_id>
T2888

> <smiles>
COc1cc(OC)cc(\C=C\c2ccc(O)cc2)c1

> <pd_targets>
{ALOX5,CYP1A1,PTGS2,RORC,PTGS1,MAPK1,NQO2,KMT2A,MEN1,CYP1B1,RAB9A,FFP,NPC1,KDM4E,MAPT,GAA,GFER,ABCB1,TRPA1,ABL1,BCR}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Epigenetic regulator",Transporter,"Other cytosolic protein","Ion channel",Oxidoreductase,"Cytochrome P450","Nuclear receptor",Kinase,Reader,Hydrolase,Transferase,Eraser
,"Primary active transporter","Voltage-gated ion channel","Cytochrome P450 family 1","Nuclear hormone receptor subfamily 1","Protein Kinase",Bromodomain,"Lysine demethylase","ATP-binding cassette","Tr
ansient receptor potential channel","Cytochrome P450 family 1A","Nuclear hormone receptor subfamily 1 group F","CMGC protein kinase group","Cytochrome P450 family 1B","Jumonji domain-containing","ABCB
 subfamily","Atypical protein kinase group","Cytochrome P450 1A1","Nuclear hormone receptor subfamily 1 group F member 3","CMGC protein kinase MAPK family","Cytochrome P450 1B1","Atypical protein kina
se BCR family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Ion channels","Eicosanoid turnover","Cytochrome P450","Nuclear hormone receptors","Kinases (EC 2.7.x.x)","SLC superfamily of solute carriers","Chromatin modifying enzy
mes","3.2.1.- Glycosidases","ATP-binding cassette transporter family","Voltage-gated ion channels",Lipoxygenases,"CYP1 family",Cyclooxygenase,"1F. Retinoic acid-related orphans","CMGC: Containing CDK"
,MAPK,GSK3,"CLK families","SLC65 NPC-type cholesterol transporters","1.14.11.- Histone demethylases","ABCB subfamily","Transient Receptor Potential channels","Mitogen-activated protein kinases (MAP ki
nases)","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Immune System","Signal Transduction","Transport of small molecules","Neuronal System",Disease,"Protein localization","Metabolism of lipids","Biological o
xidations","RNA Polymerase II Transcription","Innate Immune System","Signaling by Rho GTPases","Plasma lipoprotein assembly",remodeling,"and clearance","Transmission across Chemical Synapses","Disease
s of metabolism","Mitochondrial protein import","Abacavir transport and metabolism","Ion channel transport","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of 
compounds","Generic Transcription Pathway","Fatty acid metabolism","Toll-like Receptor Cascades","Rho GTPase cycle","Plasma lipoprotein clearance","Neurotransmitter receptors and postsynaptic signal t
ransmission","Diseases of carbohydrate metabolism","Abacavir transmembrane transport","Stimuli-sensing channels","Biosynthesis of DPA-derived SPMs","Cytochrome P450 - arranged by substrate type","Tran
scriptional regulation by RUNX3","Arachidonic acid metabolism","Toll Like Receptor 5 (TLR5) Cascade","RHOBTB GTPase Cycle","LDL clearance","Activation of NMDA receptors and postsynaptic events","Glyco
gen storage diseases","TRP channels","Biosynthesis of DPAn-3 SPMs",Xenobiotics,"RUNX3 Regulates Immune Response and Cell Migration","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","MyD88 casc
ade initiated on plasma membrane","Endogenous sterols","RHOBTB3 ATPase cycle","Post NMDA receptor activation events","Glycogen storage disease type II (GAA)","Biosynthesis of DPAn-3-derived 13-series 
resolvins","MAP kinase activation","Activation of AMPK downstream of NMDARs","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor","PPAR receptor agonist"}

> <synonyms>
{Pterostilbene,537-42-8,537428,trans-pterostilbene,transpterostilbene,"4-(3,5-Dimethoxystyryl)phenol","4(3,5Dimethoxystyryl)phenol","(E)-4-(3,5-dimethoxystyryl)phenol","(E)4(3,5dimethoxystyryl)phenol"
,"3',5'-Dimethoxy-4-stilbenol","3',5'Dimethoxy4stilbenol","4-((E)-2-(3,5-dimethoxyphenyl)ethenyl)phenol","4((E)2(3,5dimethoxyphenyl)ethenyl)phenol","4-((E)-2-(3,5-dimethoxyphenyl)vinyl)phenol","4((E)2
(3,5dimethoxyphenyl)vinyl)phenol",pterostil,T2888,SAM001246605,CPD000440694}

> <pdid>
PD000962

> <targets>
{Autophagy}

> <classes>
{Autophagy}

> <pubchem_cids>
{5281727}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 36 40  0  0  1  0            999 V2000
    4.0768    1.4822    0.0000 C   0  0  2  0  0  0
    4.0211    2.9794    0.0000 O   0  0
    2.6947    3.6818    0.0000 C   0  0
    1.4242    2.8845    0.0000 O   0  0
    2.6389    5.1816    0.0000 C   0  0
    1.6350    6.2962    0.0000 C   0  0
    2.0982    7.7229    0.0000 C   0  0
    3.5653    8.0351    0.0000 C   0  0
    4.5693    6.9206    0.0000 C   0  0
    4.1061    5.4939    0.0000 C   0  0
    4.0285    9.4618    0.0000 O   0  0
    1.0914    8.8359    0.0000 O   0  0
   -0.3753    8.5216    0.0000 C   0  0
    5.3203    0.6434    0.0000 C   0  0  1  0  0  0
    4.9069   -0.7985    0.0000 C   0  0  1  0  0  0
    6.3239   -0.5411    0.0000 O   0  0
    6.2442   -0.0950    0.0000 C   0  0
    6.3168    1.4032    0.0000 O   0  0
    3.4086   -0.8506    0.0000 C   0  0  2  0  0  0
    2.8955    0.5590    0.0000 C   0  0  1  0  0  0
    1.4183    0.8195    0.0000 C   0  0
    0.4542   -0.3296    0.0000 C   0  0
    0.9672   -1.7392    0.0000 O   0  0
    2.4444   -1.9996    0.0000 C   0  0  1  0  0  0
    2.9548   -3.4110    0.0000 O   0  0
    1.9885   -4.5593    0.0000 C   0  0  1  0  0  0
    2.4966   -5.9707    0.0000 C   0  0  1  0  0  0
    1.5284   -7.1164    0.0000 C   0  0  2  0  0  0
    0.0521   -6.8508    0.0000 C   0  0  1  0  0  0
   -0.4561   -5.4395    0.0000 C   0  0  2  0  0  0
    0.5121   -4.2938    0.0000 O   0  0
   -1.9337   -5.1769    0.0000 C   0  0
   -2.9002   -6.3240    0.0000 O   0  0
   -0.9160   -7.9966    0.0000 O   0  0
    2.0366   -8.5277    0.0000 O   0  0
    3.9729   -6.2363    0.0000 O   0  0
  1  2  1  6
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
  7 12  1  0
 12 13  1  0
  1 14  1  0
 14 15  1  0
 15 16  1  0
 14 16  1  6
 15 17  1  1
 17 18  1  0
 19 15  1  1
 19 20  1  0
 20  1  1  0
 20 21  1  1
 21 22  2  3
 22 23  1  0
 23 24  1  0
 24 19  1  0
 24 25  1  6
 26 25  1  1
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
 30 32  1  1
 32 33  1  0
 29 34  1  6
 28 35  1  1
 27 36  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23833

> <plate>
PLATE 005

> <well>
G6

> <supplier_cmpd_name>
Picroside II

> <ctcr_id>
13235

> <supplier_cmpd_id>
T2817

> <smiles>
[C@@H]1(OC(=O)c2cc(c(cc2)O)OC)[C@H]2[C@@](O2)(CO)[C@@H]2[C@H]1C=CO[C@H]2O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Picroside II","Vanilloyl catalpol",39012-20-9,39012209,UNII-XX0PFP9RVI,UNIIXX0PFP9RVI,XX0PFP9RVI,6-Vanilloylcatalpol,6Vanilloylcatalpol,1961245-47-5,1961245475,Ampicoside,"EINECS 254-247-6","EINECS 
2542476",C23H28O13,"AMPHICOSIDE II",CHEMBL510404,MEGxp0_001244,MEGxp0001244,MEGxp0-001244,"MEGxp0 001244",ACon1_001520,ACon1001520,ACon1-001520,"ACon1 001520",DTXSID30904845,ZINC8382348,s3765,AKO,T281
7}

> <pdid>
PD056263

> <targets>
{Others,Apoptosis,Influenza Virus,NF-ºB,Reactive Oxygen Species}

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

> <pubchem_cids>
{11944602}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 21 23  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0008    0.0000 C   0  0
    1.2979   -3.7529    0.0000 C   0  0
    1.2955   -5.2529    0.0000 C   0  0
   -0.0047   -6.0009    0.0000 C   0  0
   -0.0071   -7.5009    0.0000 O   0  0
   -1.3026   -5.2488    0.0000 C   0  0
   -2.6028   -5.9967    0.0000 O   0  0
   -1.3002   -3.7488    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11  4  1  0
 11 12  1  0
 12 13  1  0
 13  2  1  0
 13 14  1  1
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 21 14  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23834

> <plate>
PLATE 005

> <well>
G7

> <supplier_cmpd_name>
(+)-Catechin Hydrate

> <ctcr_id>
808

> <supplier_cmpd_id>
T2778

> <smiles>
O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3ccc(O)c(O)c3

> <pd_targets>
{NOS3,NFKB1,PTGS1,TSHR,GAA,ALPG,ALPI,HSD17B10,KDM4E,TGR,CYP3A4,ALPL,RAD52,POLB,DNAB,RECA,SMN1,MAPT,RECQL,NPSR1,PTGS2,PMP22,APEX1,F2,ALDH1A1,BLM,DHODH,MGAM,MGAM2,SI,CA3,CA5A,KMT2A,MEN1,MAPK1,CA13,CA14,
FFP,ALOX15,CA2,CA5B,CA9,CA12,TDP1,CA1,CA7,CA15,CA4,CA6,ALD,HPGD}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Membrane receptor","Epigenetic regulator","Other nuclear protein",Oxidoreductase,"Family A G protein-coupled receptor",Hydrolase,Phosphatase,Eraser,"Cytochrome P450"
,"Peptide receptor (family A GPCR)","Lysine demethylase","Cytochrome P450 family 3","Glycohormone receptor","Jumonji domain-containing","Cytochrome P450 family 3A","Cytochrome P450 3A4","Unclassified 
protein",Reader,Protease,"Methyl-lysine/arginine binding protein","Serine protease","Tudor domain","Short peptide receptor (family A GPCR)","Serine protease PA clan","Neuropeptide receptor","Serine pr
otease S1A subfamily",Lyase,Kinase,Transferase,Bromodomain,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase MAPK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"L-Arginine turnover","Eicosanoid turnover","G protein-coupled receptors","3.2.1.- Glycosidases","Chromatin modifying enzymes","Cytochrome P450","Nitric oxide synthases",Cyclooxygen
ase,"Glycoprotein hormone receptors","1.14.11.- Histone demethylases","CYP3 family","Peptidases and proteinases","Neuropeptide S receptor","PA: Serine (S) Peptidases","S1: Chymotrypsin","Carbonic anhy
drases","Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families",Lipoxygenases,"Prostaglandin synthases","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Signal Transduction","Immune System",Metabolism,Disease,"Metabolism of proteins","DNA Repair","Signaling by Receptor Tyrosine Kinases","Cytokine Signaling in Immune system","Metabolism of lipids","I
nfectious disease","Diseases of metabolism","Post-translational protein modification","Metabolism of amino acids and derivatives","DNA Double-Strand Break Repair","Base Excision Repair","Signaling by 
VEGF","Signaling by Interleukins","Fatty acid metabolism","Leishmania infection","Diseases of carbohydrate metabolism","Post-translational modification: synthesis of GPI-anchored proteins","Phospholip
id metabolism","Branched-chain amino acid catabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Homology Directed Repair","Resolution of Abasic Sites (AP sites)","VEGFA-VEGFR2 Pathw
ay","Interleukin-1 family signaling","Arachidonic acid metabolism","Leishmania parasite growth and survival","Glycogen storage diseases","Glycerophospholipid biosynthesis","Biosynthesis of DHA-derived
 SPMs","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","VEGFR2 mediated vascular permeabili
ty","Interleukin-1 signaling","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Anti-inflammatory response favouring Leishmania parasite infection","Glycogen storage disease type II (GAA)","Sy
nthesis of PA","Biosynthesis of maresins","HDR through Single Strand Annealing (SSA)","PCNA-Dependent Long Patch Base Excision Repair","MAP3K8 (TPL2)-dependent MAPK1/3 activation","ADORA2B mediated an
ti-inflammatory cytokines production","Biosynthesis of maresin-like SPMs","Metabolism of RNA","Neuronal System","Developmental Biology","Metabolism of non-coding RNA","Transmission across Chemical Syn
apses","Nervous system development","Diseases of hemostasis","Biological oxidations","snRNP Assembly","Neurotransmitter receptors and postsynaptic signal transmission","EGR2 and SOX10-mediated initiat
ion of Schwann cell myelination","Defects of contact activation system (CAS) and kallikrein/kinin system (KKS)","Phase I - Functionalization of compounds","Activation of NMDA receptors and postsynapti
c events","Biosynthesis of DPA-derived SPMs","Defective factor VIII causes hemophilia A","Ethanol oxidation","Post NMDA receptor activation events","Biosynthesis of DPAn-3 SPMs","Defective F8 cleavage
 by thrombin","HDR through Homologous Recombination (HRR)","Activation of AMPK downstream of NMDARs","Homologous DNA Pairing and Strand Exchange","Presynaptic phase of homologous DNA pairing and stran
d exchange","Transport of small molecules","Cellular responses to external stimuli","Reversible hydration of carbon dioxide","Innate Immune System","O2/CO2 exchange in erythrocytes","Cellular response
s to stress","Toll-like Receptor Cascades","Erythrocytes take up carbon dioxide and release oxygen","Cellular response to hypoxia","Nonhomologous End-Joining (NHEJ)","Toll Like Receptor 5 (TLR5) Casca
de","Regulation of gene expression by Hypoxia-inducible Factor","Interleukin-12 family signaling","MyD88 cascade initiated on plasma membrane","Interleukin-12 signaling","Biosynthesis of D-series reso
lvins","MAP kinase activation","Biosynthesis of DPAn-3-derived protectins and resolvins","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","MAPK targets/ Nuclear eve
nts mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{PTGS1}

> <broad_moa>
{"fatty acid synthase inhibitor"}

> <synonyms>
{(+)-catechin,(+)catechin,Cianidanol,154-23-4,154234,CATECHIN,"Catechuic acid",Cyanidanol,D-Catechin,DCatechin,"Catechinic acid",Catergen,Cianidol,(+)-Cyanidanol,(+)Cyanidanol,(+)-Catechol,(+)Catechol
,Biocatechin,(+)-Cyanidan-3-ol,(+)Cyanidan3ol,"(+)-Catechin Hydrate","(+)Catechin Hydrate",D-(+)-Catechin,D(+)Catechin,Dexcyanidanol,D-Catechol,DCatechol,Catec,T0822,T2778,T2856,210205,Epicatechin,CIA
NIDANOL}

> <pdid>
PD002152

> <targets>
{Apoptosis,COX,Endogenous Metabolite,Influenza Virus}

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

> <pubchem_cids>
{9064}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    6.3990    1.1250    0.0000 Cl  0  5
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 C   0  0
   -6.4922    5.2508    0.0000 O   0  0
   -5.1921    5.9990    0.0000 C   0  0
   -7.7943    2.9999    0.0000 C   0  0
   -9.0956    3.7477    0.0000 O   0  0
  -10.3935    2.9958    0.0000 C   0  0
   -7.7943    1.4999    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 N   0  3
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3032   -3.7490    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 19 10  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22  9  1  0
 22 23  2  0
 23 24  1  0
 24  7  1  0
 24 25  2  0
 25  4  1  0
 25 26  1  0
 26 27  1  0
M  CHG  2   1  -1  22   1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23835

> <plate>
PLATE 005

> <well>
G8

> <supplier_cmpd_name>
Palmatine chloride

> <ctcr_id>
5258

> <supplier_cmpd_id>
T2718

> <smiles>
[Cl-].COc1ccc2cc3c4cc(OC)c(OC)cc4CC[n+]3cc2c1OC

> <pd_targets>
{CYP3A4,ACHE,HIF1A,ALD,CYP2D6,NA,LMNA,MAPT,MAPK1,KDM4E,RAD52,AMPC}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Other nuclear protein","Other cytosolic protein","Epigenetic regulator","Cytochrome P450",Hydrolase,Kinase,Eraser,"Cytochrome P450 family 3","Cytochrome P450 family 2",
"Protein Kinase","Lysine demethylase","Cytochrome P450 family 3A","Cytochrome P450 family 2D","CMGC protein kinase group","Jumonji domain-containing","Cytochrome P450 3A4","Cytochrome P450 2D6","CMGC 
protein kinase MAPK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","Acetylcholine turnover","Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","CYP3 family","CYP2 family: drug metabolising subset","CMGC: Containing CDK",MAPK,GSK3,"CLK fam
ilies","1.14.11.- Histone demethylases","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Cellular responses to external stimuli","Cell Cycle","Neuronal System","Immune System","DNA Repair","Metabolism of lipids","Cellular responses to stress","Biological oxidations",Mitotic,"
Transmission across Chemical Synapses","Innate Immune System","DNA Double-Strand Break Repair","Biosynthesis of specialized proresolving mediators (SPMs)","Phospholipid metabolism","Cellular response 
to hypoxia","Phase I - Functionalization of compounds","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Toll-like Receptor Cascades","Homology Directed Repair","Biosynthesi
s of DHA-derived SPMs","Glycerophospholipid biosynthesis","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase a
nd Anaphase","Activation of NMDA receptors and postsynaptic events","Toll Like Receptor 5 (TLR5) Cascade","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Biosynthesis of
 maresins","Synthesis of PC",Xenobiotics,"Mitotic Anaphase","Post NMDA receptor activation events","MyD88 cascade initiated on plasma membrane","HDR through Single Strand Annealing (SSA)","Biosynthesi
s of maresin-like SPMs","CYP2E1 reactions","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","MAP kinase activation","Initiation of Nuclear Envelope (NE) Reformation","MAPK 
targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CYP3A4}

> <broad_moa>
{"dopamine synthesis inhibitor"}

> <synonyms>
{"Palmatine chloride",10605-02-4,10605024,"Palmatine hydrochloride","Palmatine (chloride)",UNII-ZJ6W8881Z8,UNIIZJ6W8881Z8,ZJ6W8881Z8,NSC209407,"Dibenzo(a,g)quinolizinium, 5,6-dihydro-2,3,9,10-tetramet
hoxy-, chloride","Dibenzo(a,g)quinolizinium, 5,6dihydro2,3,9,10tetramethoxy, chloride",CHEMBL274189,Fibrauretin,SR-01000841226,SR01000841226,Pr,T5S0802,T2718,1500872,Palmatine,"PALMATINE CHLORIDE"}

> <pdid>
PD062349

> <targets>
{}

> <classes>
{antimalarial,"uterine contractant",antibacterial}

> <pubchem_cids>
{73442}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 22 25  0  0  1  0            999 V2000
    3.1882    2.6402    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0  1  0  0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -2.5807   -4.4691    0.0000 C   0  0
   -5.2134   -4.4693    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  2  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 12  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22  5  1  0
 22 11  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23836

> <plate>
PLATE 005

> <well>
G9

> <supplier_cmpd_name>
Cryptotanshinone

> <ctcr_id>
3052

> <supplier_cmpd_id>
T2814

> <smiles>
C[C@H]1COC2=C1C(=O)C(=O)c3c4CCCC(C)(C)c4ccc23

> <pd_targets>
{PTPN1,ALDH1A1,RECQL,MAPT,CES1,PTPN11,PTPN2,SKA,CES2,PTPRF,PTPN6,FTL,ALD,NPSR1,ACHE,POLB,PROTEASE,L3MBTL1,PTPRC,KMT2A,MEN1,KDM4E,TGR,PTPN9,THRB,AKR1B1,STAT3,EPAS1,HIF1A,BLM,FFP,CYP3A4,HSD17B10,CASP7,H
PGD}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Unclassified protein","Membrane receptor","Epigenetic regulator","Transcription factor",Phosphatase,Oxidoreductase,Hydrolase,Kinase,"Family A G protein-coupled recep
tor",Protease,Reader,Eraser,"Nuclear receptor",Transferase,"Cytochrome P450","Protein Phosphatase","Peptide receptor (family A GPCR)","Cysteine protease","Methyl-lysine/arginine binding protein",Bromo
domain,"Lysine demethylase","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","Tyrosine protein phosphatase","Short peptide receptor (family A GPCR)","Cysteine protease PAC clan","MBT 
domain","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group A","Cysteine protease CA clan","Cytochrome P450 family 3A","Cysteine protease CD clan","Receptor tyrosine-protein phosph
atase","Neuropeptide receptor","Cysteine protease C3A subfamily","Nuclear hormone receptor subfamily 1 group A member 2","Cysteine protease C1A family","Cytochrome P450 3A4","Cysteine protease C14 fam
ily"}

> <pathway_chembl>
{Enzymes,"Other protein targets",Receptors,Phosphatases,"Anti-infective targets",Hydrolases,"Catalytic receptors","G protein-coupled receptors","Acetylcholine turnover","Chromatin modifying enzymes","
Nuclear hormone receptors","1.-.-.- Oxidoreductases","Transcription factors","Cytochrome P450","Peptidases and proteinases","Eicosanoid turnover","Protein tyrosine phosphatases non-receptor type (PTPN
)","Viral protein targets","Receptor tyrosine phosphatase (RTP) family","Neuropeptide S receptor","1.14.11.- Histone demethylases","2.1.1.43 Histone methyltransferases (HMTs)","1A. Thyroid hormone rec
eptors","STAT transcription factors","CYP3 family","CD: Cysteine (C) Peptidases","Prostaglandin synthases","Coronavirus (CoV) proteins","C14: Caspase"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"Neuronal System",Disease,"Immune System","Vesicle-mediated transport","DNA Repair","Developmental Biology","Metabolism of proteins","Programmed Cell Deat
h","RNA Polymerase II Transcription","Biological oxidations","Transmission across Chemical Synapses","Infectious disease","Innate Immune System","Cytokine Signaling in Immune system","Protein-protein 
interactions at synapses","Membrane Trafficking","Metabolism of lipids","Base Excision Repair","Nervous system development","Post-translational protein modification","Diseases of signal transduction b
y growth factor receptors and second messengers","DNA Double-Strand Break Repair","Metabolism of amino acids and derivatives",Apoptosis,"Generic Transcription Pathway","Phase I - Functionalization of 
compounds","Neurotransmitter receptors and postsynaptic signal transmission","SARS-CoV Infections","Toll-like Receptor Cascades","Interferon Signaling","Receptor-type tyrosine-protein phosphatases","t
rans-Golgi Network Vesicle Budding","Leishmania infection","Phospholipid metabolism","Resolution of Abasic Sites (AP sites)","Axon guidance","Signaling by Interleukins",SUMOylation,"Metabolism of ster
oids","Signaling by FGFR in disease","Homology Directed Repair","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain amino acid catabolism","Intrinsic Pathway for Apoptosis","Tr
anscriptional Regulation by MECP2","Ethanol oxidation","Activation of NMDA receptors and postsynaptic events","SARS-CoV-1 Infection","Toll Like Receptor 4 (TLR4) Cascade","Interferon gamma signaling",
"Interferon alpha/beta signaling","Golgi Associated Vesicle Biogenesis","Leishmania parasite growth and survival","Glycerophospholipid biosynthesis","Resolution of AP sites via the multiple-nucleotide
 patch replacement pathway","Transcriptional Regulation by TP53","Semaphorin interactions","Transcriptional regulation by RUNX1","Interleukin-1 family signaling","SUMO E3 ligases SUMOylate target prot
eins","Metabolism of steroid hormones","Signaling by FGFR1 in disease","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Biosynthesis of DHA-derived SPMs","Apoptotic facto
r-mediated response","MECP2 regulates neuronal receptors and channels","Post NMDA receptor activation events","SARS-CoV-1 Genome Replication and Transcription","MyD88-independent TLR4 cascade","Regula
tion of IFNG signaling","Regulation of IFNA signaling","Anti-inflammatory response favouring Leishmania parasite infection","Synthesis of PC","PCNA-Dependent Long Patch Base Excision Repair","Regulati
on of TP53 Activity","Other semaphorin interactions","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Interleukin-37 signaling","SUMOylation of intracellular re
ceptors","Pregnenolone biosynthesis","FGFR1 mutant receptor activation","HDR through Homologous Recombination (HRR)","Biosynthesis of maresins","Cytochrome c-mediated apoptotic response","Biosynthesis
 of D-series resolvins","Activation of AMPK downstream of NMDARs","Replication of the SARS-CoV-1 genome","TRIF(TICAM1)-mediated TLR4 signaling","ADORA2B mediated anti-inflammatory cytokines production
","Regulation of TP53 Activity through Methylation","Signaling by cytosolic FGFR1 fusion mutants","Homologous DNA Pairing and Strand Exchange","Biosynthesis of maresin-like SPMs","Activation of caspas
es through apoptosome-mediated cleavage","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{STAT3}

> <broad_moa>
{"acetylcholinesterase inhibitor","STAT inhibitor"}

> <synonyms>
{Cryptotanshinone,35825-57-1,35825571,"Tanshinone c",Cryptotanshinon,UNII-5E9SXT166N,UNII5E9SXT166N,C19H20O3,MLS001049002,5E9SXT166N,MFCD07636810,SMR000387041,"(R)-1,6,6-trimethyl-1,2,6,7,8,9-hexahydr
ophenanthro(1,2-b)furan-10,11-dione","(R)1,6,6trimethyl1,2,6,7,8,9hexahydrophenanthro(1,2b)furan10,11dione",1,2,6,7,8,9-Hexahydro-1,9Hexahydro1,T2814,1505812,CRYPTOTANSHINONE}

> <pdid>
PD000715

> <targets>
{}

> <classes>
{"inhibits angiogenesis"}

> <pubchem_cids>
{160254}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 33 35  0  0  0  0            999 V2000
    2.5800    0.0305    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    3.8971    3.7500    0.0000 C   0  0
    3.8971    5.2500    0.0000 C   0  0
    5.1961    6.0001    0.0000 O   0  0
    2.5980    6.0000    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0000    4.5000    0.0000 O   0  0
    0.0000    6.0000    0.0000 O   0  0
    2.5949    7.5009    0.0000 C   0  0
    1.2948    8.2490    0.0000 O   0  0
    3.8927    8.2531    0.0000 N   0  0
    5.1984    3.0023    0.0000 N   0  0
    6.4964    3.7542    0.0000 C   0  0
    5.2010    1.5023    0.0000 C   0  0
    1.2638   -2.2496    0.0000 O   0  0
    8.9971    2.2518    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11  5  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14  3  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17  2  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 16  1  0
 21 22  1  0
 15 23  1  0
 11 24  1  0
 10 25  1  0
  9 26  1  0
 26 27  2  0
 26 28  1  0
  6 29  1  0
 29 30  1  0
 29 31  1  0
  2 32  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23837

> <plate>
PLATE 005

> <well>
G10

> <supplier_cmpd_name>
Tetracycline hydrochloride

> <ctcr_id>
803

> <supplier_cmpd_id>
T0912

> <smiles>
CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RESTW14,"TETRACYCLINE HYDROCHLORIDE",64-75-5,64755,"Tetracycline HCl","Achromycin hydrochloride","Tetracycline (hydrochloride)",MFCD00078142,Supramycin,Sustamycin,Sumycin,Telotrex,UNII-P6R62377KV,UNI
IP6R62377KV,Achromycin,Quatrex,P6R62377KV,Bristacycline,Dumocyclin,64-75-,6475,T0912,T0912L,1500566,Prestw-140,"Tetracycline hydrochloride",Tetracycline}

> <pdid>
PD055528

> <targets>
{}

> <classes>
{antiamebic,antirickettsial,antibacterial}

> <pubchem_cids>
{54704426}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 25 25  0  0  1  0            999 V2000
    7.5987    0.3727    0.0000 Cl  0  5
    5.0987    0.3727    0.0000 Cl  0  5
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  3
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0031    3.0008    0.0000 N   0  3
    1.3032    3.7490    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0  2  0  0  0
   -3.8971    2.2500    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0  1  0  0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -6.4952   -0.7500    0.0000 C   0  0  2  0  0  0
   -7.7942   -1.5000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  1
  9 10  1  0
  8 11  1  0
 11 12  1  6
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  6
 16 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  0
 20 13  1  0
 20 21  2  0
 15 22  1  0
 23 22  1  1
 23 11  1  0
 23 24  1  0
 24  5  1  0
 24 25  1  6
M  CHG  4   1  -1   2  -1   4   1   9   1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23838

> <plate>
PLATE 005

> <well>
G11

> <supplier_cmpd_name>
Spectinomycin dihydrochloride

> <ctcr_id>
169

> <supplier_cmpd_id>
T0788

> <smiles>
[Cl-].[Cl-].C[NH2+][C@@H]1[C@H](O)[C@H]([NH2+]C)[C@H]2O[C@]3(O)[C@@H](O[C@H](C)CC3=O)O[C@@H]2[C@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Spectinomycin dihydrochloride",21736-83-4,21736834,"Spectinomycin hydrochloride",actinospectacin,"Spectinomycin HCl","Spectinomycin (dihydrochloride)","Spectinomycin dihydrochloride pentahydrate",CH
EBI:9216,"Spectinomycin hydrochlori",1500538,Prestw-804,"SPECTINOMYCIN HYDROCHLORIDE"}

> <pdid>

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{64740,3033928,74764319}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 44 49  0  0  1  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 N   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -5.5076   -2.9665    0.0000 N   0  0
   -6.9994   -3.1233    0.0000 C   0  0
   -7.8799   -4.3364    0.0000 C   0  0
   -9.3717   -4.1796    0.0000 C   0  0
  -10.2563   -5.3920    0.0000 O   0  0
  -11.7479   -5.2330    0.0000 C   0  0
   -9.9818   -2.8093    0.0000 C   0  0
   -9.1001   -1.5957    0.0000 C   0  0
   -7.6095   -1.7530    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 O   0  0
   -1.3070   -5.2494    0.0000 C   0  0
    2.6003    1.4978    0.0000 O   0  0
    3.8990    0.7455    0.0000 C   0  0
    3.8964   -0.7545    0.0000 O   0  0
    5.2003    1.4932    0.0000 C   0  0
    6.4994    0.7433    0.0000 C   0  0
    7.7985    1.4933    0.0000 C   0  0
    9.0967    0.7402    0.0000 O   0  0
    9.0945   -0.7598    0.0000 C   0  0
    7.7985    2.9933    0.0000 C   0  0
    9.0967    3.7463    0.0000 O   0  0
    9.0946    5.2463    0.0000 C   0  0
    6.4995    3.7433    0.0000 C   0  0
    6.4964    5.2441    0.0000 O   0  0
    5.1963    5.9923    0.0000 C   0  0
    5.2004    2.9933    0.0000 C   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 19 20  1  0
 20 21  2  0
 21 11  1  0
 21 14  1  0
 12 22  1  0
 22  8  1  0
 22 23  1  6
 24 23  1  1
 24  6  1  0
 24 25  1  0
 25  3  1  0
 25 26  1  1
 26 27  2  0
 26 28  1  0
 28 29  1  0
  4 30  1  1
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 35 38  2  0
 38 39  1  0
 39 40  1  0
 38 41  1  0
 41 42  1  0
 42 43  1  0
 41 44  2  0
 44 33  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23839

> <plate>
PLATE 005

> <well>
H2

> <supplier_cmpd_name>
Reserpine

> <ctcr_id>
854

> <supplier_cmpd_id>
T0791

> <smiles>
CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)c6cc(OC)c(OC)c(OC)c6

> <pd_targets>
{ABCB1,SLC18A2,NORA,KDM4E,HSD17B10,ALDH1A1,PMP22,MAPK1,NPSR1,TSHR,NFO,CASP1,LMNA,KMT2A,MEN1,CHRM1,POLB,SLC18A1,ALOX15,GMNN,NS1,LEF,THPO,HBB,ABCB11,SCN1A,SCN2A,SCN3A,L3MBTL1,BLM,ABCG2,MAPT,CYP3A4,CASP7
,ABCB1B,ABCB1A,ABCC2,OPRM1,ALD}

> <pathway_gtopdb>
{Transporter,"Unclassified protein","Epigenetic regulator",Enzyme,"Membrane receptor","Other nuclear protein","Secreted protein","Ion channel","Other cytosolic protein","Primary active transporter","E
lectrochemical transporter",Eraser,Oxidoreductase,Kinase,"Family A G protein-coupled receptor",Hydrolase,Protease,Reader,"Voltage-gated ion channel","Cytochrome P450","ATP-binding cassette","SLC super
family of solute carriers","Lysine demethylase","Protein Kinase","Peptide receptor (family A GPCR)","Cysteine protease",Bromodomain,"Small molecule receptor (family A GPCR)","Metallo protease","Voltag
e-gated sodium channel","Methyl-lysine/arginine binding protein","Cytochrome P450 family 3","ABCB subfamily","SLC18 family of vesicular amine transporters","Jumonji domain-containing","CMGC protein ki
nase group","Short peptide receptor (family A GPCR)","Glycohormone receptor","Cysteine protease CD clan","Monoamine receptor","Metallo protease MAE clan","MBT domain","ABCG subfamily","Cytochrome P450
 family 3A","ABCC subfamily","CMGC protein kinase MAPK family","Neuropeptide receptor","Cysteine protease C14 family","Acetylcholine receptor","Metallo protease M34 family","Cytochrome P450 3A4","Opio
id receptor","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Transporters,Enzymes,Receptors,"ATP-binding cassette transporter family","SLC superfamily of solute carriers","Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","G protein-coupled receptors","Pepti
dases and proteinases","Eicosanoid turnover","Cytochrome P450","ABCB subfamily","SLC18 family of vesicular amine transporters","1.14.11.- Histone demethylases","CMGC: Containing CDK",MAPK,GSK3,"CLK fa
milies","Neuropeptide S receptor","Glycoprotein hormone receptors","CD: Cysteine (C) Peptidases","Acetylcholine receptors (muscarinic)",Lipoxygenases,"ABCG subfamily","CYP3 family","ABCC subfamily","O
pioid receptors","Mitogen-activated protein kinases (MAP kinases)","C14: Caspase","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Neuronal System","Developmental Biology","Immune System",Disease,"Gene expression (Transcription)","Cell Cycle","Signal Transduction","DNA Repair","Transport of small molecules",Hemostasi
s,"Programmed Cell Death","Abacavir transport and metabolism","Transmission across Chemical Synapses","Metabolism of amino acids and derivatives","Biological oxidations","Nervous system development","
Innate Immune System","Infectious disease","RNA Polymerase II Transcription",Mitotic,"Signaling by GPCR","Base Excision Repair","SLC-mediated transmembrane transport","Metabolism of lipids","Platelet 
activation","signaling and aggregation","DNA Double-Strand Break Repair",Apoptosis,"Disorders of transmembrane transporters","Abacavir transmembrane transport","Neurotransmitter release cycle","Branch
ed-chain amino acid catabolism","Phase I - Functionalization of compounds","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Toll-like Receptor Cascades","Leishmania infection","Generi
c Transcription Pathway","M Phase","GPCR ligand binding","Resolution of Abasic Sites (AP sites)","Transport of bile salts and organic acids","metal ions and amine compounds","Biosynthesis of specializ
ed proresolving mediators (SPMs)","Mitotic G1 phase and G1/S transition","Uptake and actions of bacterial toxins","Platelet Aggregation (Plug Formation)","Neutrophil degranulation","Metabolism of ster
oids","Homology Directed Repair","Neurotransmitter receptors and postsynaptic signal transmission","Intrinsic Pathway for Apoptosis","ABC transporter disorders","GPCR downstream signalling","Dopamine 
Neurotransmitter Release Cycle","Ethanol oxidation","Toll Like Receptor 5 (TLR5) Cascade","Leishmania parasite growth and survival","Transcriptional Regulation by TP53","Mitotic Metaphase and Anaphase
","Class A/1 (Rhodopsin-like receptors)","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Na+/Cl- dependent neurotransmitter transporters","Biosynthesis of DPA-derived S
PMs","G1/S Transition","Uptake and function of anthrax toxins","Bile acid and bile salt metabolism","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Activation of NMDA re
ceptors and postsynaptic events","Biosynthesis of DHA-derived SPMs","Apoptotic factor-mediated response","Defective ABCC2 causes DJS","G alpha (i) signalling events","MyD88 cascade initiated on plasma
 membrane","Anti-inflammatory response favouring Leishmania parasite infection","TP53 Regulates Transcription of Cell Death Genes","Mitotic Anaphase","Amine ligand-binding receptors","PCNA-Dependent L
ong Patch Base Excision Repair","Biosynthesis of DPAn-3 SPMs","Activation of the pre-replicative complex","Synthesis of bile acids and bile salts","Regulation of TP53 Activity","HDR through Homologous
 Recombination (HRR)","Post NMDA receptor activation events","Biosynthesis of maresins","Cytochrome c-mediated apoptotic response","Opioid Signalling","MAP kinase activation","ADORA2B mediated anti-in
flammatory cytokines production","TP53 Regulates Transcription of Caspase Activators and Caspases","Nuclear Envelope (NE) Reassembly","Muscarinic acetylcholine receptors","Biosynthesis of DPAn-3-deriv
ed protectins and resolvins","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Regulation of TP53 Activity through Methylation","Homologous DNA Pairing and Strand Exchange","Acti
vation of AMPK downstream of NMDARs","Biosynthesis of maresin-like SPMs","Activation of caspases through apoptosome-mediated cleavage","G-protein activation","MAPK targets/ Nuclear events mediated by 
MAP kinases","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{SLC18A1,SLC18A2}

> <broad_moa>
{"vesicular monoamine transporter inhibitor"}

> <synonyms>
{reserpine,50-55-5,50555,Serpalan,Serpasil,Serpivite,Apoplon,Hypersil,Alserin,Elserpine,Hiserpia,Raunervil,Raupasil,Rausedil,Rausedyl,Rauwasedin,Reserpin,Serpanray,Resine,Rivasin,Sandril,Serpate,(-)-R
eserpine,()Reserpine,Rau-Sed,RauSed,Ascoserpina,Austrapine,Bioserpine,E,T0791,1500526,Prestw-875,Reserpine,RESERPINE}

> <pdid>
PD001766

> <targets>
{Autophagy,Monoamine Transporter}

> <classes>
{antihypertensive,Autophagy,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{5770}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 22 24  0  0  1  0            999 V2000
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 S   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.5993    0.0004    0.0000 O   0  0
    1.3000   -0.7500    0.0000 O   0  0
    5.1000    3.2866    0.0000 C   0  0
    6.1594    4.3460    0.0000 C   0  0
    7.5769    3.9432    0.0000 C   0  0
    7.9500    2.4660    0.0000 N   0  0
    9.3675    2.4660    0.0000 C   0  0
   10.3523    1.4662    0.0000 C   0  0  2  0  0  0
    9.0989    0.6456    0.0000 C   0  0
    7.0099    0.0487    0.0000 C   0  0  2  0  0  0
    7.9500   -0.8764    0.0000 C   0  0
    9.3675   -0.8764    0.0000 N   0  0
    9.7107   -2.4282    0.0000 C   0  0
   11.1431   -2.8460    0.0000 C   0  0
   12.2175   -1.8015    0.0000 C   0  0
   11.8593   -0.3393    0.0000 C   0  0
   10.3523    0.0487    0.0000 C   0  0  1  0  0  0
    7.0099    1.4662    0.0000 C   0  0  1  0  0  0
    5.4879    1.8243    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 11 10  1  1
 11 12  1  0
 13 12  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 19  1  6
 20 11  1  0
 20 15  1  0
 13 21  1  0
 21  9  1  0
 21 22  1  1
 22  6  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23840

> <plate>
PLATE 005

> <well>
H3

> <supplier_cmpd_name>
(-)-Sparteine sulfate pentahydrate

> <ctcr_id>
1847

> <supplier_cmpd_id>
T0792

> <smiles>
OS(=O)(=O)O.C1CCN2C[C@@H]3C[C@H](CN4CCCC[C@@H]34)[C@H]2C1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"SPARTEINE SULFATE",SR-05000001541,SR05000001541,"Lupinidine sulfate salt",SPECTRUM300548,HMS1923G15,HMS2091A17,Pharmakon1600-00300548,Pharmakon160000300548,299-39-8,299398,NSC755834,CCG-212458,CCG21
2458,NSC-755834,SR-05000001541-1,SR050000015411,T0792,300548,"(-)-Sparteine sulfate pentahydrate"}

> <pdid>

> <targets>
{}

> <classes>
{oxytocic}

> <pubchem_cids>
{16667748}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 38 39  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3092    5.2494    0.0000 C   0  0  1  0  0  0
    0.0127    6.0039    0.0000 N   0  0
    2.6108    5.9949    0.0000 C   0  0
    3.9072    5.2405    0.0000 C   0  0  1  0  0  0
    5.2088    5.9860    0.0000 N   0  0
    3.9020    3.7405    0.0000 C   0  0  2  0  0  0
    5.2008    2.9882    0.0000 O   0  0
    6.5020    3.7360    0.0000 C   0  0  1  0  0  0
    6.5021    5.2361    0.0000 O   0  0
    7.8011    5.9861    0.0000 C   0  0  2  0  0  0
    7.7980    7.4869    0.0000 C   0  0
    6.4979    8.2351    0.0000 O   0  0
    9.1002    5.2361    0.0000 C   0  0  1  0  0  0
   10.3992    5.9861    0.0000 O   0  0
    9.1002    3.7361    0.0000 C   0  0  2  0  0  0
   10.3992    2.9861    0.0000 N   0  0
    7.8011    2.9861    0.0000 C   0  0  1  0  0  0
    7.8012    1.4861    0.0000 O   0  0
    2.6004    2.9949    0.0000 C   0  0  1  0  0  0
    2.5953    1.4950    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
   14.1998    4.1174    0.0000 O   0  0
   14.1998    2.6174    0.0000 S   0  0
   14.1998    1.1174    0.0000 O   0  0
   12.9006    1.8678    0.0000 O   0  0
   15.4991    1.8678    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  6
 15 14  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  6
 18 19  1  0
 17 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  6
 22 24  1  0
 24 15  1  0
 24 25  1  1
 13 26  1  0
 26  7  1  0
 26 27  1  1
  5 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  1  6
 30 32  1  0
 32  3  1  0
 32 33  1  1
 34 35  1  0
 35 36  1  0
 35 37  2  0
 35 38  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23841

> <plate>
PLATE 005

> <well>
H4

> <supplier_cmpd_name>
Kanamycin sulfate

> <ctcr_id>
3389

> <supplier_cmpd_id>
T0793

> <smiles>
NC[C@H]1O[C@H](OC2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O.O[S](O)(=O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Kanamycin A sulfate",SR-05000001660,SR05000001660,25389-94-0,25389940,SPECTRUM1500360,HMS1920H19,HMS2091P09,Pharmakon1600-01500360,Pharmakon160001500360,CCG-40106,CCG40106,NSC757068,NSC-757068,SR-05
000001660-1,SR050000016601,SR-05000001660-3,SR050000016603,SR-05000001660-5,SR050000016605,T0793,1500360,"Kanamycin sulfate","KANAMYCIN A SULFATE"}

> <pdid>
PD009763

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{16667684}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 43 47  0  0  1  0            999 V2000
   -3.9277   -9.7248    0.0000 C   0  0
   -3.9224   -8.2248    0.0000 C   0  0  2  0  0  0
   -2.6208   -7.4793    0.0000 O   0  0
   -2.6155   -5.9793    0.0000 C   0  0  1  0  0  0
   -1.3117   -5.2360    0.0000 O   0  0
   -0.0156   -5.9928    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0  1  0  0  0
    1.2935   -3.7495    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    5.1945    3.0046    0.0000 C   0  0
    6.4923    3.7567    0.0000 O   0  0
    3.8943    3.7525    0.0000 C   0  0
    3.8919    5.2525    0.0000 O   0  0
    2.5964    3.0004    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0  1  0  0  0
    5.1932   -3.0130    0.0000 O   0  0
    3.8864   -5.2585    0.0000 C   0  0  1  0  0  0
    5.1828   -6.0130    0.0000 O   0  0
    2.5847   -6.0040    0.0000 C   0  0  2  0  0  0
    2.5796   -7.5040    0.0000 O   0  0
   -3.9120   -5.2248    0.0000 C   0  0  1  0  0  0
   -3.9068   -3.7248    0.0000 O   0  0
   -5.2137   -5.9703    0.0000 C   0  0  2  0  0  0
   -6.5101   -5.2158    0.0000 O   0  0
   -5.2189   -7.4703    0.0000 C   0  0  1  0  0  0
   -6.5205   -8.2158    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  6
  5  6  1  0
  7  6  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  1
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 14  1  0
 21 22  1  0
 22 11  1  0
 22 23  2  0
 12 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  2  0
 31 24  1  0
  9 32  1  0
 32 33  1  1
 32 34  1  0
 34 35  1  1
 34 36  1  0
 36  7  1  0
 36 37  1  6
  4 38  1  0
 38 39  1  6
 38 40  1  0
 40 41  1  1
 40 42  1  0
 42  2  1  0
 42 43  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23842

> <plate>
PLATE 005

> <well>
H5

> <supplier_cmpd_name>
Rutin

> <ctcr_id>
7806

> <supplier_cmpd_id>
T0795

> <smiles>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(Oc4cc(O)cc(O)c4C3=O)c5ccc(O)c(O)c5)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O

> <pd_targets>
{XDH,NA,ADRA2C,ALB,KDM1A,ACHE,TGR,PRSS1,PRSS2,PRSS3,ADRA2A,AKR1B1,POLB,GAA,MAPK1,EPHX2,ALD,NANH,KDM4E,MAPT,NMUR2,CYP3A4,L3MBTL1,APEX1,RECQL,AMPC,DYRK1A}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Secreted protein","Epigenetic regulator","Other cytosolic protein",Oxidoreductase,Hydrolase,"Family A G protein-coupled receptor",Eraser,Protease,Kinase,"Cytochrome P450",
"Small molecule receptor (family A GPCR)","Lysine demethylase","Serine protease","Protein Kinase","Peptide receptor (family A GPCR)","Cytochrome P450 family 3","Monoamine receptor","Lysine-specific de
methylase","Serine protease PA clan","CMGC protein kinase group","Serine protease SC clan","Jumonji domain-containing","Short peptide receptor (family A GPCR)","Cytochrome P450 family 3A","Adrenergic 
receptor","Serine protease S1A subfamily","CMGC protein kinase MAPK family","Serine protease S33 family","Neuromedin U receptor","Cytochrome P450 3A4","CMGC protein kinase ERK1",Reader,"Methyl-lysine/
arginine binding protein","MBT domain","CMGC protein kinase DYRK family","CMGC protein kinase Dyrk1 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"1.-.-.- Oxidoreductases","G protein-coupled receptors","Chromatin modifying enzymes","Acetylcholine turnover","3.2.1.- Glycosidases","Kinases (EC 2.7.x.x)",Hydrolases,"Cytochrome P
450",Adrenoceptors,"1.14.11.- Histone demethylases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Neuromedin U receptors","CYP3 family","Mitogen-activated protein kinases (MAP kinases)","ERK subfam
ily","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Dyrk1 subfamily"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","DNA Repair",Disease,"Immune System","Neuronal System","Metabolism of nucleotides","Signaling by GPCR","Metabolism of lipids","Intracellular signaling by second messe
ngers","Base Excision Repair","Diseases of metabolism","Innate Immune System","Transmission across Chemical Synapses","Nucleobase catabolism","GPCR ligand binding","Metabolism of steroids","PIP3 activ
ates AKT signaling","Phospholipid metabolism","Resolution of Abasic Sites (AP sites)","Diseases of carbohydrate metabolism","Toll-like Receptor Cascades","Biosynthesis of specialized proresolving medi
ators (SPMs)","Neurotransmitter receptors and postsynaptic signal transmission","Purine catabolism","Class A/1 (Rhodopsin-like receptors)","Bile acid and bile salt metabolism","PTEN Regulation","Glyce
rophospholipid biosynthesis","Metabolism of steroid hormones","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Glycogen storage diseases","Toll Like Receptor 5 (TLR5) Ca
scade","Biosynthesis of DHA-derived SPMs","Activation of NMDA receptors and postsynaptic events","Amine ligand-binding receptors","Recycling of bile acids and salts","Regulation of PTEN gene transcrip
tion","Synthesis of PC","Pregnenolone biosynthesis","PCNA-Dependent Long Patch Base Excision Repair","Glycogen storage disease type II (GAA)","MyD88 cascade initiated on plasma membrane","Biosynthesis
 of maresins","Post NMDA receptor activation events","Peptide ligand-binding receptors",Adrenoceptors,"MAP kinase activation","Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-like SP
Ms","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated","Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway"
,"Transcriptional Regulation by TP53","Regulation of TP53 Activity","Regulation of TP53 Activity through Methylation","Cell Cycle",Mitotic,"Mitotic G1 phase and G1/S transition","G0 and Early G1"}

> <broad_targets>
{AKR1C3}

> <broad_moa>
{antioxidant,"capillary stabilizing agent","nitric oxide scavenger"}

> <synonyms>
{SW2192401,"SW219240 1",BRD-K22924152-001-01-4,BRDK22924152001014,"BRD K22924152 001 01 4",S2350,Rutin}

> <pdid>
PD001996

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{129009988}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 23 23  0  0  0  0            999 V2000
    2.5855    3.0016    0.0000 O   0  0
    2.5912    1.5016    0.0000 C   0  0
    3.8933    0.7554    0.0000 C   0  0
    5.1897    1.5099    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3032    3.7490    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 O   0  0
    6.4990   -0.7409    0.0000 C   0  0
    6.4964    0.7591    0.0000 O   0  0
    7.8003   -1.4887    0.0000 C   0  0
    9.0983   -0.7368    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16  7  1  0
 16 17  1  0
  5 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23843

> <plate>
PLATE 005

> <well>
H6

> <supplier_cmpd_name>
Lactulose

> <ctcr_id>
2689

> <supplier_cmpd_id>
T0799

> <smiles>
OCC(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)C(=O)CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{FT-0619326,FT0619326,FT-0628139,FT0628139,S1511,Lactulose}

> <pdid>
PD012024

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{3278275}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -2.5980   -6.0000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -6.0000    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2991   -3.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15  9  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18  2  1  0
 18  6  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23844

> <plate>
PLATE 005

> <well>
H7

> <supplier_cmpd_name>
Antrapurol

> <ctcr_id>
176

> <supplier_cmpd_id>
T0800

> <smiles>
Oc1cccc2C(=O)c3cccc(O)c3C(=O)c12

> <pd_targets>
{FFP,MAPT,KMT2A,MEN1,HSD17B10,MAPK1,HTT,ALDH1A1,RORC,HPGD,ALOX15,LMNA,TSHR,RXRA}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Epigenetic regulator",Transferase,Reader,Bromodomain,"Unclassified protein","Transcription factor","Other nuclear protein","Membrane receptor",Oxidoreductase,Kinase,
"Nuclear receptor","Family A G protein-coupled receptor","Protein Kinase","Nuclear hormone receptor subfamily 1","Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 2","CMGC protein
 kinase group","Nuclear hormone receptor subfamily 1 group F","Glycohormone receptor","Nuclear hormone receptor subfamily 2 group B","CMGC protein kinase MAPK family","Nuclear hormone receptor subfami
ly 1 group F member 3","Nuclear hormone receptor subfamily 2 group B member 1","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Nuclear hormone receptors","Eicosanoid turnover","G protein-coupled receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","1F. Retinoic acid-related orp
hans","Prostaglandin synthases",Lipoxygenases,"Glycoprotein hormone receptors","2B. Retinoid X receptors","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Neuronal System","Transmission across Chemical Synapses","Neurotransmitter receptors and postsynaptic signal transmission","Activation of NMDA receptors and postsynaptic events","Post NMDA receptor 
activation events","Activation of AMPK downstream of NMDARs",Metabolism,"Immune System","Gene expression (Transcription)","Cell Cycle",Disease,"Metabolism of amino acids and derivatives","Innate Immun
e System","RNA Polymerase II Transcription","Biological oxidations","Metabolism of lipids",Mitotic,"Infectious disease","Branched-chain amino acid catabolism","Toll-like Receptor Cascades","Generic Tr
anscription Pathway","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","Leishmania infection","Metabolism of steroids","Toll Like Recepto
r 5 (TLR5) Cascade","Transcriptional Regulation by MECP2","Ethanol oxidation","Transcriptional regulation by RUNX3","Biosynthesis of DHA-derived SPMs","Biosynthesis of DPA-derived SPMs","Mitotic Metap
hase and Anaphase","Leishmania parasite growth and survival","Bile acid and bile salt metabolism","MyD88 cascade initiated on plasma membrane","Regulation of MECP2 expression and activity","RUNX3 Regu
lates Immune Response and Cell Migration","Biosynthesis of D-series resolvins","Biosynthesis of DPAn-3 SPMs","Mitotic Anaphase","Anti-inflammatory response favouring Leishmania parasite infection","Sy
nthesis of bile acids and bile salts","MAP kinase activation","Biosynthesis of DPAn-3-derived protectins and resolvins","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines
 production","Synthesis of bile acids and bile salts via 27-hydroxycholesterol","MAPK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclear Envelope (NE) Reformation","ERK/MAPK targe
ts","ERKs are inactivated"}

> <broad_targets>
{}

> <broad_moa>
{laxative}

> <synonyms>
{danthron,"1,8-Dihydroxyanthraquinone","1,8Dihydroxyanthraquinone",117-10-2,117102,Chrysazin,Dantron,Antrapurol,Dorbane,Istizin,Laxanthreen,Diaquone,Laxanorm,Altan,"1,8-Dihydroxyanthracene-9,10-dione"
,"1,8Dihydroxyanthracene9,10dione",Laxipurin,Zwitsalax,Danivac,Dionone,Duolax,Laxipur,9,10-Anthracenedione,10Anthracenedione,1,8-dih,8dih,T0800,NSC7210,211468,"NSC 7210",DANTHRON,LTAN}

> <pdid>
PD000118

> <targets>
{AMPK,Autophagy,Bacterial,Virus Protease}

> <classes>
{cathartic,Anti-infection,Autophagy,Epigenetics,PI3K/Akt/mTOR}

> <pubchem_cids>
{2950}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

122132  0  0  1  0            999 V2000
   -1.1502   -3.7659    0.0000 O   0  0
    0.1404   -3.0015    0.0000 C   0  0
    0.1238   -1.5016    0.0000 C   0  0
    1.4144   -0.7372    0.0000 C   0  0
    2.7217   -1.4728    0.0000 C   0  0
    2.7383   -2.9727    0.0000 C   0  0
    4.0456   -3.7082    0.0000 O   0  0
    1.4477   -3.7371    0.0000 C   0  0
    1.4643   -5.2370    0.0000 O   0  0
    1.4009    0.7635    0.0000 C   0  0
    0.0949    1.5014    0.0000 O   0  0
    2.6933    1.5265    0.0000 O   0  0
    2.6798    3.0272    0.0000 C   0  0
    1.3725    3.7629    0.0000 C   0  0
    1.3559    5.2628    0.0000 C   0  0
    2.6465    6.0271    0.0000 C   0  0
    3.9538    5.2916    0.0000 C   0  0
    5.2445    6.0559    0.0000 O   0  0
    3.9704    3.7916    0.0000 C   0  0
    5.2777    3.0561    0.0000 O   0  0
    0.0494    6.0015    0.0000 C   0  0
   -1.2426    5.2394    0.0000 O   0  0
    0.0350    7.5023    0.0000 O   0  0
   -1.2715    8.2409    0.0000 C   0  0
   -1.2860    9.7417    0.0000 C   0  0  1  0  0  0
    0.0074   10.5016    0.0000 O   0  0
   -0.0040   12.0016    0.0000 C   0  0  2  0  0  0
    1.2915   12.7592    0.0000 O   0  0
    2.5959   12.0169    0.0000 C   0  0
    2.6047   10.5169    0.0000 O   0  0
    3.8915   12.7745    0.0000 C   0  0
    3.8863   14.2745    0.0000 C   0  0
    5.1827   15.0291    0.0000 C   0  0
    5.1774   16.5290    0.0000 O   0  0
    6.4843   14.2836    0.0000 C   0  0
    7.7807   15.0382    0.0000 O   0  0
    6.4896   12.7836    0.0000 C   0  0
    7.7905   12.0351    0.0000 O   0  0
    7.7936   10.5343    0.0000 C   0  0
    6.4959    9.7820    0.0000 O   0  0
    9.0945    9.7858    0.0000 C   0  0
    9.0998    8.2857    0.0000 C   0  0
   10.4014    7.5403    0.0000 C   0  0
   10.4067    6.0403    0.0000 O   0  0
   11.6978    8.2948    0.0000 C   0  0
   12.9995    7.5494    0.0000 O   0  0
   11.6926    9.7948    0.0000 C   0  0
   12.9890   10.5493    0.0000 O   0  0
   10.3910   10.5403    0.0000 C   0  0
    5.1932   12.0291    0.0000 C   0  0
   -1.3087   12.7417    0.0000 C   0  0  2  0  0  0
   -1.3171   14.2425    0.0000 O   0  0
   -0.0220   15.0009    0.0000 C   0  0
    1.2814   14.2586    0.0000 O   0  0
   -0.0303   16.5017    0.0000 C   0  0
   -1.3320   17.2473    0.0000 C   0  0
   -1.3372   18.7473    0.0000 C   0  0
   -2.6389   19.4927    0.0000 O   0  0
   -0.0408   19.5018    0.0000 C   0  0
   -0.0461   21.0018    0.0000 O   0  0
    1.2608   18.7564    0.0000 C   0  0
    2.5595   19.5087    0.0000 O   0  0
    3.8608   18.7610    0.0000 C   0  0
    3.8635   17.2610    0.0000 O   0  0
    5.1595   19.5133    0.0000 C   0  0
    6.4612   18.7679    0.0000 C   0  0
    7.7576   19.5224    0.0000 C   0  0
    9.0593   18.7770    0.0000 O   0  0
    7.7524   21.0224    0.0000 C   0  0
    9.0488   21.7770    0.0000 O   0  0
    6.4507   21.7679    0.0000 C   0  0
    6.4455   23.2679    0.0000 O   0  0
    5.1543   21.0134    0.0000 C   0  0
    1.2661   17.2564    0.0000 C   0  0
   -2.6020   11.9818    0.0000 C   0  0  1  0  0  0
   -3.9060   12.7250    0.0000 O   0  0
   -3.9152   14.2258    0.0000 C   0  0
   -2.6206   14.9834    0.0000 O   0  0
   -5.2191   14.9690    0.0000 C   0  0
   -6.5156   14.2145    0.0000 C   0  0
   -7.8173   14.9600    0.0000 C   0  0
   -9.1137   14.2054    0.0000 O   0  0
   -7.8225   16.4600    0.0000 C   0  0
   -9.1242   17.2054    0.0000 O   0  0
   -6.5261   17.2145    0.0000 C   0  0
   -6.5283   18.7154    0.0000 O   0  0
   -5.2301   19.4685    0.0000 C   0  0
   -3.9298   18.7208    0.0000 O   0  0
   -5.2323   20.9693    0.0000 C   0  0
   -3.9359   21.7239    0.0000 C   0  0
   -3.9411   23.2239    0.0000 C   0  0
   -2.6447   23.9784    0.0000 O   0  0
   -5.2428   23.9694    0.0000 C   0  0
   -5.2480   25.4694    0.0000 O   0  0
   -6.5392   23.2148    0.0000 C   0  0
   -7.8408   23.9603    0.0000 O   0  0
   -6.5340   21.7149    0.0000 C   0  0
   -5.2245   16.4691    0.0000 C   0  0
   -2.5906   10.4819    0.0000 C   0  0  2  0  0  0
   -3.8862    9.7243    0.0000 O   0  0
   -5.1906   10.4667    0.0000 C   0  0
   -5.1993   11.9667    0.0000 O   0  0
   -6.4862    9.7092    0.0000 C   0  0
   -7.7909   10.4493    0.0000 C   0  0
   -9.0843    9.6895    0.0000 C   0  0
  -10.3889   10.4297    0.0000 O   0  0
   -9.0729    8.1895    0.0000 C   0  0
  -10.3663    7.4298    0.0000 O   0  0
   -7.7683    7.4494    0.0000 C   0  0
   -7.7539    5.9486    0.0000 O   0  0
   -6.4474    5.2099    0.0000 C   0  0
   -5.1554    5.9719    0.0000 O   0  0
   -6.4330    3.7091    0.0000 C   0  0
   -5.1284    2.9689    0.0000 C   0  0
   -5.1170    1.4689    0.0000 C   0  0
   -3.8123    0.7288    0.0000 O   0  0
   -6.4103    0.7091    0.0000 C   0  0
   -6.3990   -0.7908    0.0000 O   0  0
   -7.7150    1.4493    0.0000 C   0  0
   -9.0083    0.6894    0.0000 O   0  0
   -7.7264    2.9492    0.0000 C   0  0
   -6.4749    8.2091    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  2  1  0
  8  9  1  0
  4 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 13  1  0
 19 20  1  0
 15 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 25 24  1  6
 25 26  1  0
 26 27  1  0
 27 28  1  1
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  2  0
 49 41  1  0
 37 50  2  0
 50 31  1  0
 27 51  1  0
 51 52  1  1
 52 53  1  0
 53 54  2  0
 53 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 57 59  2  0
 59 60  1  0
 59 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 63 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  1  0
 67 69  2  0
 69 70  1  0
 69 71  1  0
 71 72  1  0
 71 73  2  0
 73 65  1  0
 61 74  2  0
 74 55  1  0
 51 75  1  0
 75 76  1  6
 76 77  1  0
 77 78  2  0
 77 79  1  0
 79 80  2  0
 80 81  1  0
 81 82  1  0
 81 83  2  0
 83 84  1  0
 83 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  2  0
 87 89  1  0
 89 90  2  0
 90 91  1  0
 91 92  1  0
 91 93  2  0
 93 94  1  0
 93 95  1  0
 95 96  1  0
 95 97  2  0
 97 89  1  0
 85 98  2  0
 98 79  1  0
 75 99  1  0
 99 25  1  0
 99100  1  1
100101  1  0
101102  2  0
101103  1  0
103104  2  0
104105  1  0
105106  1  0
105107  2  0
107108  1  0
107109  1  0
109110  1  0
110111  1  0
111112  2  0
111113  1  0
113114  2  0
114115  1  0
115116  1  0
115117  2  0
117118  1  0
117119  1  0
119120  1  0
119121  2  0
121113  1  0
109122  2  0
122103  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23845

> <plate>
PLATE 005

> <well>
H8

> <supplier_cmpd_name>
Tannic acid

> <ctcr_id>
3740

> <supplier_cmpd_id>
T0801

> <smiles>
Oc1cc(cc(O)c1O)C(=O)Oc2cc(cc(O)c2O)C(=O)OC[C@H]3O[C@H](OC(=O)c4cc(O)c(O)c(OC(=O)c5cc(O)c(O)c(O)c5)c4)[C@H](OC(=O)c6cc(O)c(O)c(OC(=O)c7cc(O)c(O)c(O)c7)c6)[C@@H](OC(=O)c8cc(O)c(O)c(OC(=O)c9cc(O)c(O)c(O)
c9)c8)[C@@H]3OC(=O)c%10cc(O)c(O)c(OC(=O)c%11cc(O)c(O)c(O)c%11)c%10

> <pd_targets>
{DLAT,CA1,TST,GROES,GROL,HSPD1,HSPE1,AKR1B1,CA6,HMGCR,L3MBTL1,LTC4S,ALOX15,MAPK14,CA2,TGR,AMPC,MAPK1,MAPK3,USP2,CYP1A2,FYN,TBXAS1,SLCO1B1,CYP2C9,SLCO1B3,LCK,PDE5A,ANO1}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Other cytosolic protein","Epigenetic regulator",Transporter,"Ion channel",Lyase,Transferase,Oxidoreductase,Reader,Kinase,Hydrolase,Protease,"Cytochrome P450","Electroch
emical transporter",Phosphodiesterase,"Other ion channel","Methyl-lysine/arginine binding protein","Protein Kinase","Cysteine protease","Cytochrome P450 family 1","Cytochrome P450 family 5","SLC super
family of solute carriers","Cytochrome P450 family 2","Phosphodiesterase 5","Chloride channel","MBT domain","CMGC protein kinase group","Cysteine protease CA clan","Cytochrome P450 family 1A","TK prot
ein kinase group","Cytochrome P450 family 5A","SLC21/SLCO family of organic anion transporting polypeptides","Cytochrome P450 family 2C","Phosphodiesterase 5A","Calcium-activated chloride channel","CM
GC protein kinase MAPK family","Cysteine protease C19 family","Cytochrome P450 1A1","Tyrosine protein kinase Src family","Cytochrome P450 5A1","Cytochrome P450 2C9","CMGC protein kinase p38 subfamily"
,"CMGC protein kinase ERK1","Tyrosine protein kinase SrcA"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Ion channels","Carbonic anhydrases","1.-.-.- Oxidoreductases","Lanosterol biosynthesis pathway","Eicosanoid turnover","Kinases (EC 2.7.x.x)","Peptidases and proteinase
s","Cytochrome P450","Catalytic receptors","SLC superfamily of solute carriers","Cyclic nucleotide turnover/signalling","Other ion channels","Leukotriene and lipoxin metabolism",Lipoxygenases,"CMGC: C
ontaining CDK",MAPK,GSK3,"CLK families","CA: Cysteine (C) Peptidases","CYP1 family","Receptor kinases",CYP5,"CYP7 and CYP8 families","SLCO family of organic anion transporting polypeptides","CYP2 fami
ly: drug metabolising subset",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)","Chloride channels","Mitogen-activated protein kinases (MAP kinases)","C19: Ubiquitin-specific protease","TK: Tyrosine
 kinase","Calcium activated chloride channel","p38 subfamily","ERK subfamily","Non-receptor tyrosine kinases (nRTKs)","Src family"}

> <pathway_reactome>
{Disease,"Immune System",Metabolism,"Gene expression (Transcription)","Transport of small molecules",Hemostasis,"Infectious disease","Cytokine Signaling in Immune system","Metabolism of amino acids an
d derivatives","Metabolism of lipids","Reversible hydration of carbon dioxide","RNA Polymerase II Transcription","Innate Immune System","O2/CO2 exchange in erythrocytes","Biological oxidations","Plate
let homeostasis","Ion channel transport","Infection with Mycobacterium tuberculosis","Signaling by Interleukins","Sulfur amino acid metabolism","Metabolism of steroids","Generic Transcription Pathway"
,"Biosynthesis of specialized proresolving mediators (SPMs)","Toll-like Receptor Cascades","Erythrocytes take up carbon dioxide and release oxygen","Phase I - Functionalization of compounds","HIV Infe
ction","Nitric oxide stimulates guanylate cyclase","Stimuli-sensing channels","Latent infection - Other responses of Mtb to phagocytosis","Interleukin-12 family signaling","Degradation of cysteine and
 homocysteine","Metabolism of steroid hormones","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Transcriptional Regulation by TP53","Biosynthesis of DHA-derived SPMs","Biosynthesis of DPA-d
erived SPMs","Toll Like Receptor 5 (TLR5) Cascade","Cytochrome P450 - arranged by substrate type","Host Interactions of HIV factors","Bile acid and bile salt metabolism","cGMP effects","Cell redox hom
eostasis","Interleukin-12 signaling","Sulfide oxidation to sulfate","Pregnenolone biosynthesis","Activation of gene expression by SREBF (SREBP)","Regulation of TP53 Activity","Biosynthesis of DHA-deri
ved sulfido conjugates","Biosynthesis of DPAn-3 SPMs","MyD88 cascade initiated on plasma membrane",Xenobiotics,"The role of Nef in HIV-1 replication and disease pathogenesis",Eicosanoids,"Recycling of
 bile acids and salts","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","Regulation of TP53 Activity through Methylation","Biosynthesis of maresin conjugates in tis
sue regeneration (MCTR)","Biosynthesis of DPAn-3-derived protectins and resolvins","MAP kinase activation","Regulation of TP53 Expression and Degradation","Aromatic amines can be N-hydroxylated or N-d
ealkylated by CYP1A2","Nef and signal transduction","CYP2E1 reactions","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","MAPK targets/ Nuclear events me
diated by MAP kinases","Regulation of TP53 Degradation","Nef Mediated CD4 Down-regulation","Activation of the AP-1 family of transcription factors","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{ANO1}

> <broad_moa>
{"PARG inhibitor"}

> <synonyms>
{KBioGR_001056,KBioGR001056,KBioGR-001056,"KBioGR 001056",Spectrum3_001616,Spectrum3001616,Spectrum3-001616,"Spectrum3 001616",Spectrum4_000588,Spectrum4000588,Spectrum4-000588,"Spectrum4 000588",Spec
trum5_001292,Spectrum5001292,Spectrum5-001292,"Spectrum5 001292","TANNIC ACID",Glycerite,1401-55-4,1401554,SR-05000001967,SR05000001967,Spectrum_001585,Spectrum001585,Spectrum-001585,"Spectrum 001585"
,SpecPlus_000817,SpecPlus000817,SpecPlus-000817,"SpecPlus 000817",Spectrum2_000543,Spectrum2000543,Spectrum2-000543,"Spectrum2 000543",KBioSS_002065,KBioSS002065,KBioSS-002065,"KBioSS 002065",DivK1c_0
06913,DivK1c006913,DivK1c-006913,"DivK1c 006913",SPECTRUM1504105,SPBio_000585,SPBio000585,SPBio-000585,"SPBio 000585",CHEMBL3039201,SCHEMBL,T0801,1504105,"Tannic acid"}

> <pdid>
PD001283

> <targets>
{Potassium Channel}

> <classes>
{nonspecific enzyme/receptor blocker,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{16134267}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 17 16  0  0  1  0            999 V2000
   10.9509   -1.0370    0.0000 Cl  0  5
    1.0161   -3.6157    0.0000 C   0  0
    1.6281   -2.2462    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
    1.2135    0.3943    0.0000 C   0  0  2  0  0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 O   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6317   -2.2458    0.0000 O   0  0
    2.6394    0.8543    0.0000 C   0  0
    3.7533   -0.1515    0.0000 C   0  0
    3.5751   -1.6281    0.0000 C   0  0
    4.9433   -2.2430    0.0000 N   0  0
    5.9509   -1.1317    0.0000 C   0  0
    5.2054    0.1699    0.0000 N   0  0
    5.8121    1.5417    0.0000 C   0  0
    8.4509   -1.0370    0.0000 H   0  3
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  8  9  2  0
  5 10  1  6
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  1  0
 15 16  1  0
M  CHG  2   1  -1  17   1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23846

> <plate>
PLATE 005

> <well>
H9

> <supplier_cmpd_name>
(+)-Pilocarpine hydrochloride

> <ctcr_id>
1532

> <supplier_cmpd_id>
T0804

> <smiles>
[Cl-].CC[C@H]1[C@H](COC1=O)Cc2cncn2C.[H+]

> <pd_targets>
{CHRM1,CHRM2,CHRM3,CHRM4,CHRM5,CYP3A4,LMNA,PMP22,MAPT,KDM4E,BLM,MACHR-A,CYP2A13,CYP2A6,CYP2C9}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Acetylcholine receptor",Enzyme,"Other nuclear protein","Unclassified protein"
,"Other cytosolic protein","Epigenetic regulator","Cytochrome P450",Eraser,"Cytochrome P450 family 3","Lysine demethylase","Cytochrome P450 family 2","Cytochrome P450 family 3A","Jumonji domain-contai
ning","Cytochrome P450 family 2A","Cytochrome P450 3A4","Cytochrome P450 2A6","Cytochrome P450 family 2C","Cytochrome P450 2C9"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Acetylcholine receptors (muscarinic)",Enzymes,"Cytochrome P450","Chromatin modifying enzymes","CYP3 family","1.14.11.- Histone demethylases","CYP2 family: dru
g metabolising subset"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Amine ligand-binding receptors","Muscarinic acetylcholine receptors",Metabolism,"Cell Cycle","D
evelopmental Biology","Neuronal System","DNA Repair","Metabolism of lipids",Mitotic,"Nervous system development","Transmission across Chemical Synapses","DNA Double-Strand Break Repair","Biological ox
idations","Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Neurotransmitter receptors and postsynaptic signal tra
nsmission","Homology Directed Repair","Phase I - Functionalization of compounds","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic even
ts","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Cytochrome P450 - arranged by substrate type","Biosynthesis of maresins","Mitotic Anaphase","Post NMDA receptor activ
ation events","HDR through Homologous Recombination (HRR)",Xenobiotics,"Biosynthesis of maresin-like SPMs","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Homologous DNA 
Pairing and Strand Exchange","CYP2E1 reactions","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{CHRM1,CHRM2,CHRM3,CHRM4,CHRM5}

> <broad_moa>
{"acetylcholine receptor agonist"}

> <synonyms>
{ST023894,"Pilocarpine monohydrochloride",MCULE-3540263793,MCULE3540263793,"MCULE 3540263793","Pilocarpine hydrochloride",54-71-7,54717,"54 71 7","(+)-Pilocarpine hydrochloride","(+)Pilocarpine hydroc
hloride","(+) Pilocarpine hydrochloride","Pilocarpine HCl",Almocarpine,Pilocarpal,Pilocar,Salagen,"Pilocar SMP",Pilomiotin,Pil,T0804,SAM001246962,CPD000059053}

> <pdid>
PD007685

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{24207492,657364,44656245,5909}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 27 26  0  0  1  0            999 V2000
    9.7271    3.0702    0.0000 O   0  0
    7.2271    3.0702    0.0000 O   0  0
    4.7271    3.0702    0.0000 O   0  0
    0.1194   -2.3933    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    2.2393   -0.8534    0.0000 C   0  0
    1.2135    0.3943    0.0000 S   0  0
    0.0000    1.2760    0.0000 C   0  0
   -0.8796    2.4866    0.0000 C   0  0
   -0.6484    3.9634    0.0000 N   0  0
   -1.8159    4.9065    0.0000 C   0  0
   -3.2155    4.3669    0.0000 O   0  0
   -1.5838    6.3893    0.0000 C   0  0
   -0.1842    6.9289    0.0000 N   0  0
   -2.7513    7.3324    0.0000 C   0  0
   -2.5215    8.8147    0.0000 C   0  0
   -3.6902    9.7549    0.0000 C   0  0
   -5.0888    9.2129    0.0000 C   0  0
   -5.3187    7.7306    0.0000 C   0  0
   -4.1500    6.7904    0.0000 C   0  0
   -2.0931    1.6049    0.0000 C   0  0
   -3.5746    1.8395    0.0000 O   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
   -1.6332   -2.2426    0.0000 C   0  0
   -3.1247   -2.0836    0.0000 O   0  0
   -1.0255   -3.6140    0.0000 O   0  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
  9 21  1  0
 21 22  2  0
 21 23  1  0
 23  8  1  0
 23 24  1  0
 24  5  1  0
 24 25  1  6
 25 26  2  0
 25 27  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23847

> <plate>
PLATE 005

> <well>
H10

> <supplier_cmpd_name>
Ampicillin Trihydrate

> <ctcr_id>
7920

> <supplier_cmpd_id>
T0814

> <smiles>
O.O.O.CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2[C@H]1C(=O)O

> <pd_targets>
{LMNA,KDM4E,TSHR,TDP1,RECQL,POLB,TEK,HPGD,AMPC,HSD17B10,ALD,GLA,BLM,CYP3A4,SLC15A2,DACA,DACB,DACC,FTSI,MRCA,MRCB,MRDA,PBP2A,PBP1B,PBP3,PBPA,PENA}

> <pathway_gtopdb>
{"Other nuclear protein","Epigenetic regulator","Membrane receptor",Enzyme,Transporter,"Unclassified protein",Eraser,"Family A G protein-coupled receptor",Hydrolase,Protease,Kinase,Oxidoreductase,"Cyt
ochrome P450","Electrochemical transporter","Lysine demethylase","Peptide receptor (family A GPCR)","Cysteine protease","Protein Kinase","Cytochrome P450 family 3","SLC superfamily of solute carriers"
,"Serine protease","Jumonji domain-containing","Glycohormone receptor","Cysteine protease CA clan","TK protein kinase group","Cytochrome P450 family 3A","SLC15 family of peptide transporters","Serine 
protease SE clan","Cysteine protease C1A family","Tyrosine protein kinase Tie family","Cytochrome P450 3A4","Serine protease S11 family"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Chromatin modifying enzymes","G protein-coupled receptors","Catalytic receptors","Eicosanoid turnover","Cytochrome P450","SLC superfamily of solute carriers","1.14.11.
- Histone demethylases","Glycoprotein hormone receptors","Receptor kinases","Prostaglandin synthases","CYP3 family","SLC15 family of peptide transporters","TK: Tyrosine kinase","Receptor tyrosine kina
ses (RTKs)","Type XII RTKs: TIE family of angiopoietin receptors"}

> <pathway_reactome>
{"Cell Cycle",Disease,"DNA Repair","Signal Transduction",Metabolism,"Transport of small molecules",Mitotic,"Infectious disease","DNA Double-Strand Break Repair","Base Excision Repair","MAPK family sig
naling cascades","Metabolism of lipids","Metabolism of amino acids and derivatives","SLC-mediated transmembrane transport","M Phase","Leishmania infection","Nonhomologous End-Joining (NHEJ)","Resoluti
on of Abasic Sites (AP sites)","MAPK1/MAPK3 signaling","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain amino acid catabolism","Sphingolipid metabolism","Homology Directed R
epair","Transport of inorganic cations/anions and amino acids/oligopeptides","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","Resolution of AP sites via the multiple-nucleot
ide patch replacement pathway","RAF/MAP kinase cascade","Biosynthesis of DHA-derived SPMs","Glycosphingolipid metabolism","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)",
"Proton/oligopeptide cotransporters","Mitotic Anaphase","Anti-inflammatory response favouring Leishmania parasite infection","PCNA-Dependent Long Patch Base Excision Repair","Biosynthesis of D-series 
resolvins","HDR through Homologous Recombination (HRR)","Biosynthesis of maresins","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Homologous DNA Pairing 
and Strand Exchange","Biosynthesis of maresin-like SPMs","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial cell wall synthesis inhibitor"}

> <synonyms>
{W219370,SW219370-1,SW2193701,A16408,S4148,"Ampicillin Trihydrate"}

> <pdid>
PD010040

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{135391157}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8915    3.7585    0.0000 C   0  0
    5.1932    3.0131    0.0000 O   0  0
    3.8863    5.2585    0.0000 C   0  0
    5.1828    6.0130    0.0000 C   0  0
    5.1775    7.5130    0.0000 C   0  0
    3.8759    8.2585    0.0000 C   0  0
    2.5795    7.5040    0.0000 C   0  0
    2.5847    6.0040    0.0000 C   0  0
    1.2883    5.2495    0.0000 O   0  0
    1.2934    3.7495    0.0000 C   0  0
    0.4291    3.2465    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    2.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 14 15  1  0
 15  5  1  0
 15 16  2  0
  3 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25  2  1  0
 25 20  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23848

> <plate>
PLATE 005

> <well>
H11

> <supplier_cmpd_name>
Dicumarol

> <ctcr_id>
4134

> <supplier_cmpd_id>
T0809

> <smiles>
OC1=C(CC2=C(O)c3ccccc3OC2=O)C(=O)Oc4ccccc14

> <pd_targets>
{CYP2C9,NQO1,CYP2C19,CYP1A2,FABI,PCSK7,KMT2A,MEN1,AKR1B1,ALDH1A1,CYP3A4,HISG,TP53,ABCB11,LMNA,TSHR,MAPK1,GPR35,VKORC1,CRYZ}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Transcription factor",Transporter,"Other nuclear protein","Membrane receptor","Cytochrome P450",Oxidoreductase,Protease,Reader,Transferase,"Primary active transporter",
"Family A G protein-coupled receptor",Hydrolase,Kinase,"Cytochrome P450 family 2","Cytochrome P450 family 1","Serine protease",Bromodomain,"Cytochrome P450 family 3","ATP-binding cassette","Peptide re
ceptor (family A GPCR)","Protein Kinase","Small molecule receptor (family A GPCR)","Cytochrome P450 family 2C","Cytochrome P450 family 1A","Serine protease SB clan","Cytochrome P450 family 3A","ABCB s
ubfamily","Glycohormone receptor","CMGC protein kinase group","Carboxylic acid receptor","Cytochrome P450 2C9","Cytochrome P450 2C19","Cytochrome P450 1A1","Serine protease S8B subfamily","Cytochrome 
P450 3A4","CMGC protein kinase MAPK family","Kynurenic acid receptor","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Cytochrome P450","Peptidases and proteinases","1.-.-.- Oxidoreductases","ATP-binding cassette transporter family","G protein-coupled receptors","Kinases (EC 2.7.x.x)",
"CYP2 family: drug metabolising subset","CYP1 family","SB: Serine (S) Peptidases","CYP3 family","ABCB subfamily","Glycoprotein hormone receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Orpha
n and other 7TM receptors","S8: Subtilisin","Mitogen-activated protein kinases (MAP kinases)","Class A Orphans","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Cell Cycle",Disease,"Immune System","Signal Transduction","Biological oxidations","Metabolism of amino acids and derivatives","Metabolism of lipids","Cell Cycle Checkpoints",Mitotic,"Infe
ctious disease","Innate Immune System","Signaling by GPCR","Metabolism of vitamins and cofactors","Phase I - Functionalization of compounds","Metabolism of polyamines","Metabolism of steroids","Biosyn
thesis of specialized proresolving mediators (SPMs)","G1/S DNA Damage Checkpoints","M Phase","Leishmania infection","Toll-like Receptor Cascades","GPCR ligand binding","Metabolism of fat-soluble vitam
ins","Cytochrome P450 - arranged by substrate type","Regulation of ornithine decarboxylase (ODC)","Metabolism of steroid hormones","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","p53-Dependent
 G1/S DNA damage checkpoint","Bile acid and bile salt metabolism","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","Toll Like Receptor 5 (TLR5) Cascade","Class A/1 (Rhodopsin
-like receptors)","Metabolism of vitamin K",Xenobiotics,"Pregnenolone biosynthesis","Biosynthesis of maresins","p53-Dependent G1 DNA Damage Response","Synthesis of bile acids and bile salts","Mitotic 
Anaphase","Anti-inflammatory response favouring Leishmania parasite infection","MyD88 cascade initiated on plasma membrane","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated b
y CYP1A2","Biosynthesis of maresin-like SPMs","Stabilization of p53","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-in
flammatory cytokines production","MAP kinase activation","Autodegradation of the E3 ubiquitin ligase COP1","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by M
AP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CRYZ,NQO1,VKORC1}

> <broad_moa>
{"NADPH inhibitor"}

> <synonyms>
{RESTW78,dicumarol,dicoumarol,66-76-2,66762,Bishydroxycoumarin,dicoumarin,melitoxin,bis-hydroxycoumarin,bishydroxycoumarin,Antitrombosin,Baracoumin,Dicoumal,Dicumarine,Acadyl,Acavyl,Dicuman,Dicumol,Tr
ombosan,Dufalone,Kumoran,Temparin,Cumid,Cuma,"Dicumaol R",3,3'-Methylenebis(4,3'Methylenebis(4,T0809,1500239,Prestw-785,Dicumarol,DICUMAROL}

> <pdid>
PD002380

> <targets>
{PDHK}

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

> <pubchem_cids>
{54676038}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 21 23  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0008    0.0000 C   0  0
    1.2979   -3.7529    0.0000 C   0  0
    1.2955   -5.2529    0.0000 C   0  0
   -0.0047   -6.0009    0.0000 C   0  0
   -0.0071   -7.5009    0.0000 O   0  0
   -1.3026   -5.2488    0.0000 C   0  0
   -2.6028   -5.9967    0.0000 O   0  0
   -1.3002   -3.7488    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11  4  1  0
 11 12  1  0
 12 13  1  0
 13  2  1  0
 13 14  1  1
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 21 14  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23849

> <plate>
PLATE 006

> <well>
A2

> <supplier_cmpd_name>
Cianidanol

> <ctcr_id>
808

> <supplier_cmpd_id>
T0822

> <smiles>
O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3ccc(O)c(O)c3

> <pd_targets>
{NOS3,NFKB1,PTGS1,TSHR,GAA,ALPG,ALPI,HSD17B10,KDM4E,TGR,CYP3A4,ALPL,RAD52,POLB,DNAB,RECA,SMN1,MAPT,RECQL,NPSR1,PTGS2,PMP22,APEX1,F2,ALDH1A1,BLM,DHODH,MGAM,MGAM2,SI,CA3,CA5A,KMT2A,MEN1,MAPK1,CA13,CA14,
FFP,ALOX15,CA2,CA5B,CA9,CA12,TDP1,CA1,CA7,CA15,CA4,CA6,ALD,HPGD}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Membrane receptor","Epigenetic regulator","Other nuclear protein",Oxidoreductase,"Family A G protein-coupled receptor",Hydrolase,Phosphatase,Eraser,"Cytochrome P450"
,"Peptide receptor (family A GPCR)","Lysine demethylase","Cytochrome P450 family 3","Glycohormone receptor","Jumonji domain-containing","Cytochrome P450 family 3A","Cytochrome P450 3A4","Unclassified 
protein",Reader,Protease,"Methyl-lysine/arginine binding protein","Serine protease","Tudor domain","Short peptide receptor (family A GPCR)","Serine protease PA clan","Neuropeptide receptor","Serine pr
otease S1A subfamily",Lyase,Kinase,Transferase,Bromodomain,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase MAPK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"L-Arginine turnover","Eicosanoid turnover","G protein-coupled receptors","3.2.1.- Glycosidases","Chromatin modifying enzymes","Cytochrome P450","Nitric oxide synthases",Cyclooxygen
ase,"Glycoprotein hormone receptors","1.14.11.- Histone demethylases","CYP3 family","Peptidases and proteinases","Neuropeptide S receptor","PA: Serine (S) Peptidases","S1: Chymotrypsin","Carbonic anhy
drases","Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families",Lipoxygenases,"Prostaglandin synthases","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Signal Transduction","Immune System",Metabolism,Disease,"Metabolism of proteins","DNA Repair","Signaling by Receptor Tyrosine Kinases","Cytokine Signaling in Immune system","Metabolism of lipids","I
nfectious disease","Diseases of metabolism","Post-translational protein modification","Metabolism of amino acids and derivatives","DNA Double-Strand Break Repair","Base Excision Repair","Signaling by 
VEGF","Signaling by Interleukins","Fatty acid metabolism","Leishmania infection","Diseases of carbohydrate metabolism","Post-translational modification: synthesis of GPI-anchored proteins","Phospholip
id metabolism","Branched-chain amino acid catabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Homology Directed Repair","Resolution of Abasic Sites (AP sites)","VEGFA-VEGFR2 Pathw
ay","Interleukin-1 family signaling","Arachidonic acid metabolism","Leishmania parasite growth and survival","Glycogen storage diseases","Glycerophospholipid biosynthesis","Biosynthesis of DHA-derived
 SPMs","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","VEGFR2 mediated vascular permeabili
ty","Interleukin-1 signaling","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Anti-inflammatory response favouring Leishmania parasite infection","Glycogen storage disease type II (GAA)","Sy
nthesis of PA","Biosynthesis of maresins","HDR through Single Strand Annealing (SSA)","PCNA-Dependent Long Patch Base Excision Repair","MAP3K8 (TPL2)-dependent MAPK1/3 activation","ADORA2B mediated an
ti-inflammatory cytokines production","Biosynthesis of maresin-like SPMs","Metabolism of RNA","Neuronal System","Developmental Biology","Metabolism of non-coding RNA","Transmission across Chemical Syn
apses","Nervous system development","Diseases of hemostasis","Biological oxidations","snRNP Assembly","Neurotransmitter receptors and postsynaptic signal transmission","EGR2 and SOX10-mediated initiat
ion of Schwann cell myelination","Defects of contact activation system (CAS) and kallikrein/kinin system (KKS)","Phase I - Functionalization of compounds","Activation of NMDA receptors and postsynapti
c events","Biosynthesis of DPA-derived SPMs","Defective factor VIII causes hemophilia A","Ethanol oxidation","Post NMDA receptor activation events","Biosynthesis of DPAn-3 SPMs","Defective F8 cleavage
 by thrombin","HDR through Homologous Recombination (HRR)","Activation of AMPK downstream of NMDARs","Homologous DNA Pairing and Strand Exchange","Presynaptic phase of homologous DNA pairing and stran
d exchange","Transport of small molecules","Cellular responses to external stimuli","Reversible hydration of carbon dioxide","Innate Immune System","O2/CO2 exchange in erythrocytes","Cellular response
s to stress","Toll-like Receptor Cascades","Erythrocytes take up carbon dioxide and release oxygen","Cellular response to hypoxia","Nonhomologous End-Joining (NHEJ)","Toll Like Receptor 5 (TLR5) Casca
de","Regulation of gene expression by Hypoxia-inducible Factor","Interleukin-12 family signaling","MyD88 cascade initiated on plasma membrane","Interleukin-12 signaling","Biosynthesis of D-series reso
lvins","MAP kinase activation","Biosynthesis of DPAn-3-derived protectins and resolvins","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","MAPK targets/ Nuclear eve
nts mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{PTGS1}

> <broad_moa>
{"fatty acid synthase inhibitor"}

> <synonyms>
{(+)-catechin,(+)catechin,Cianidanol,154-23-4,154234,CATECHIN,"Catechuic acid",Cyanidanol,D-Catechin,DCatechin,"Catechinic acid",Catergen,Cianidol,(+)-Cyanidanol,(+)Cyanidanol,(+)-Catechol,(+)Catechol
,Biocatechin,(+)-Cyanidan-3-ol,(+)Cyanidan3ol,"(+)-Catechin Hydrate","(+)Catechin Hydrate",D-(+)-Catechin,D(+)Catechin,Dexcyanidanol,D-Catechol,DCatechol,Catec,T0822,T2778,T2856,210205,Epicatechin,CIA
NIDANOL}

> <pdid>
PD002152

> <targets>
{Apoptosis,COX,Endogenous Metabolite,Influenza Virus}

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

> <pubchem_cids>
{9064}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 59 62  0  0  0  0            999 V2000
    0.2226    2.7400    0.0000 C   0  0
   -0.2925    1.3312    0.0000 O   0  0
    0.6699    0.1795    0.0000 C   0  0
    0.1568   -1.2300    0.0000 C   0  0
   -1.3203   -1.4907    0.0000 O   0  0
    1.1219   -2.3794    0.0000 C   0  0
    2.6000   -2.1193    0.0000 C   0  0
    3.1131   -0.7097    0.0000 O   0  0
    3.5651   -3.2686    0.0000 O   0  0
    5.0432   -3.0085    0.0000 C   0  0
    5.5563   -1.5990    0.0000 C   0  0
    6.0083   -4.1579    0.0000 C   0  0
    7.4864   -3.8978    0.0000 C   0  0
    7.9995   -2.4882    0.0000 C   0  0
    7.0344   -1.3388    0.0000 C   0  0
    7.5474    0.0707    0.0000 C   0  0
    6.5823    1.2201    0.0000 C   0  0
    7.0985    2.6294    0.0000 O   0  0
    8.5769    2.8879    0.0000 C   0  0
    9.0949    4.2956    0.0000 C   0  0
   10.5730    4.5510    0.0000 C   0  0
   11.5332    3.3986    0.0000 C   0  0
   11.0153    1.9909    0.0000 C   0  0
   11.9755    0.8385    0.0000 C   0  0
    9.5372    1.7355    0.0000 O   0  0
   13.0116    3.6572    0.0000 N   0  0
   13.5275    5.0656    0.0000 C   0  0
   13.9738    2.5064    0.0000 C   0  0
    5.1042    0.9600    0.0000 C   0  0
    4.5912   -0.4496    0.0000 C   0  0
    4.1391    2.1094    0.0000 C   0  0
    2.6610    1.8492    0.0000 C   0  0
    1.6987    3.0009    0.0000 C   0  0
    2.2140    4.4105    0.0000 C   0  0
    1.2522    5.5615    0.0000 O   0  0
    2.1480    0.4397    0.0000 C   0  0
    1.6317   -0.9696    0.0000 O   0  0
    0.1533   -1.2281    0.0000 C   0  0
   -1.1432   -0.4736    0.0000 O   0  0
   -2.4448   -1.2191    0.0000 C   0  0
   -3.7412   -0.4646    0.0000 C   0  0
   -2.4500   -2.7191    0.0000 C   0  0
   -3.9284   -2.9776    0.0000 O   0  0
   -4.8922   -1.8272    0.0000 C   0  0
   -6.3702   -2.0834    0.0000 C   0  0
   -7.3312   -0.9316    0.0000 C   0  0
   -8.2647    0.2425    0.0000 C   0  0
   -7.8149   -2.3515    0.0000 O   0  0
   -6.8142    0.4765    0.0000 C   0  0
   -7.7751    1.6282    0.0000 O   0  0
   -5.3362    0.7328    0.0000 C   0  0
   -4.8192    2.1409    0.0000 C   0  0
   -4.3753   -0.4190    0.0000 O   0  0
   -1.1536   -3.4736    0.0000 C   0  0
    0.1481   -2.7281    0.0000 C   0  0
    1.4445   -3.4826    0.0000 O   0  0
   -1.1557   -4.9744    0.0000 N   0  0
    0.1418   -5.7271    0.0000 C   0  0
   -2.4560   -5.7222    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 19  1  0
 22 26  1  0
 26 27  1  0
 26 28  1  0
 17 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 32 36  1  0
 36  3  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 46 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51 53  1  0
 53 44  1  0
 42 54  1  0
 54 55  1  0
 55 38  1  0
 55 56  1  0
 54 57  1  0
 57 58  1  0
 57 59  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23850

> <plate>
PLATE 006

> <well>
A3

> <supplier_cmpd_name>
Spiramycin

> <ctcr_id>
2814

> <supplier_cmpd_id>
T0819

> <smiles>
COC1C(O)CC(=O)OC(C)CC=CC=CC(OC2CCC(C(C)O2)N(C)C)C(C)CC(CC=O)C1OC3OC(C)C(OC4CC(C)(O)C(O)C(C)O4)C(C3O)N(C)C

> <pd_targets>
{RPLC}

> <pathway_gtopdb>
{}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"bacterial 50S ribosomal subunit inhibitor"}

> <synonyms>
{"Spiramycin I",spiramycin,"spiramycin (undefined stereochemistry)",24916-50-5,24916505,8025-81-8,8025818,Spiramycins,BCP31237,FT-0657527,FT0657527,Q13023033,T0819,Prestw-745,S4082,Spiramycin}

> <pdid>
PD007444

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5266}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 14 14  0  0  0  0            999 V2000
    6.4983   -0.7414    0.0000 C   0  0
    5.2003   -1.4932    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23851

> <plate>
PLATE 006

> <well>
A4

> <supplier_cmpd_name>
Benzoic acid

> <ctcr_id>
5472

> <supplier_cmpd_id>
T0833

> <smiles>
COC(=O)Oc1ccccc1C(O)=O

> <pd_targets>
{HPGD,HSD17B10,KDM4E}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Oxidoreductase,Eraser,"Lysine demethylase","Jumonji domain-containing"}

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

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of amino acids and derivatives","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain amino acid catabolism","Biosynthesis of DHA-d
erived SPMs","Biosynthesis of D-series resolvins"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"CARBONIC ACID, METHYL ESTER, ESTER with SALICYLIC ACID",UNII-UI6KKA249B,UNIIUI6KKA249B,"UNII UI6KKA249B",UI6KKA249B,"Benzoic acid, 2-((methoxycarbonyl)oxy)-","Benzoic acid, 2((methoxycarbonyl)oxy)",
"Benzoic acid","2 ((metho",211363,"METHOXYCARBONYLSALICYLIC ACID"}

> <pdid>
PD002126

> <targets>
{Bacterial,Endogenous Metabolite,Fungal}

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

> <pubchem_cids>
{26579}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 11 10  0  0  1  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 N   0  3
    1.3000    2.2500    0.0000 C   0  0
    0.0011    1.5002    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0  2  0  0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 O   0  5
    7.7992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
M  CHG  2   2   1  10  -1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23852

> <plate>
PLATE 006

> <well>
A5

> <supplier_cmpd_name>
L(-)-Carnitine

> <ctcr_id>
5814

> <supplier_cmpd_id>
T0846

> <smiles>
C[N+](C)(C)C[C@H](O)CC([O-])=O

> <pd_targets>
{AMPC,CPT2,CPT1B,CPT1A,SLC22A16}

> <pathway_gtopdb>
{Enzyme,Hydrolase,Transferase,Transporter,"Electrochemical transporter","SLC superfamily of solute carriers","SLC22 family of organic cation and anion transporters"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC22 family of organic cation and anion transporters","Organic zwitterions/cation transporters (OCTN)"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Fatty acid metabolism","Carnitine metabolism","Transport of small molecules","SLC-mediated transmembrane transport","Transport of bile salts and organic acids","met
al ions and amine compounds","Organic cation/anion/zwitterion transport","Organic cation transport"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{L-carnitine,Lcarnitine,Levocarnitine,541-15-1,541151,"vitamin BT",(R)-Carnitine,(R)Carnitine,Carnitor,(-)-Carnitine,()Carnitine,(-)-L-Carnitine,()LCarnitine,Karnitin,L-(-)-Carnitine,L()Carnitine,Carn
itene,bicarnesine,Levocarnitina,Metina,"L-Carnitine inner salt","LCarnitine inner salt",Levocarnitinum,Carniking,Carnilean,Carnitine,T0846,T0743,1505437,L(-)-Carnitine,DL-Carnitine,LEVOCARNITINE}

> <pdid>
PD000410

> <targets>
{}

> <classes>
{"cofactor for fatty acid metabolism","replenisher in arterial disease"}

> <pubchem_cids>
{10917}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 28 31  0  0  1  0            999 V2000
   -2.1929   -3.7413    0.0000 C   0  0
   -0.7292   -4.0692    0.0000 C   0  0
   -0.2816   -5.5018    0.0000 C   0  0
   -1.2977   -6.6063    0.0000 C   0  0
   -0.8500   -8.0388    0.0000 C   0  0
   -1.8656   -9.1428    0.0000 O   0  0
    0.6137   -8.3668    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    3.8971    0.7500    0.0000 O   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 16  1  0
 22 23  1  6
 22 24  1  0
 24 12  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27  8  1  0
 27 11  1  0
 27 28  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23853

> <plate>
PLATE 006

> <well>
A6

> <supplier_cmpd_name>
Chenodeoxycholic acid

> <ctcr_id>
7788

> <supplier_cmpd_id>
T0847

> <smiles>
CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CC[C@]4(C)C3CC[C@]12C

> <pd_targets>
{CISD1,SLC10A2,GPBAR1,SLC10A1,NR1H4,AKR1C2,FPR1,KMT2A,MEN1,ABCB11,RXRA}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Transporter,"Membrane receptor","Transcription factor",Protease,"Electrochemical transporter","Family A G protein-coupled receptor","Nuclear receptor",Oxidoreductase,"Me
tallo protease","SLC superfamily of solute carriers","Small molecule receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","Metallo protease MAE clan","SLC10 family of sodium-bile acid co-t
ransporters","Lipid-like ligand receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group H","Metallo protease M1 family","Steroid-like ligand receptor","Nuclear hormone receptor subfamily
 1 group H member 4","Epigenetic regulator",Reader,"Primary active transporter","Peptide receptor (family A GPCR)",Bromodomain,"ATP-binding cassette","N-formyl methionyl peptide receptor","ABCB subfam
ily"}

> <pathway_chembl>
{Transporters,Receptors,"SLC superfamily of solute carriers","G protein-coupled receptors","Nuclear hormone receptors","SLC10 family of sodium-bile acid co-transporters","Bile acid receptor","1H. Live
r X receptor-like receptors","ATP-binding cassette transporter family","Formylpeptide receptors","ABCB subfamily"}

> <pathway_reactome>
{Metabolism,Disease,"Metabolism of lipids","Infectious disease","Metabolism of steroids","Leishmania infection","Bile acid and bile salt metabolism","Leishmania parasite growth and survival","Recyclin
g of bile acids and salts","Anti-inflammatory response favouring Leishmania parasite infection","Synthesis of bile acids and bile salts","ADORA2B mediated anti-inflammatory cytokines production","Synt
hesis of bile acids and bile salts via 27-hydroxycholesterol","Synthesis of bile acids and bile salts via 24-hydroxycholesterol","Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class 
A/1 (Rhodopsin-like receptors)","Peptide ligand-binding receptors","Formyl peptide receptors bind formyl peptides and many other ligands","Synthesis of bile acids and bile salts via 7alpha-hydroxychol
esterol"}

> <broad_targets>
{AKR1C2,NR1H4}

> <broad_moa>
{"nuclear factor erythroid derived","like (NRF2) activator"}

> <synonyms>
{7425,474-25-9,474259,HMS3369J19,HMS3371K05,AS-13232,AS13232,H680,S1843,"Chenodeoxycholic Acid"}

> <pdid>
PD001561

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{44135443}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 14 14  0  0  1  0            999 V2000
    1.2948   -3.7516    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    3.8912   -5.2570    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
 11  4  1  0
  2 12  1  0
 12 13  1  0
 12 14  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23854

> <plate>
PLATE 006

> <well>
A7

> <supplier_cmpd_name>
Levodopa

> <ctcr_id>
2347

> <supplier_cmpd_id>
T0848

> <smiles>
N[C@@H](Cc1ccc(O)c(O)c1)C(O)=O

> <pd_targets>
{ALOX15,RECQL,KDM4E,CHRM1,TDP1,HSD17B10,USP2,PYK,HIF1A,FFP,EGFR,FYN,SLC7A5,LCK,DRD3,GPR143,DRD5,DRD2,DRD4,ALD,MAPK1,ALDH1A1,KMT2A,MEN1,MAPT,APEX1,HPGD,BLM,CASP7,HTT,THRB,POLB}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Membrane receptor","Transcription factor",Transporter,"Unclassified protein","Other cytosolic protein",Oxidoreductase,Eraser,"Family A G protein-coupled receptor",Hydro
lase,Protease,Transferase,Kinase,"Electrochemical transporter",Reader,"Lysine demethylase","Small molecule receptor (family A GPCR)","Cysteine protease","Protein Kinase","SLC superfamily of solute car
riers",Bromodomain,"Jumonji domain-containing","Monoamine receptor","Cysteine protease CA clan","TK protein kinase group","SLC03 and SLC07 families of heteromeric amino acid transporters (HATs)","CMGC
 protein kinase group","Cysteine protease CD clan","Acetylcholine receptor","Cysteine protease C19 family","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Src family","SLC07 Cationic am
ino acid transporter/glycoprotein-associated family","Dopamine receptor","CMGC protein kinase MAPK family","Cysteine protease C14 family","Tyrosine protein kinase SrcA","CMGC protein kinase ERK1","Nuc
lear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group A","Nuclear hormone receptor subfamily 1 group A member 2"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Eicosanoid turnover","Chromatin modifying enzymes","G protein-coupled receptors","Peptidases and proteinases","Catalytic receptors","SLC superfamily of solute carriers
","Kinases (EC 2.7.x.x)",Lipoxygenases,"1.14.11.- Histone demethylases","Acetylcholine receptors (muscarinic)","CA: Cysteine (C) Peptidases","Receptor kinases","SLC3 and SLC7 families of heteromeric a
mino acid transporters (HATs)","Dopamine receptors","Orphan and other 7TM receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Prostaglandin synthases","CD: Cysteine (C) Peptidases","C19: Ubiqu
itin-specific protease","TK: Tyrosine kinase","SLC7 family","Other 7TM proteins","Mitogen-activated protein kinases (MAP kinases)","C14: Caspase","Receptor tyrosine kinases (RTKs)","Non-receptor tyros
ine kinases (nRTKs)","ERK subfamily","Type I RTKs: ErbB (epidermal growth factor) receptor family","Src family","Nuclear hormone receptors","1A. Thyroid hormone receptors"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","DNA Repair","Gene expression (Transcription)","Cellular responses to external stimuli",Disease,"Transport of small molecules","Immune System","Neuronal System","Prog
rammed Cell Death","Metabolism of lipids","Signaling by GPCR","DNA Double-Strand Break Repair","Metabolism of amino acids and derivatives","RNA Polymerase II Transcription","Cellular responses to stre
ss","Infectious disease","SLC-mediated transmembrane transport","Innate Immune System","Biological oxidations","Transmission across Chemical Synapses","Base Excision Repair",Apoptosis,"Biosynthesis of
 specialized proresolving mediators (SPMs)","GPCR ligand binding","Nonhomologous End-Joining (NHEJ)","Branched-chain amino acid catabolism","Generic Transcription Pathway","Cellular response to hypoxi
a","GPCR downstream signalling","HIV Infection","Transport of inorganic cations/anions and amino acids/oligopeptides","Leishmania infection","Toll-like Receptor Cascades","Phase I - Functionalization 
of compounds","Neurotransmitter receptors and postsynaptic signal transmission","Resolution of Abasic Sites (AP sites)","Homology Directed Repair","Intrinsic Pathway for Apoptosis","Biosynthesis of DP
A-derived SPMs","Class A/1 (Rhodopsin-like receptors)","Transcriptional Regulation by TP53","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","G alpha (q) signalling events","
Host Interactions of HIV factors","Amino acid transport across the plasma membrane","Leishmania parasite growth and survival","Toll Like Receptor 5 (TLR5) Cascade","Ethanol oxidation","Activation of N
MDA receptors and postsynaptic events","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Biosynthesis of DHA-derived SPMs","HDR through Homologous Recombination (HRR) or 
Single Strand Annealing (SSA)","Apoptotic factor-mediated response","Biosynthesis of DPAn-3 SPMs","Amine ligand-binding receptors","Regulation of TP53 Activity","Gastrin-CREB signalling pathway via PK
C and MAPK","The role of Nef in HIV-1 replication and disease pathogenesis","Anti-inflammatory response favouring Leishmania parasite infection","MyD88 cascade initiated on plasma membrane","Post NMDA
 receptor activation events","PCNA-Dependent Long Patch Base Excision Repair","Biosynthesis of D-series resolvins","HDR through Homologous Recombination (HRR)","Cytochrome c-mediated apoptotic respons
e","Biosynthesis of DPAn-3-derived protectins and resolvins","Muscarinic acetylcholine receptors","Regulation of TP53 Expression and Degradation","EGFR Transactivation by Gastrin","Nef and signal tran
sduction","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Dopamine receptors","ADORA2B mediated anti-inflammatory cytokines production","MAP kinase ac
tivation","Activation of AMPK downstream of NMDARs","Homologous DNA Pairing and Strand Exchange","Activation of caspases through apoptosome-mediated cleavage","Regulation of TP53 Degradation","Nef Med
iated CD4 Down-regulation","MAPK targets/ Nuclear events mediated by MAP kinases","Presynaptic phase of homologous DNA pairing and strand exchange","ERK/MAPK targets","ERKs are inactivated","Metabolis
m of proteins","Post-translational protein modification",SUMOylation,"Transcriptional Regulation by MECP2","SUMO E3 ligases SUMOylate target proteins","Regulation of MECP2 expression and activity","SU
MOylation of intracellular receptors"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"(2S)-2-ammonio-3-(3,4-dihydroxyphenyl)propanoate","(2S)2ammonio3(3,4dihydroxyphenyl)propanoate","L-dopa zwitterion","Ldopa zwitterion",L-dihydroxy-phenylalanine,Ldihydroxyphenylalanine,"(2S)-2-azani
umyl-3-(3,4-dihydroxyphenyl)propanoate","(2S)2azaniumyl3(3,4dihydroxyphenyl)propanoate",CHEBI:57504,A832543,"(2S)-2-azaniumyl-3-(3,4-bis(oxidanyl)phenyl)propanoate","(2S)2azaniumyl3(3,4bis(oxidanyl)ph
enyl)propanoate",levodopa,L-dopa,Ldopa,59-,59,T3227,T0848,2300205,Prestw-17,Danshensu,Levodopa,LEVODOPA}

> <pdid>
PD000068

> <targets>
{}

> <classes>
{antiparkinsonian}

> <pubchem_cids>
{6971033,6047}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 23 26  0  0  1  0            999 V2000
   -2.1929   -3.7413    0.0000 C   0  0
   -0.7292   -4.0692    0.0000 C   0  0
   -0.2818   -5.5010    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0  1  0  0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  4  2  1  6
  4  5  1  0
  5  6  1  0
  7  6  1  6
  7  8  1  0
  8  9  1  1
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 11  1  0
 17 18  1  6
 17 19  1  0
 19  8  1  0
 19 20  1  6
 20 21  1  0
 21 22  1  0
 22  4  1  0
 22  7  1  0
 22 23  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23855

> <plate>
PLATE 006

> <well>
A8

> <supplier_cmpd_name>
Pregnenolone

> <ctcr_id>
6794

> <supplier_cmpd_id>
T0851

> <smiles>
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <pd_targets>
{LMNA,SERPINA6,SHBG,AMPC,G6PD}

> <pathway_gtopdb>
{"Other nuclear protein","Secreted protein",Enzyme,Hydrolase,Oxidoreductase}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle",Metabolism,"Gene expression (Transcription)",Mitotic,"Metabolism of lipids","RNA Polymerase II Transcription","M Phase","Metabolism of steroids","Generic Transcription Pathway","Mitotic 
Metaphase and Anaphase","Metabolism of steroid hormones","Transcriptional Regulation by TP53","Mitotic Anaphase","Glucocorticoid biosynthesis","TP53 Regulates Metabolic Genes","Nuclear Envelope (NE) R
eassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{SULT2B1}

> <broad_moa>
{"glutamate receptor modulator"}

> <synonyms>
{RESTW54,"RESTW 54",pregnenolone,145-13-1,145131,"145 13 1",3beta-Hydroxypregn-5-en-20-one,3betaHydroxypregn5en20one,"3beta Hydroxypregn 5 en 20 one",Arthenolone,Pregnetan,Pregneton,Pregnolon,Prenolon
,Regnosone,Skinostelon,5-Pregnen-3beta-ol-20-,5Pregnen3betaol20,S1914,Prestw-546,Pregnenolone}

> <pdid>
PD001701

> <targets>
{"Estrogen/progestogen Receptor"}

> <classes>
{"Endocrinology & Hormones"}

> <pubchem_cids>
{8955}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 19 21  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8813   -1.4408    0.0000 C   0  0  2  0  0  0
   -4.8896   -2.5354    0.0000 O   0  0
   -6.2433   -1.8893    0.0000 C   0  0  2  0  0  0
   -7.5587   -2.6066    0.0000 C   0  0
   -7.5961   -4.1061    0.0000 O   0  0
   -6.0471   -0.4022    0.0000 C   0  0  1  0  0  0
   -7.1349    0.6307    0.0000 O   0  0
   -4.5721   -0.1292    0.0000 C   0  0  1  0  0  0
   -3.9177    1.2205    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  2  1  0
 10  6  2  0
 11  7  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  6
 14 15  1  0
 13 16  1  0
 16 17  1  1
 16 18  1  0
 18 11  1  0
 18 19  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23856

> <plate>
PLATE 006

> <well>
A9

> <supplier_cmpd_name>
Adenosine

> <ctcr_id>
5206

> <supplier_cmpd_id>
T0853

> <smiles>
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O

> <pd_targets>
{AHCY,NS5B,ADCY5,DPP4,TK,KMT2A,MEN1,RXFP1,HIF1A,AMPC,HTT,MAPK1,RORC,CYP3A4,LMNA,ADORA2A,ADORA2B,SLC28A1,ADORA1,ADORA3,GAPDH,AK,SLC28A2,SLC29A1,PI4K2A,PI4K2B,STAT6,DOT1L,PI4KA,PI4KB,SLC28A3,PRKACA,PRKA
CB,PRKAR2A,PRKAR2B,MAP3K7,TRPM4,MAPT,ADK,ADOK}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Membrane receptor","Transcription factor","Unclassified protein","Other nuclear protein",Hydrolase,Transferase,Lyase,Protease,Reader,"Family A G protein-coupled recepto
r",Kinase,"Nuclear receptor","Cytochrome P450","Serine protease",Bromodomain,"Peptide receptor (family A GPCR)","Protein Kinase","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","Seri
ne protease SC clan","Relaxin-like peptide receptor (family A GPCR)","CMGC protein kinase group","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","Serine protease S9B subfami
ly","Relaxin receptor","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","CMGC protein kinase ERK1",Transporter,"Ion channel","Electrochem
ical transporter",Oxidoreductase,Writer,"Voltage-gated ion channel","Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers","Protein methyltransferase","Transient receptor poten
tial channel","Nucleotide-like receptor (family A GPCR)","SLC28 and SLC29 families of nucleoside transporters","AGC protein kinase group","TKL protein kinase group","Adenosine receptor","SLC28 Na+-cou
pled nucleoside transport family","SLC29 Facilitative nucleoside transporter family","AGC protein kinase PKA family","TKL protein kinase MLK family","TKL protein kinase TAK1 subfamily","Other cytosoli
c protein"}

> <pathway_chembl>
{Enzymes,Receptors,"Adenosine turnover","Cyclic nucleotide turnover/signalling","Peptidases and proteinases","G protein-coupled receptors","Kinases (EC 2.7.x.x)","Nuclear hormone receptors","Cytochrom
e P450","Adenylyl cyclases (ACs)","SC: Serine (S) Peptidases","Relaxin family peptide receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","1F. Retinoic acid-related orphans","CYP3 family","S9: 
Prolyl oligopeptidase","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily",Transporters,"Other protein targets","Ion channels","SLC superfamily of solute carriers","Glycerophospholipid t
urnover","Transcription factors","Chromatin modifying enzymes","Catalytic receptors","Voltage-gated ion channels","SLC28 and SLC29 families of nucleoside transporters","Adenosine receptors","Phosphati
dylinositol kinases","STAT transcription factors","2.1.1.43 Histone methyltransferases (HMTs)","Receptor kinases","Transient Receptor Potential channels","SLC28 family","SLC29 family","TKL: Tyrosine k
inase-like","Mixed Lineage Kinase (MLK) family","TAK1 subfamily"}

> <pathway_reactome>
{Disease,"Neuronal System","Metabolism of proteins","Cellular responses to external stimuli","Gene expression (Transcription)","Immune System",Metabolism,"Cell Cycle","Diseases of metabolism","Infecti
ous disease","Transmission across Chemical Synapses","Peptide hormone metabolism","Cellular responses to stress","RNA Polymerase II Transcription","Innate Immune System","Metabolism of lipids",Mitotic
,"Metabolic disorders of biological oxidation enzymes","SARS-CoV Infections","Neurotransmitter receptors and postsynaptic signal transmission","Incretin synthesis",secretion,"and inactivation","Leishm
ania infection","Cellular response to hypoxia","Generic Transcription Pathway","Toll-like Receptor Cascades","Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","Defective AHCY cause
s Hypermethioninemia with S-adenosylhomocysteine hydrolase deficiency (HMAHCHD)","Potential therapeutics for SARS","GABA receptor activation",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GL
P-1)","Leishmania parasite growth and survival","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Transcriptional Regulation by MECP2","Toll Like Receptor 5 (TLR5) Cascade","
Transcriptional regulation by RUNX3","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","GABA B receptor activation","Anti-inflammatory response favouring Leishmania parasite infectio
n","Regulation of MECP2 expression and activity","MyD88 cascade initiated on plasma membrane","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of maresins","Mitotic Anaphase","Activa
tion of GABAB receptors","ADORA2B mediated anti-inflammatory cytokines production","MAP kinase activation","Biosynthesis of maresin-like SPMs","Nuclear Envelope (NE) Reassembly","Adenylate cyclase inh
ibitory pathway","MAPK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclear Envelope (NE) Reformation","ERK/MAPK targets","ERKs are inactivated","Transport of small molecules","Sign
al Transduction","Chromatin organization","SLC-mediated transmembrane transport","Signaling by GPCR","Metabolism of carbohydrates","Chromatin modifying enzymes","Ion channel transport","Transport of v
itamins",nucleosides,"and related molecules","GPCR ligand binding","Glucose metabolism","Phospholipid metabolism","Cytosolic sensors of pathogen-associated DNA","PKMTs methylate histone lysines","Stim
uli-sensing channels","Transport of nucleosides and free purine and pyrimidine bases across the plasma membrane","Class A/1 (Rhodopsin-like receptors)",Gluconeogenesis,"PI Metabolism","STING mediated 
induction of host immune responses","Toll Like Receptor 4 (TLR4) Cascade","TRP channels","Nucleotide-like (purinergic) receptors","Synthesis of PIPs at the early endosome membrane","STAT6-mediated ind
uction of chemokines","MyD88-independent TLR4 cascade","Adenosine P1 receptors","TRIF(TICAM1)-mediated TLR4 signaling","TRAF6-mediated induction of TAK1 complex within TLR4 complex","Activation of NMD
A receptors and postsynaptic events","Post NMDA receptor activation events","Activation of AMPK downstream of NMDARs","Metabolism of nucleotides","Nucleotide salvage","Purine salvage"}

> <broad_targets>
{ADA}

> <broad_moa>
{antiviral}

> <synonyms>
{adenosine,58-61-7,58617,Adenocard,Adenoscan,"Adenine riboside",beta-D-Adenosine,betaDAdenosine,Nucleocardyl,Adenosin,Boniton,Sandesin,Myocol,"Adenine nucleoside",Adenocor,beta-Adenosine,betaAdenosine
,9-beta-D-Ribofuranosyladenine,9betaDRibofuranosyladenine,9-beta-D-Ribofuranosidoadenine,9betaDRibofuranosidoadenine,9-beta-D-Ribofurano,9betaDRibofurano,1500107,ADENOSINE}

> <pdid>
PD002089

> <targets>
{}

> <classes>
{"cardiac depressant",antiarrhythmic}

> <pubchem_cids>
{60961}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 24 25  0  0  1  0            999 V2000
    1.2948   -3.7516    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 I   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -7.7988    1.4819    0.0000 I   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -7.7884   -1.5181    0.0000 O   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -5.1851   -3.0091    0.0000 I   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 I   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    3.8912   -5.2570    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 18 10  1  0
  8 19  1  0
 19 20  1  0
 19 21  2  0
 21  4  1  0
  2 22  1  0
 22 23  1  0
 22 24  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23857

> <plate>
PLATE 006

> <well>
A10

> <supplier_cmpd_name>
L-Thyroxine

> <ctcr_id>
1496

> <supplier_cmpd_id>
T0864

> <smiles>
N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O

> <pd_targets>
{LMNA,THRB,KMT2A,MEN1,TTR,MDH2,NR1I2,NR1H4,SLCO4C1,UGT1A1,THRA,CYP1A2,HSD17B10,ALD,CYP2C9,GRIN1,GRIN2A,GRIN2B,GRIN2C,GRIN2D,GRIN3A,GRIN3B,SLCO1C1,MAPT,ALOX15,CYP3A4,ALDH1A1,USP2,MIF}

> <pathway_gtopdb>
{"Other nuclear protein","Transcription factor","Epigenetic regulator","Secreted protein",Enzyme,Transporter,"Nuclear receptor",Reader,Oxidoreductase,"Electrochemical transporter",Transferase,"Nuclear
 hormone receptor subfamily 1",Bromodomain,"SLC superfamily of solute carriers","Nuclear hormone receptor subfamily 1 group A","Nuclear hormone receptor subfamily 1 group I","Nuclear hormone receptor 
subfamily 1 group H","SLC21/SLCO family of organic anion transporting polypeptides","Nuclear hormone receptor subfamily 1 group A member 2","Nuclear hormone receptor subfamily 1 group I member 2","Nuc
lear hormone receptor subfamily 1 group H member 4","Nuclear hormone receptor subfamily 1 group A member 1","Ion channel","Cytochrome P450","Ligand-gated ion channel","Cytochrome P450 family 1","Cytoc
hrome P450 family 2","Ionotropic glutamate receptor","Cytochrome P450 family 1A","Cytochrome P450 family 2C","NMDA receptor","Cytochrome P450 1A1","Cytochrome P450 2C9","Other cytosolic protein",Prote
ase,Isomerase,"Cytochrome P450 family 3","Cysteine protease","Cytochrome P450 family 3A","Cysteine protease CA clan","Cytochrome P450 3A4","Cysteine protease C19 family"}

> <pathway_chembl>
{Receptors,"Other protein targets",Transporters,Enzymes,"Nuclear hormone receptors",Transthyretin,"SLC superfamily of solute carriers","UDP glucuronosyltransferases (UGT)","1A. Thyroid hormone recepto
rs","1I. Vitamin D receptor-like receptors","1H. Liver X receptor-like receptors","SLCO family of organic anion transporting polypeptides","Cytochrome P450","CYP1 family","CYP2 family: drug metabolisi
ng subset","Eicosanoid turnover","Peptidases and proteinases",Lipoxygenases,"CYP3 family","CA: Cysteine (C) Peptidases","C19: Ubiquitin-specific protease"}

> <pathway_reactome>
{"Cell Cycle","Metabolism of proteins","Signal Transduction",Metabolism,"Transport of small molecules",Disease,Mitotic,"Post-translational protein modification","Signaling by GPCR","Metabolism of carb
ohydrates","Metabolism of lipids","SLC-mediated transmembrane transport","Diseases of metabolism","M Phase",SUMOylation,"GPCR downstream signalling","Glucose metabolism","Metabolism of steroids","Tran
sport of vitamins",nucleosides,"and related molecules","Metabolic disorders of biological oxidation enzymes","Mitotic Metaphase and Anaphase","SUMO E3 ligases SUMOylate target proteins","G alpha (i) s
ignalling events",Gluconeogenesis,"Bile acid and bile salt metabolism","Transport of organic anions","Defective UGT1A1 causes hyperbilirubinemia","Mitotic Anaphase","SUMOylation of intracellular recep
tors","Visual phototransduction","Synthesis of bile acids and bile salts","Nuclear Envelope (NE) Reassembly","The canonical retinoid cycle in rods (twilight vision)","Synthesis of bile acids and bile 
salts via 27-hydroxycholesterol","Initiation of Nuclear Envelope (NE) Reformation","Biological oxidations","Metabolism of amino acids and derivatives","Phase I - Functionalization of compounds","Branc
hed-chain amino acid catabolism","Cytochrome P450 - arranged by substrate type",Xenobiotics,"Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","CYP2E1 reactions","Neuronal System","Gen
e expression (Transcription)","Immune System","Transmission across Chemical Synapses","RNA Polymerase II Transcription","Cytokine Signaling in Immune system","Neurotransmitter receptors and postsynapt
ic signal transmission","Biosynthesis of specialized proresolving mediators (SPMs)","Generic Transcription Pathway","Signaling by Interleukins","Activation of NMDA receptors and postsynaptic events","
Biosynthesis of DPA-derived SPMs","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Transcriptional Regulation by TP53","Interleukin-12 family signaling","Post NMDA receptor activation events","
Biosynthesis of DPAn-3 SPMs","Biosynthesis of maresins","Regulation of TP53 Activity","Interleukin-12 signaling","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived protectins an
d resolvins","Biosynthesis of maresin-like SPMs","Regulation of TP53 Expression and Degradation","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","Regulation of TP5
3 Degradation"}

> <broad_targets>
{THRA,THRB}

> <broad_moa>
{"thyroid hormone stimulant"}

> <synonyms>
{"L-thyroxine zwitterion","Lthyroxine zwitterion",CHEBI:58448,BDBM408980,"US10377729, T4",L-thyroxine,Lthyroxine,levothyroxine,51-48-9,51489,thyroxine,thyroxin,Tetraiodothyronine,Thyrax,"3,3',5,5'-Tet
raiodo-L-thyronine","3,3',5,5'TetraiodoLthyronine",synthroid,Thyratabs,Thyreoideum,Thyroxinal,"Thyroxine iodine",Le,T0864,SAM002264651,1500774,Prestw-403,L-Thyroxine,CPD000059176,LEVOTHYROXINE,"Thyrox
ine (L)"}

> <pdid>
PD001584

> <targets>
{}

> <classes>
{antihypercholesterimic,thyromimetic}

> <pubchem_cids>
{25201348,5819}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 26 27  0  0  0  0            999 V2000
   -1.8778    2.7573    0.0000 C   0  0
   -1.0947    1.4779    0.0000 N   0  0
    0.0000    0.6568    0.0000 C   0  0
   -0.6568   -0.6386    0.0000 C   0  0
   -1.8063   -1.3319    0.0000 C   0  0
   -0.8393    0.0000    0.0000 C   0  0
    0.9488    0.0000    0.0000 C   0  0
    1.8975   -0.8028    0.0000 C   0  0
    1.6421    0.6933    0.0000 C   0  0
    2.6654   -2.0798    0.0000 O   0  0
    4.1661   -2.0555    0.0000 C   0  0
    4.8945   -0.7443    0.0000 O   0  0
    4.9382   -3.3425    0.0000 C   0  0
    4.2067   -4.6529    0.0000 C   0  0
    2.7069   -4.6756    0.0000 O   0  0
    6.4389   -3.3181    0.0000 C   0  0
    7.2125   -4.6033    0.0000 C   0  0
    8.7123   -4.5759    0.0000 C   0  0
    9.4385   -3.2634    0.0000 C   0  0
    8.6649   -1.9783    0.0000 C   0  0
    7.1652   -2.0056    0.0000 C   0  0
   13.2385    0.5412    0.0000 O   0  0
   13.2385   -0.9588    0.0000 S   0  0
   13.2385   -2.4588    0.0000 O   0  0
   11.9392   -1.7084    0.0000 O   0  0
   14.5377   -1.7084    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  3  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 23 26  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23858

> <plate>
PLATE 006

> <well>
A11

> <supplier_cmpd_name>
Atropine sulfate

> <ctcr_id>
2765

> <supplier_cmpd_id>
T0375L2

> <smiles>
CN1C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3.O[S](O)(=O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AKOS024366249,MCULE-5981343996,MCULE5981343996,"MCULE 5981343996",ST50999671,HMS1920E15,HMS2091K15,Atropisol,Sulfatropinol,Tropintran,Atropette,Corbella,Davurtrop,Eyesule,Ryuato,"Atropin siran",Ichth
o-bellol,Ichthobellol,"Ichtho bellol",1500131,"ATROPINE SULFATE"}

> <pdid>
PD002296

> <targets>
{}

> <classes>
{anticholinergic,mydriatic}

> <pubchem_cids>
{43834423,17184}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -6.4971   -0.7525    0.0000 C   0  0
   -7.7950   -1.5046    0.0000 C   0  0
   -7.7926   -3.0046    0.0000 C   0  0
   -9.0904   -3.7567    0.0000 O   0  0
   -6.4923   -3.7525    0.0000 C   0  0
   -6.4900   -5.2525    0.0000 O   0  0
   -5.1945   -3.0005    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12  6  1  0
 12 13  2  0
 13  2  1  0
 10 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 21 14  1  0
  9 22  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23859

> <plate>
PLATE 006

> <well>
B2

> <supplier_cmpd_name>
Quercetin

> <ctcr_id>
6759

> <supplier_cmpd_id>
T2174

> <smiles>
Oc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)O

> <pd_targets>
{CDK1,THRB,KMT2A,MEN1,USP2,RECQL,TSHR,FFP,LEF,ALOX15,CYP2C9,CYP1A2,HIF1A,HSD17B10,CYP3A4,KDM4E,GAA,POLB,FTL,AMPC,PTPN1,POL,FABZ,PIK3R1,FABI,CD38,MMP13,MPO,FLT3,PLAU,AURKB,XDH,LAP3,ACHE,NA,CSNK2A1,BCHE
,CA4,CA5A,CA5B,RET,CA1,MAPK14,MAPK10,EGFR,AKR1B1,HSD17B2,PIM1,ALOX5,ALOX12,PRSS1,PRSS2,PRSS3,AXL,NUAK1,EPHX2,PIK3CG,CA2,BACE1,CYP1B1,MAPT,CYP2C19,ALDH1A1,DPP3,CA3,PLK1,CYP1A1,CSNK2A2,CSNK2B,PMP22,ALD,
STAT6,CHRM1,CYP2D6,S,ADORA1,ADORA2A,PYGL,GLO1,ALK,DAPK1,NANH,ABCG2,AKR1C21,DPP4,HIF1AN,CA12,LPO,ELANE,MGAM,MGAM2,SI,IP6K2,CYP2C8,MAOB,PDE2A,PKN1,NEK2,UREB,MAPK1,CDK6,MMP2,MMP3,GSK3B,STK33,DRD4,AKR1A1,
CDK2,CYP19A1,APP,ELAVL3,MDH,GSK3A,FABG,MMP9,F2,SORD,HPGD,NPSR1,CALM1,GLR1,CDK5,ELAVL1,CTRB1,AKT1,NFKB1,APEX1,CELA1,REP,LCK,PREP,SRC,IPMK,ATP2A1,AVPR2,IGF1R,TOP2A,KDR,CA9,MMP12,NEK6,BLM,CAMK2B,PLA2G1B,
ABCB1,UREA,AMY1A,BRAF,SYK,LMNA,MAOA,PTGS1,PTGS2,CDK5R1,DDLB,MET,GALK1,DXR,PPO2,CTRC,CA7,CA14,KDM1A,CA6,PTK2,CA13,CSNK2A3,CCND1,CDK4,CCNB1,CCNB2,CCNB3,SLC16A1,CCR4,SLC2A2,ABCC4,PSMB5,GPR35,NOS2,NT5E,SL
C16A7,CXCR1,ABCC1,ADORA3,TRPC5,NOX4,SLC2A4,NQO2,CEBPB,NR1I2}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Epigenetic regulator","Membrane receptor","Unclassified protein","Other cytosolic protein",Transporter,"Other nuclear protein","Ion channel",Kinase,"Nuclear receptor",R
eader,Protease,"Family A G protein-coupled receptor",Transferase,Oxidoreductase,"Cytochrome P450",Eraser,Hydrolase,Phosphatase,Lyase,"Primary active transporter",Phosphodiesterase,Isomerase,Ligase,"El
ectrochemical transporter","Voltage-gated ion channel","Protein Kinase","Nuclear hormone receptor subfamily 1",Bromodomain,"Cysteine protease","Peptide receptor (family A GPCR)","Metallo protease","Cy
tochrome P450 family 2","Cytochrome P450 family 1","Cytochrome P450 family 3","Lysine demethylase","Protein Phosphatase","Serine protease","Aspartic protease","Small molecule receptor (family A GPCR)"
,"ATP-binding cassette","Phosphodiesterase 2","Cytochrome P450 family 19","P-type ATPase","SLC superfamily of solute carriers","Threonine protease","Transient receptor potential channel","CMGC protein
 kinase group","Nuclear hormone receptor subfamily 1 group A","Cysteine protease CA clan","Glycohormone receptor","Metallo protease MAE clan","Cytochrome P450 family 2C","Cytochrome P450 family 1A","C
ytochrome P450 family 3A","Jumonji domain-containing","Tyrosine protein phosphatase","Metallo protease MAM clan","TK protein kinase group","Serine protease PA clan","Other protein kinase group","Metal
lo protease MF clan","CAMK protein kinase group","Serine protease SC clan","Aspartic protease AA clan","Cytochrome P450 family 1B","Monoamine receptor","Cytochrome P450 family 2D","Nucleotide-like rec
eptor (family A GPCR)","TKL protein kinase group","ABCG subfamily","Phosphodiesterase 2A","AGC protein kinase group","Cytochrome P450 family 19A","Short peptide receptor (family A GPCR)","Calcium ATPa
se","ABCB subfamily","Lysine-specific demethylase","SLC16 family of monocarboxylate transporters","Chemokine receptor","SLC02 family of hexose and sugar alcohol transporters","ABCC subfamily","Threoni
ne protease PBT clan","Carboxylic acid receptor","Nuclear hormone receptor subfamily 1 group I","CMGC protein kinase CDK family","Nuclear hormone receptor subfamily 1 group A member 2","Cysteine prote
ase C19 family","Metallo protease M34 family","Cytochrome P450 2C9","Cytochrome P450 1A1","Cysteine protease C1A family","Cytochrome P450 3A4","Metallo protease M10A subfamily","Tyrosine protein kinas
e PDGFR family","Serine protease S1A subfamily","Other protein kinase AUR family","Metallo protease M17 family","Other protein kinase CK2 family","Tyrosine protein kinase Ret family","CMGC protein kin
ase MAPK family","Tyrosine protein kinase EGFR family","CAMK protein kinase PIM family","Tyrosine protein kinase Axl family","CAMK protein kinase CAMK1 family","Serine protease S33 family","Aspartic p
rotease A1A subfamily","Cytochrome P450 1B1","Cytochrome P450 2C19","Metallo protease M49 family","Other protein kinase PLK family","Acetylcholine receptor","Cytochrome P450 2D6","Adenosine receptor",
"TKL protein kinase STKR family","CAMK protein kinase DAPK family","Serine protease S9B subfamily","Cytochrome P450 2C8","AGC protein kinase PKN family","Other protein kinase NEK family","CMGC protein
 kinase GSK family","CAMK protein kinase unique family","Dopamine receptor","Cytochrome P450 19A1","Neuropeptide receptor","AGC protein kinase AKT family","Tyrosine protein kinase Src family","Serine 
protease S9A subfamily","Vasopressin and oxytocin receptor","Tyrosine protein kinase InsR family","Tyrosine protein kinase VEGFR family","CAMK protein kinase CAMK2 family","TKL protein kinase RAF fami
ly","Tyrosine protein kinase Syk family","Tyrosine protein kinase Met family","Tyrosine protein kinase Fak family","CC chemokine receptor","Threonine protease T1A subfamily","Kynurenic acid receptor",
"CXC chemokine receptor","Nuclear hormone receptor subfamily 1 group I member 2","CMGC protein kinase CDC2 subfamily","CMGC protein kinase p38 subfamily","CMGC protein kinase JNK subfamily","CAMK prot
ein kinase NuaK subfamily","TKL protein kinase STKR Type 1 subfamily","CMGC protein kinase ERK1","CMGC protein kinase CDK5 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets",Transporters,"Ion channels","Kinases (EC 2.7.x.x)","Nuclear hormone receptors","Peptidases and proteinases","G protein-coupled receptors","Eicosanoid turnove
r","Cytochrome P450","Chromatin modifying enzymes","3.2.1.- Glycosidases",Phosphatases,"Glycerophospholipid turnover","Abscisic acid receptor complex","1.-.-.- Oxidoreductases","Catalytic receptors","
Acetylcholine turnover","Carbonic anhydrases",Hydrolases,"Transcription factors","Anti-infective targets","ATP-binding cassette transporter family","Catecholamine turnover","Cyclic nucleotide turnover
/signalling","P-type ATPases","DNA topoisomerases","SLC superfamily of solute carriers","L-Arginine turnover","Adenosine turnover","Voltage-gated ion channels","NADPH oxidases","CMGC: Containing CDK",
MAPK,GSK3,"CLK families","1A. Thyroid hormone receptors","CA: Cysteine (C) Peptidases","Glycoprotein hormone receptors",Lipoxygenases,"CYP2 family: drug metabolising subset","CYP1 family","CYP3 family
","1.14.11.- Histone demethylases","Protein tyrosine phosphatases non-receptor type (PTPN)","Phosphatidylinositol kinases","MA: Metallo (M) Peptidases","Receptor kinases","PA: Serine (S) Peptidases","
MF: Metallo (M) Peptidases","CAMK: Calcium/calmodulin-dependent protein kinases","Lipid modifying kinases","AA: Aspartic (A) Peptidases","2.1.1.43 Histone methyltransferases (HMTs)","STAT transcriptio
n factors","Acetylcholine receptors (muscarinic)","Viral protein targets","Adenosine receptors","ABCG subfamily","SC: Serine (S) Peptidases",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)","AGC: C
ontaining PKA",PKG,"PKC families","Dopamine receptors",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","Prostaglandin synthases","Neuropeptide S receptor","P2A P-type ATPases: Ca<sup>2+</sup>-ATPases","V
asopressin and oxytocin receptors","Phospholipase A<sub>2</sub>","ABCB subfamily","SLC16 family of monocarboxylate transporters","Chemokine receptors","SLC2 family of hexose and sugar alcohol transpor
ters","ABCC subfamily","PB: Threonine (T) Peptidases","Orphan and other 7TM receptors","Nitric oxide synthases","Transient Receptor Potential channels",Cyclooxygenase,"1I. Vitamin D receptor-like rece
ptors","Cyclin-dependent kinase (CDK) family","C19: Ubiquitin-specific protease","M10: Matrix metallopeptidase","TK: Tyrosine kinase","S1: Chymotrypsin","Other protein kinases","M17: Leucyl aminopepti
dase","Mitogen-activated protein kinases (MAP kinases)","PIM family","CAMK-like (CAMKL) family",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","A1: Pepsin","M49: Dipeptidyl-peptidase III","Co
ronavirus (CoV) proteins","Death-associated kinase (DAPK) family","S9: Prolyl oligopeptidase","Protein kinase N (PKN) family","Glycogen synthase kinase (GSK) family","CAMK-unique family","Akt (Protein
 kinase B","PKB) family","CAMK2 family","TKL: Tyrosine kinase-like","Class I transporters","T1: Proteasome","Class A Orphans","CDK1 subfamily","Receptor tyrosine kinases (RTKs)","Aurora kinase (Aur) f
amily","Casein kinase 2 (CK2) family","p38 subfamily","JNK subfamily","NuaK subfamily","Polo-like kinase (PLK) family","NIMA (never in mitosis gene a)- related kinase (NEK) family","ERK subfamily","CD
K4 subfamily","GSK subfamily","CDK5 subfamily","Non-receptor tyrosine kinases (nRTKs)","RAF family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type XIV RTKs: RET","Type I RTKs: ErbB (epid
ermal growth factor) receptor family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Src family","Type II RTKs: Insuli
n receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Syk family","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Fak family"}

> <pathway_reactome>
{"Cell Cycle","Metabolism of proteins","Gene expression (Transcription)",Disease,Metabolism,"Cellular responses to external stimuli","DNA Repair","Vesicle-mediated transport","Immune System","Signal T
ransduction","Transport of small molecules","Developmental Biology","Neuronal System","Programmed Cell Death",Hemostasis,"Metabolism of RNA","Extracellular matrix organization",Mitotic,"Post-translati
onal protein modification","RNA Polymerase II Transcription","Infectious disease","Metabolism of lipids","Biological oxidations","Cellular responses to stress","Metabolism of amino acids and derivativ
es","Diseases of metabolism","Base Excision Repair","Membrane Trafficking","Diseases of signal transduction by growth factor receptors and second messengers","Metabolism of vitamins and cofactors","In
nate Immune System","Signaling by Receptor Tyrosine Kinases","Metabolism of nucleotides","O2/CO2 exchange in erythrocytes","Reversible hydration of carbon dioxide","Nervous system development","Cytoki
ne Signaling in Immune system","Signaling by GPCR","Amyloid fiber formation","Transmission across Chemical Synapses","Metabolism of carbohydrates","The citric acid (TCA) cycle and respiratory electron
 transport",Apoptosis,"Abacavir transport and metabolism","Peptide hormone metabolism","Platelet homeostasis","Signaling by Rho GTPases","Diseases of hemostasis","Processing of Capped Intron-Containin
g Pre-mRNA","Inositol phosphate metabolism","Degradation of the extracellular matrix","DNA Double-Strand Break Repair","Intracellular signaling by second messengers","Disorders of transmembrane transp
orters","Platelet activation","signaling and aggregation","SLC-mediated transmembrane transport","Regulation of mitotic cell cycle",SUMOylation,"Generic Transcription Pathway","Leishmania infection","
Uptake and actions of bacterial toxins","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Cellular response to hypoxia","Branched-chain amino acid
 catabolism","Diseases of carbohydrate metabolism","Resolution of Abasic Sites (AP sites)","trans-Golgi Network Vesicle Budding","Signaling by FGFR in disease","Metabolism of water-soluble vitamins an
d cofactors","ROS and RNS production in phagocytes","Signaling by Insulin receptor","Neutrophil degranulation","M Phase","Nucleobase catabolism","Phospholipid metabolism","Erythrocytes take up carbon 
dioxide and release oxygen","Axon guidance","Signaling by Interleukins","Toll-like Receptor Cascades","GPCR downstream signalling","Metabolism of steroids","FLT3 signaling in disease","Signaling by VE
GF","Neurotransmitter receptors and postsynaptic signal transmission","Mitotic G2-G2/M phases","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Cytosolic sensors of pathogen-associate
d DNA","GPCR ligand binding","SARS-CoV Infections","Glycogen metabolism","Pyruvate metabolism and Citric Acid (TCA) cycle","Caspase activation via extrinsic apoptotic signalling pathway","Abacavir tra
nsmembrane transport","Incretin synthesis",secretion,"and inactivation","Complement cascade","Interferon Signaling","Nitric oxide stimulates guanylate cyclase","RHO GTPase Effectors","Influenza Infect
ion","Mitotic G1 phase and G1/S transition","Phase II - Conjugation of compounds","Defects of contact activation system (CAS) and kallikrein/kinin system (KKS)","Fructose metabolism","mRNA Splicing","
HIV Infection","Signaling by NTRKs","Synthesis of IPs in the nucleus","Platelet calcium homeostasis","Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)","Collagen degradation","Homolog
y Directed Repair","Diseases of glycosylation","PIP3 activates AKT signaling","SLC transporter disorders","Response to elevated platelet cytosolic Ca2+","Infection with Mycobacterium tuberculosis","Fa
tty acid metabolism","Cellular hexose transport","Cellular Senescence","APC/C-mediated degradation of cell cycle proteins","SUMO E3 ligases SUMOylate target proteins","Transcriptional Regulation by TP
53","Leishmania parasite growth and survival","Uptake and function of anthrax toxins","Biosynthesis of DPA-derived SPMs","Cytochrome P450 - arranged by substrate type","Oxygen-dependent proline hydrox
ylation of Hypoxia-inducible Factor Alpha","Biosynthesis of DHA-derived SPMs","Glycogen storage diseases","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Golgi Associat
ed Vesicle Biogenesis","Transcriptional Regulation by MECP2","Signaling by FGFR1 in disease","Nicotinate metabolism","Transcriptional regulation by RUNX2","Events associated with phagocytolytic activi
ty of PMN cells","Insulin receptor signalling cascade","Mitotic Metaphase and Anaphase","Purine catabolism","Glycerophospholipid biosynthesis","RET signaling","Interleukin-12 family signaling","Toll L
ike Receptor 5 (TLR5) Cascade","G alpha (q) signalling events","Metabolism of steroid hormones","Signaling by FLT3 ITD and TKD mutants","VEGFA-VEGFR2 Pathway","PI Metabolism","Transcriptional regulati
on by RUNX1","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","G2/M Transition","STING mediated induction of host immune responses","Class A/1 (Rhodopsin-like receptors)","SA
RS-CoV-1 Infection","Glycogen breakdown (glycogenolysis)","Pyruvate metabolism","Caspase activation via Dependence Receptors in the absence of ligand",Synthesis,"and inactivation of Glucagon-like Pept
ide-1 (GLP-1)","Regulation of Complement cascade","Interferon alpha/beta signaling","Amine Oxidase reactions","cGMP effects","RHO GTPases activate PKNs","Virus Assembly and Release","Cobalamin (Cbl","
vitamin B12) transport and metabolism","G1 Phase","EPH-Ephrin signaling","Glutathione conjugation","Defective factor VIII causes hemophilia A","Fructose biosynthesis","mRNA Splicing - Major Pathway","
Interleukin-1 family signaling","Host Interactions of HIV factors","Signaling by NTRK1 (TRKA)","Reduction of cytosolic Ca++ levels","IGF1R signaling cascade","G0 and Early G1","Regulation of gene expr
ession by Hypoxia-inducible Factor","Mitotic Prophase","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Semaphorin interactions","Diseases associated with glycosylation p
recursor biosynthesis","PTEN Regulation","Parasite infection","Defective SLC16A1 causes symptomatic deficiency in lactate transport (SDLT)","Defective SLC2A2 causes Fanconi-Bickel syndrome (FBS)","Pla
telet degranulation","Response of Mtb to phagocytosis","Cell recruitment (pro-inflammatory response)","Arachidonic acid metabolism","Netrin-1 signaling","Senescence-Associated Secretory Phenotype (SAS
P)","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","SUMOylation of intracellular receptors","Regulation of TP53 Activity","Anti-inflammatory response favouring Leishman
ia parasite infection","Biosynthesis of DPAn-3 SPMs",Xenobiotics,"Biosynthesis of maresins","Glycogen storage disease type II (GAA)","PCNA-Dependent Long Patch Base Excision Repair","MECP2 regulates n
euronal receptors and channels","FGFR1 mutant receptor activation","RUNX2 regulates genes involved in cell migration","IRS-mediated signalling","Mitotic Anaphase","Synthesis of PC","Interleukin-12 sig
naling","MyD88 cascade initiated on plasma membrane","Gastrin-CREB signalling pathway via PKC and MAPK","Pregnenolone biosynthesis","Estrogen biosynthesis","STAT5 activation downstream of FLT3 ITD mut
ants","Synthesis of PIPs at the plasma membrane","Endogenous sterols","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Post NMDA receptor activation events","Ce
ntrosome maturation","STAT6-mediated induction of chemokines","Amine ligand-binding receptors","Translation of structural proteins","Nucleotide-like (purinergic) receptors","Biogenic amines are oxidat
ively deaminated to aldehydes by MAOA and MAOB","Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3","Assembly of Viral Components at the Budding Site","Cy
clin D associated events in G1","EPH-ephrin mediated repulsion of cells","SARS-CoV-1 Genome Replication and Transcription","Defective F8 cleavage by thrombin","Biosynthesis of D-series resolvins","Int
erleukin-1 signaling","The role of Nef in HIV-1 replication and disease pathogenesis","Signalling to ERKs","IRS-related events triggered by IGF1R","Transcription of E2F targets under negative control 
by DREAM complex","VEGFR2 mediated cell proliferation","Nuclear Envelope Breakdown","HDR through Homologous Recombination (HRR)","Acyl chain remodelling of PC","Sema4D in semaphorin signaling","Defect
ive GALK1 can cause Galactosemia II (GALCT2)","Regulation of PTEN gene transcription","Leishmania phagocytosis","Peptide ligand-binding receptors","Suppression of phagosomal maturation","Purinergic si
gnaling in leishmaniasis infection","Synthesis of Leukotrienes (LT) and Eoxins (EX)","Role of second messengers in netrin-1 signaling","APC/C:Cdc20 mediated degradation of mitotic proteins","Regulatio
n of TP53 Expression and Degradation","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of DPAn-3-derived protectins and resolvins","CYP2E1 reactions","Aromatic amines can be N-h
ydroxylated or N-dealkylated by CYP1A2","Biosynthesis of maresin-like SPMs","Signaling by cytosolic FGFR1 fusion mutants","PI3K Cascade","Separation of Sister Chromatids","Regulation of TP53 Activity 
through Phosphorylation","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","MAP kinase activation","EGFR Transactivation by Gastrin","Biosynthesis of DPAn-3-derived 
13-series resolvins","Biosynthesis of DPAn-3-derived maresins","Activation of AMPK downstream of NMDARs","Loss of proteins required for interphase microtubule organization from the centrosome","Muscar
inic acetylcholine receptors","Maturation of spike protein","Adenosine P1 receptors","Transport of HA trimer","NA tetramer and M2 tetramer from the endoplasmic reticulum to the Golgi Apparatus","Repli
cation of the SARS-CoV-1 genome","Dopamine receptors","TAK1 activates NFkB by phosphorylation and activation of IKKs complex","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS si
gnaling","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Signalling to RAS","Activation of NIMA Kinases N
EK9",NEK6,NEK7,"Homologous DNA Pairing and Strand Exchange","Prolonged ERK activation events","FCGR3A-mediated IL10 synthesis","Nuclear Envelope (NE) Reassembly","Sema4D mediated inhibition of cell at
tachment and migration","FCGR3A-mediated phagocytosis","Chemokine receptors bind chemokines","Inhibition of nitric oxide production","APC:Cdc20 mediated degradation of cell cycle proteins prior to sat
isfation of the cell cycle checkpoint","Regulation of TP53 Degradation","MAPK targets/ Nuclear events mediated by MAP kinases","Loss of Nlp from mitotic centrosomes","Ras activation upon Ca2+ influx t
hrough NMDA receptor","Nef Mediated CD4 Down-regulation","p38MAPK events","Presynaptic phase of homologous DNA pairing and strand exchange","ARMS-mediated activation","Initiation of Nuclear Envelope (
NE) Reformation","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","Activation of the AP-1 family of transcription factors","APC-Cdc20 mediated degradation of Nek2A","ERK/MAPK targets","ERKs are 
inactivated"}

> <broad_targets>
{ATP5A1,ATP5B,ATP5C1,HCK,HIBCH,PIK3CG,PIM1,STK17B,UGT3A1}

> <broad_moa>
{"polar auxin transport inhibitor"}

> <synonyms>
{quercetin,117-39-5,117395,Meletin,Sophoretin,Xanthaurine,Quercetine,Quercetol,"3,3',4',5,7-Pentahydroxyflavone","3,3',4',5,7Pentahydroxyflavone",Quercitin,Quertine,"2-(3,4-Dihydroxyphenyl)-3,5,7-trih
ydroxy-4H-chromen-4-one","2(3,4Dihydroxyphenyl)3,5,7trihydroxy4Hchromen4one","Flavin meletin","3,5,7,3',4'-Pentahydroxyflavone","3,5,7,3',4'Pentahydroxyflavone",Cyanidelo,T2174,1500672,Quercetin,QUERC
ETIN}

> <pdid>
PD001643

> <targets>
{"PI 3-K",Apoptosis,Autophagy,Mitophagy,PI3K,"Reactive Oxygen Species"}

> <classes>
{antioxidant. antineoplastic,anti-HIV,LD50(mouse) 159 mg/kg po,capillary protectant,Apoptosis,Autophagy,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB,PI3K/Akt/mTOR}

> <pubchem_cids>
{5280343}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 20 23  0  0  1  0            999 V2000
   -0.6010    4.3285    0.0000 C   0  0
    0.1500    3.0300    0.0000 C   0  0  2  0  0  0
    1.8400    3.0300    0.0000 C   0  0
    2.6900    1.5700    0.0000 C   0  0
    1.8400    0.1000    0.0000 C   0  0  1  0  0  0
    2.6900   -1.3600    0.0000 C   0  0  1  0  0  0
    4.1900   -1.3600    0.0000 C   0  0
    1.8400   -2.8200    0.0000 C   0  0
    2.5876   -4.1204    0.0000 O   0  0
    0.1500   -2.8200    0.0000 O   0  0
   -0.6900   -1.3600    0.0000 C   0  0  2  0  0  0
   -1.9100   -1.3600    0.0000 O   0  0
   -2.7600   -0.5000    0.0000 C   0  0  1  0  0  0
   -1.3725    0.0700    0.0000 C   0  0
   -2.7600    0.7100    0.0000 C   0  0
   -1.9100    1.5700    0.0000 C   0  0
   -0.6900    1.5700    0.0000 C   0  0  2  0  0  0
    0.1500    0.1000    0.0000 C   0  0  1  0  0  0
   -1.1700    0.6900    0.0000 O   0  0
   -2.1000    0.1500    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  2  0
  8 10  1  0
 11 10  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 17 16  1  1
 17  2  1  0
 17 18  1  0
 18  5  1  0
 18 11  1  0
 18 19  1  6
 19 20  1  0
 20 13  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23860

> <plate>
PLATE 006

> <well>
B3

> <supplier_cmpd_name>
Artemisinin

> <ctcr_id>
3173

> <supplier_cmpd_id>
T0392

> <smiles>
C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4

> <pd_targets>
{CYP2B6,CYP3A4,CDPK1,FTL,ALDH1A1,NR1I2,CYP1A2,HSD17B10,FFP,HPGD}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Transcription factor","Cytochrome P450",Kinase,Oxidoreductase,"Nuclear receptor",Transferase,"Cytochrome P450 family 2","Cytochrome P450 family 3","Protein Kinase","Nuc
lear hormone receptor subfamily 1","Cytochrome P450 family 1","Cytochrome P450 family 2B","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group I","Cytochrome P450 family 1A","Cytoch
rome P450 2B6","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group I member 2","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Nuclear hormone receptors","Eicosanoid turnover","CYP2 family: drug metabolising subset","CYP3 family","1I. Vitamin D receptor-like receptors","CYP1 family","Pros
taglandin synthases"}

> <pathway_reactome>
{Metabolism,"Vesicle-mediated transport","Metabolism of proteins","Biological oxidations","Metabolism of lipids","Membrane Trafficking","Post-translational protein modification","Metabolism of amino a
cids and derivatives","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","trans-Golgi Network Vesicle Budding",SUMOylation,"Branched-chain amino aci
d catabolism","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs","Golgi Associated Vesicle Biogenesis","Ethanol oxidation","SUMO E3 ligases SUMOylate target proteins",Xe
nobiotics,"Biosynthesis of maresins","SUMOylation of intracellular receptors","Biosynthesis of D-series resolvins","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydr
oxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
{CYP2B6}

> <broad_moa>
{"DNA synthesis inhibitor"}

> <synonyms>
{RESTW49,artemisinin,Qinghaosu,63968-64-9,63968649,Arteannuin,Artemisinine,Artemisine,(+)-Artemisinin,(+)Artemisinin,Huanghuahaosu,Artemisinina,"Qing Hau Sau",Artemisininum,UNII-9RMU91N5K2,UNII9RMU91N
5K2,CHEBI:223316,"Artemisinin (INN)",9RMU91N5K2,"NSC 369397",MFCD00081057,Qinghosu,"Quing Ha",T0392,1503042,Prestw-498,Artemisinin,ARTEMISININ}

> <pdid>
PD001100

> <targets>
{Akt,Ferroptosis,HCV,Parasite}

> <classes>
{antimalarial,Anti-infection,Apoptosis,PI3K/Akt/mTOR}

> <pubchem_cids>
{68827}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
   -1.8778    2.7573    0.0000 C   0  0
   -1.0947    1.4779    0.0000 N   0  0
    0.0000    0.6568    0.0000 C   0  0
   -0.6568   -0.6386    0.0000 C   0  0
   -1.8063   -1.3319    0.0000 C   0  0
   -0.8393    0.0000    0.0000 C   0  0
    0.9488    0.0000    0.0000 C   0  0
    1.8975   -0.8028    0.0000 C   0  0
    1.6421    0.6933    0.0000 C   0  0
    2.6654   -2.0798    0.0000 O   0  0
    4.1661   -2.0555    0.0000 C   0  0
    4.8945   -0.7443    0.0000 O   0  0
    4.9382   -3.3425    0.0000 C   0  0
    4.2067   -4.6529    0.0000 C   0  0
    2.7069   -4.6756    0.0000 O   0  0
    6.4389   -3.3181    0.0000 C   0  0
    7.2125   -4.6033    0.0000 C   0  0
    8.7123   -4.5759    0.0000 C   0  0
    9.4385   -3.2634    0.0000 C   0  0
    8.6649   -1.9783    0.0000 C   0  0
    7.1652   -2.0056    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  3  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23861

> <plate>
PLATE 006

> <well>
B4

> <supplier_cmpd_name>
L-Hyoscyamine

> <ctcr_id>
2596

> <supplier_cmpd_id>
T0962

> <smiles>
CN1C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3

> <pd_targets>
{CFTR,CHRM3,CHRM2,GPM3,CHRM4,CHRM1,CHRM5,MAPT,ACHE,ADRA2A,NACHRALPHA5,ADRA1D,HTR2C,SLC22A1,GLRA1,AMPC,LMNA,KDM4E,BLM,POLB}

> <pathway_gtopdb>
{"Ion channel","Membrane receptor","Other ion channel","Family A G protein-coupled receptor","Chloride channel","Small molecule receptor (family A GPCR)","Cystic fibrosis transmembrane conductance reg
ulator","Monoamine receptor","Acetylcholine receptor","Other cytosolic protein",Enzyme,Transporter,Hydrolase,"Ligand-gated ion channel","Electrochemical transporter","Nicotinic acetylcholine receptor"
,"SLC superfamily of solute carriers","Glycine receptor","SLC22 family of organic cation and anion transporters","Adrenergic receptor","Serotonin receptor","Other nuclear protein","Epigenetic regulato
r",Eraser,"Lysine demethylase","Jumonji domain-containing"}

> <pathway_chembl>
{"Ion channels",Receptors,"Other ion channels","G protein-coupled receptors","Chloride channels","Acetylcholine receptors (muscarinic)",CFTR,Enzymes,Transporters,"Acetylcholine turnover","SLC superfam
ily of solute carriers","Ligand-gated ion channels",Adrenoceptors,"5-Hydroxytryptamine receptors","SLC22 family of organic cation and anion transporters","Glycine receptors","Organic cation transporte
rs (OCT)","Chromatin modifying enzymes","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{Autophagy,"Signal Transduction",Macroautophagy,"Signaling by GPCR","Selective autophagy","GPCR ligand binding",Aggrephagy,"Class A/1 (Rhodopsin-like receptors)","Amine ligand-binding receptors","Musc
arinic acetylcholine receptors","Neuronal System",Metabolism,"Transport of small molecules","Transmission across Chemical Synapses","Metabolism of lipids","SLC-mediated transmembrane transport","Neuro
transmitter receptors and postsynaptic signal transmission","Phospholipid metabolism","Transport of bile salts and organic acids","metal ions and amine compounds","Activation of NMDA receptors and pos
tsynaptic events","Glycerophospholipid biosynthesis","Organic cation/anion/zwitterion transport","Post NMDA receptor activation events","Synthesis of PC","Organic cation transport","Activation of AMPK
 downstream of NMDARs",Adrenoceptors,"Serotonin receptors","Cell Cycle","DNA Repair",Mitotic,"DNA Double-Strand Break Repair","Base Excision Repair","M Phase","Homology Directed Repair","Resolution of
 Abasic Sites (AP sites)","Mitotic Metaphase and Anaphase","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Resolution of AP sites via the multiple-nucleotide patch repla
cement pathway","Mitotic Anaphase","HDR through Homologous Recombination (HRR)","PCNA-Dependent Long Patch Base Excision Repair","Nuclear Envelope (NE) Reassembly","Homologous DNA Pairing and Strand E
xchange","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{CHRM1,CHRM2,CHRM3,CHRM4}

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{L-Hyoscyamine,LHyoscyamine,51-55-8,51558,hyoscyamine,"Daturine (sulfate)",101-31-5,101315,"L-Hyoscyamine (sulfate)","LHyoscyamine (sulfate)","Tropine tropate;DL-Hyoscyamine","Tropine tropate;DLHyoscy
amine","(8-methyl-8-azabicyclo(3.2.1)octan-3-yl) 3-hydroxy-2-phenylpropanoate","(8methyl8azabicyclo(3.2.1)octan3yl) 3hydroxy2phenylpropanoate",1.alpha.H,"5.alpha.H-Tropan-3.alpha.-ol (.+/-.)-tropat","
5.alpha.HTropan3.alpha.ol (.+/.)tropat",S4014,Hyoscyamine}

> <pdid>
PD002296

> <targets>
{AChR,mAChR}

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

> <pubchem_cids>
{3661}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 85 85  0  0  0  0            999 V2000
   -1.6658    1.2332    0.0000 C   0  0
   -1.4013   -0.2433    0.0000 C   0  0
    0.0000   -0.7500    0.0000 C   0  0
    1.3000   -2.2500    0.0000 N   0  0
    1.3000   -3.7500    0.0000 C   0  0
    0.0011   -4.5002    0.0000 O   0  0
    2.6000   -4.5000    0.0000 C   0  0
    4.0786   -4.2424    0.0000 C   0  0
    5.0400   -5.3937    0.0000 O   0  0
    4.5956   -2.8335    0.0000 C   0  0
    3.9547   -2.0659    0.0000 C   0  0
    6.0742   -2.5759    0.0000 C   0  0
    7.0373   -3.7269    0.0000 C   0  0
    8.5158   -3.4693    0.0000 C   0  0
    9.1575   -4.2363    0.0000 C   0  0
    2.6000   -6.0000    0.0000 N   0  0
    1.3011   -6.7502    0.0000 C   0  0
    3.9000   -6.7500    0.0000 C   0  0
    3.9000   -8.2500    0.0000 O   0  0
    5.2000   -6.0000    0.0000 C   0  0
    6.1671   -4.8523    0.0000 C   0  0
    7.1516   -5.0273    0.0000 C   0  0
    5.8267   -3.9120    0.0000 C   0  0
    6.5000   -6.7500    0.0000 N   0  0
    6.5000   -8.2500    0.0000 C   0  0
    7.8000   -6.0000    0.0000 C   0  0
    7.8000   -5.0000    0.0000 O   0  0
    9.1000   -6.7500    0.0000 C   0  0
    9.1031   -8.2508    0.0000 C   0  0
   10.4039   -8.9994    0.0000 C   0  0
   10.4070  -10.4994    0.0000 C   0  0
   11.2691   -8.4979    0.0000 C   0  0
   10.4000   -6.0000    0.0000 N   0  0
   10.4000   -5.0000    0.0000 C   0  0
   11.7000   -6.7500    0.0000 C   0  0
   11.7000   -7.7500    0.0000 O   0  0
   13.0000   -6.0000    0.0000 C   0  0
   14.3013   -6.7478    0.0000 C   0  0
   15.6000   -5.9955    0.0000 C   0  0
   16.9005   -6.7428    0.0000 C   0  0
   15.5982   -4.9955    0.0000 C   0  0
   13.0000   -4.5000    0.0000 N   0  0
   11.7011   -3.7498    0.0000 C   0  0
   14.3000   -3.7500    0.0000 C   0  0
   15.1659   -4.2501    0.0000 O   0  0
   14.3000   -2.2500    0.0000 C   0  0
   13.0011   -1.4998    0.0000 C   0  0
   15.6000   -1.5000    0.0000 N   0  0
   15.6000    0.0000    0.0000 C   0  0
   16.8989    0.7502    0.0000 O   0  0
   14.3000    0.7500    0.0000 C   0  0
   13.0011   -0.0002    0.0000 C   0  0
   14.3000    2.2500    0.0000 N   0  0
   13.0000    3.0000    0.0000 C   0  0
   11.7011    2.2498    0.0000 O   0  0
   13.0000    4.5000    0.0000 C   0  0
   14.2982    5.2531    0.0000 C   0  0
   14.2961    6.7539    0.0000 C   0  0
   15.5935    7.5066    0.0000 C   0  0
   12.9957    7.5016    0.0000 C   0  0
   11.7000    5.2500    0.0000 N   0  0
   11.7000    6.7500    0.0000 C   0  0
   10.4000    4.5000    0.0000 C   0  0
   10.4000    3.0000    0.0000 O   0  0
    9.1000    5.2500    0.0000 C   0  0
    7.8000    4.5000    0.0000 N   0  0
    6.5000    5.2500    0.0000 C   0  0
    6.5000    6.7500    0.0000 O   0  0
    5.2000    4.5000    0.0000 C   0  0
    5.1969    2.9992    0.0000 C   0  0
    6.4946    2.2453    0.0000 C   0  0
    6.4916    0.7453    0.0000 C   0  0
    7.3619    2.7432    0.0000 C   0  0
    3.9000    5.2500    0.0000 N   0  0
    3.9000    6.7500    0.0000 C   0  0
    2.6000    4.5000    0.0000 C   0  0
    1.3011    5.2502    0.0000 O   0  0
    2.6000    3.0000    0.0000 C   0  0
    1.3000    2.2500    0.0000 N   0  0
    0.0011    3.0002    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.7054    0.2257    0.0000 O   0  0
    9.0969    6.7508    0.0000 C   0  0
    7.7968    7.4990    0.0000 C   0  0
   10.3946    7.5031    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  7 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 28 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 37 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 54 55  2  0
 54 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 58 60  1  0
 56 61  1  0
 61 62  1  0
 61 63  1  0
 63 64  2  0
 63 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 67 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 71 73  1  0
 69 74  1  0
 74 75  1  0
 74 76  1  0
 76 77  2  0
 76 78  1  0
 78 79  1  0
 79 80  1  0
 79 81  1  0
 81  3  1  0
 81 82  2  0
 65 83  1  0
 83 84  1  0
 83 85  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23862

> <plate>
PLATE 006

> <well>
B5

> <supplier_cmpd_name>
Cyclosporin A

> <ctcr_id>
3810

> <supplier_cmpd_id>
T0945

> <smiles>
CCC1NC(=O)C(C(O)C(C)C\C=C\C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)N(C)C(=O)C(NC(=O)C(CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C

> <pd_targets>
{ABCB1,ABCC2,NPSR1,ABCB11,NFO,APEX1,BLM,FTL,LMNA,NS1,POLB,GMNN,MAPT,PMP22,KMT2A,MEN1,PPIA,SLCO1B3,MTOR,SLCO1B1,FKBP1B,FPR1,CYP3A4,CYP3A43,CYP3A5,CYP3A7,FKBP1A,CYP2C19,PPID,FKBP4,PPP3CA,PPIB,ATP2A1,UGT
1A1,PPP3CC,REP,IL2,ABCB1B,ABCC1,CYP2C9,SLC10A1,ABCG2,UGT1A4,CACNA1C,TACR2,SLCO2B1,ABCC3,POL,ABCB1A,SLC10A2,PIK3CG,CAMLG,PPP3R2,PPIF}

> <pathway_gtopdb>
{Transporter,"Membrane receptor",Enzyme,"Unclassified protein","Other nuclear protein","Other cytosolic protein","Epigenetic regulator","Secreted protein","Ion channel","Primary active transporter","F
amily A G protein-coupled receptor",Hydrolase,Protease,Reader,Isomerase,"Electrochemical transporter",Kinase,"Cytochrome P450",Phosphatase,Transferase,"Voltage-gated ion channel","ATP-binding cassette
","Peptide receptor (family A GPCR)","Cysteine protease",Bromodomain,"SLC superfamily of solute carriers","Protein Kinase","Cytochrome P450 family 3","Cytochrome P450 family 2","Protein Phosphatase","
P-type ATPase","Voltage-gated calcium channel","ABCB subfamily","ABCC subfamily","Short peptide receptor (family A GPCR)","Cysteine protease CA clan","SLC21/SLCO family of organic anion transporting p
olypeptides","Atypical protein kinase group","N-formyl methionyl peptide receptor","Cytochrome P450 family 3A","Cytochrome P450 family 2C","Serine/threonine protein phosphatase","Calcium ATPase","SLC1
0 family of sodium-bile acid co-transporters","ABCG subfamily","Neuropeptide receptor","Cysteine protease C1A family","Atypical protein kinase PIKK family","Cytochrome P450 3A4","Cytochrome P450 2C19"
,"Cytochrome P450 2C9","Neurokinin receptor","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Transporters,Receptors,Enzymes,"Other protein targets","Ion channels","ATP-binding cassette transporter family","G protein-coupled receptors","Peptidyl-prolyl cis/trans isomerases","SLC superfamily o
f solute carriers","Kinases (EC 2.7.x.x)","Cytochrome P450","P-type ATPases","UDP glucuronosyltransferases (UGT)","Anti-infective targets","Voltage-gated ion channels","ABCB subfamily","ABCC subfamily
","Neuropeptide S receptor","SLCO family of organic anion transporting polypeptides",Atypical,"Formylpeptide receptors","CYP3 family","CYP2 family: drug metabolising subset","P2A P-type ATPases: Ca<su
p>2+</sup>-ATPases","Viral protein targets","SLC10 family of sodium-bile acid co-transporters","ABCG subfamily","Voltage-gated calcium channels","Tachykinin receptors","Lipid modifying kinases","Phosp
hatidyl inositol 3' kinase-related kinases (PIKK) family","Coronavirus (CoV) proteins",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","FRAP subfamily"}

> <pathway_reactome>
{Metabolism,Disease,"DNA Repair","Vesicle-mediated transport","Cell Cycle","Neuronal System","Developmental Biology","Gene expression (Transcription)","Muscle contraction","Signal Transduction","Cellu
lar responses to external stimuli","Extracellular matrix organization",Hemostasis,"Transport of small molecules","Protein localization","Abacavir transport and metabolism","Disorders of transmembrane 
transporters","Infectious disease","Metabolism of lipids","Base Excision Repair","DNA Double-Strand Break Repair","Membrane Trafficking",Mitotic,"Transmission across Chemical Synapses","Nervous system
 development","RNA Polymerase II Transcription","Cardiac conduction","Signaling by GPCR","Diseases of signal transduction by growth factor receptors and second messengers","Biological oxidations","Sig
naling by Nuclear Receptors","Cellular responses to stress","Collagen formation","Platelet homeostasis","Diseases of metabolism","SLC-mediated transmembrane transport","Insertion of tail-anchored prot
eins into the endoplasmic reticulum membrane","Abacavir transmembrane transport","ABC transporter disorders","Leishmania infection","Metabolism of steroids","Resolution of Abasic Sites (AP sites)","Ho
mology Directed Repair","trans-Golgi Network Vesicle Budding","M Phase","Mitotic G1 phase and G1/S transition","Neurotransmitter receptors and postsynaptic signal transmission","EGR2 and SOX10-mediate
d initiation of Schwann cell myelination","HIV Infection","Generic Transcription Pathway","Ion homeostasis","GPCR ligand binding","Signaling by TGF-beta Receptor Complex in Cancer","Biosynthesis of sp
ecialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","ESR-mediated signaling","Cellular response to heat stress","GPCR downstream signalling","Collagen biosynthesis and 
modifying enzymes","Platelet calcium homeostasis","Metabolic disorders of biological oxidation enzymes","SARS-CoV Infections","Fatty acid metabolism","Axon guidance","Transport of vitamins",nucleoside
s,"and related molecules","Phospholipid metabolism","Defective ABCC2 causes DJS","Leishmania parasite growth and survival","Bile acid and bile salt metabolism","Resolution of AP sites via the multiple
-nucleotide patch replacement pathway","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Golgi Associated Vesicle Biogenesis","Mitotic Metaphase and Anaphase","G1/S Transi
tion","Activation of NMDA receptors and postsynaptic events","HIV Life Cycle","Transcriptional Regulation by TP53","Class A/1 (Rhodopsin-like receptors)","Loss of Function of TGFBR1 in Cancer","Biosyn
thesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","HSF1-dependent transactivation","G alpha (i) signalling events","Reduction of cytosolic Ca++ levels","Defective UGT1A1 cause
s hyperbilirubinemia","SARS-CoV-2 Infection","Transcriptional regulation by RUNX1","Arachidonic acid metabolism","Defective UGT1A4 causes hyperbilirubinemia","NCAM signaling for neurite out-growth","T
ransport of organic anions","PI Metabolism","Anti-inflammatory response favouring Leishmania parasite infection","Synthesis of bile acids and bile salts","PCNA-Dependent Long Patch Base Excision Repai
r","HDR through Homologous Recombination (HRR)","Mitotic Anaphase","Activation of the pre-replicative complex","Post NMDA receptor activation events","Early Phase of HIV Life Cycle","Recycling of bile
 acids and salts","Regulation of TP53 Activity","Peptide ligand-binding receptors","TGFBR1 LBD Mutants in Cancer","Biosynthesis of maresins",Xenobiotics,"Attenuation phase","Opioid Signalling","SARS-C
oV-2 Genome Replication and Transcription","RUNX1 and FOXP3 control the development of regulatory T lymphocytes (Tregs)","Synthesis of Leukotrienes (LT) and Eoxins (EX)","NCAM1 interactions","Synthesi
s of PIPs at the plasma membrane","ADORA2B mediated anti-inflammatory cytokines production","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Homologous DNA Pairing and Strand Ex
change","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Reverse Transcription of HIV RNA","Regulation of TP53 Expression and Degradation","Formyl peptide receptors bind f
ormyl peptides and many other ligands","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","DARPP-32 events","Replication of the SARS-CoV-2 genome","Tachykinin receptors bind tachykinins","Presynap
tic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation","Minus-strand DNA synthesis","Regulation of TP53 Degradation"}

> <broad_targets>
{ABCB11,CAMLG,FPR1,PPIA,PPIF,PPP3CA,PPP3R2,SLC10A1,SLCO1B1,SLCO1B3}

> <broad_moa>
{"calcineurin inhibitor"}

> <synonyms>
{"cyclosporin A",cyclosporine,"Cyclosporine A",Cyclosporin,59865-13-3,59865133,"Antibiotic S 7481F1","Ciclosporin A",SR-01000075490,SR01000075490,NSC290193,NSC-290193,"Sandimmune (TN)","Restasis (TN)"
,83602-39-5,83602395,"Gengraf (TN)","Cyclosporin A, Tolypocladium inflatum",1101,1502202,"Cyclosporin A",CYCLOSPORINE}

> <pdid>
PD001363

> <targets>
{}

> <classes>
{immunosuppressant}

> <pubchem_cids>
{5280754}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 24 25  0  0  1  0            999 V2000
    7.7052    2.4566    0.0000 Na  0  3
    0.1194   -2.3933    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    2.2393   -0.8534    0.0000 C   0  0
    1.2135    0.3943    0.0000 S   0  0
    0.0000    1.2760    0.0000 C   0  0  2  0  0  0
   -0.8796    2.4866    0.0000 C   0  0  2  0  0  0
   -0.6422    3.9624    0.0000 N   0  0
    0.7599    4.4978    0.0000 C   0  0
    1.9236    3.5514    0.0000 O   0  0
    0.9982    5.9795    0.0000 C   0  0
    2.4003    6.5149    0.0000 C   0  0
    2.6407    7.9956    0.0000 C   0  0
    4.0431    8.5278    0.0000 C   0  0
    5.2052    7.5794    0.0000 C   0  0
    4.9649    6.0988    0.0000 C   0  0
    3.5625    5.5665    0.0000 C   0  0
   -2.0931    1.6049    0.0000 C   0  0
   -3.5746    1.8395    0.0000 O   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
   -1.6332   -2.2426    0.0000 C   0  0
   -1.0255   -3.6140    0.0000 O   0  5
   -3.1247   -2.0836    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  1
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  7 18  1  0
 18 19  2  0
 18 20  1  0
 20  6  1  0
 20 21  1  0
 21  3  1  0
 21 22  1  6
 22 23  1  0
 22 24  2  0
M  CHG  2   1   1  23  -1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23863

> <plate>
PLATE 006

> <well>
B6

> <supplier_cmpd_name>
Penicillin G sodium salt

> <ctcr_id>
4398

> <supplier_cmpd_id>
T0958

> <smiles>
[Na+].CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{69-57-8,69578,"Penicillin G sodium","Penicillin G sodium salt","Benzylpenicillin sodium",Crystapen,"American penicillin","Pencillin G sodium","Sodium benzylpenicillinate","Monosodium benzylpenicillin
","Benzylpenicillinic acid sodium sa",T0958,S4160,Prestw-1078,"Penicillin G Sodium"}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{101603129,23668834}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

123135  0  0  1  0            999 V2000
    7.3451    8.5526    0.0000 C   0  0
    7.3433    7.0526    0.0000 C   0  0
    8.6417    6.2999    0.0000 C   0  0  2  0  0  0
    9.9419    7.0479    0.0000 C   0  0
    8.6400    4.8000    0.0000 C   0  0  1  0  0  0
    7.4100    4.0000    0.0000 O   0  0
    7.4100    2.4100    0.0000 C   0  0  2  0  0  0
    7.4100    0.7000    0.0000 C   0  0
    6.1800    0.0000    0.0000 C   0  0  2  0  0  0
    4.9400    0.7000    0.0000 C   0  0
    4.9400    2.4100    0.0000 C   0  0  1  0  0  0
    3.7100    3.2100    0.0000 C   0  0
    2.4800    2.4100    0.0000 C   0  0
    1.2500    3.2100    0.0000 C   0  0
    1.2500    4.7100    0.0000 C   0  0
    0.0200    2.4100    0.0000 C   0  0  1  0  0  0
   -1.2647    3.1854    0.0000 O   0  0
   -1.2351    4.6859    0.0000 C   0  0  1  0  0  0
   -2.5181    5.4633    0.0000 C   0  0
   -2.4864    6.9630    0.0000 C   0  0  2  0  0  0
   -3.7717    7.7380    0.0000 O   0  0
   -5.0852    7.0137    0.0000 C   0  0
   -1.1719    7.6854    0.0000 C   0  0  1  0  0  0
   -1.1433    9.1860    0.0000 O   0  0
   -2.4280    9.9618    0.0000 C   0  0  1  0  0  0
   -2.4016   11.4616    0.0000 C   0  0
   -3.6873   12.2344    0.0000 C   0  0  2  0  0  0
   -3.6577   13.7349    0.0000 O   0  0
   -2.3446   14.4600    0.0000 C   0  0
   -4.9993   11.5074    0.0000 C   0  0  1  0  0  0
   -6.2849   12.2802    0.0000 O   0  0
   -5.0258   10.0076    0.0000 C   0  0  2  0  0  0
   -6.3378    9.2807    0.0000 C   0  0
   -3.7402    9.2348    0.0000 O   0  0
    0.1111    6.9081    0.0000 C   0  0  2  0  0  0
    1.4256    7.6306    0.0000 C   0  0
    0.0794    5.4085    0.0000 O   0  0
    0.0200    0.7000    0.0000 C   0  0  1  0  0  0
   -1.2767   -0.0540    0.0000 C   0  0
    1.2500    0.0000    0.0000 C   0  0
    1.2500   -1.6800    0.0000 C   0  0
    2.4800   -2.4800    0.0000 C   0  0
    2.4800   -4.1900    0.0000 C   0  0
    1.2500   -4.9900    0.0000 C   0  0
    1.2500   -6.5900    0.0000 O   0  0
    3.7100   -6.5900    0.0000 C   0  0  2  0  0  0
    4.9400   -7.5000    0.0000 C   0  0  2  0  0  0
    4.9371   -9.0000    0.0000 O   0  0
    6.1800   -6.5900    0.0000 C   0  0
    6.1800   -4.9900    0.0000 C   0  0
    4.9400   -4.1900    0.0000 C   0  0  1  0  0  0
    4.9400   -2.4800    0.0000 C   0  0
    3.6228   -1.7623    0.0000 O   0  0
    6.1800   -1.6800    0.0000 O   0  0
    3.7100   -4.9900    0.0000 C   0  0  2  0  0  0
    3.7100   -3.4900    0.0000 O   0  0
    7.5181   -7.2678    0.0000 C   0  0
    6.1800    3.2100    0.0000 O   0  0
    8.6400    1.6100    0.0000 C   0  0
    9.8600    2.4100    0.0000 C   0  0
    9.8600    4.0000    0.0000 C   0  0  2  0  0  0
   11.1798    4.7128    0.0000 C   0  0
   13.6805    8.1405    0.0000 C   0  0
   13.7048    9.6403    0.0000 O   0  0
   15.0161   10.3704    0.0000 C   0  0  1  0  0  0
   16.3017    9.5976    0.0000 C   0  0
   17.6139   10.3246    0.0000 C   0  0  2  0  0  0
   18.8986    9.5487    0.0000 O   0  0
   18.8700    8.0482    0.0000 C   0  0  1  0  0  0
   20.1530    7.2709    0.0000 C   0  0  2  0  0  0
   21.4676    7.9933    0.0000 C   0  0
   20.1213    5.7713    0.0000 O   0  0
   18.8068    5.0487    0.0000 C   0  0  2  0  0  0
   17.5238    5.8261    0.0000 C   0  0
   17.5555    7.3257    0.0000 C   0  0  2  0  0  0
   16.2702    8.1008    0.0000 O   0  0
   14.9567    7.3764    0.0000 C   0  0
   18.7772    3.5482    0.0000 O   0  0
   20.0619    2.7728    0.0000 C   0  0  1  0  0  0
   20.0619    1.0628    0.0000 C   0  0  1  0  0  0
   18.7652    0.3087    0.0000 C   0  0
   21.2919    0.3628    0.0000 C   0  0
   21.2919   -1.3172    0.0000 C   0  0
   22.5219   -2.1172    0.0000 C   0  0
   22.5219   -3.8272    0.0000 C   0  0
   21.2919   -4.6272    0.0000 C   0  0
   21.2919   -6.2272    0.0000 O   0  0
   23.7519   -6.2272    0.0000 C   0  0  2  0  0  0
   24.9819   -7.1372    0.0000 C   0  0  2  0  0  0
   24.9790   -8.6372    0.0000 O   0  0
   26.2219   -6.2272    0.0000 C   0  0
   26.2219   -4.6272    0.0000 C   0  0
   24.9819   -3.8272    0.0000 C   0  0  1  0  0  0
   24.9819   -2.1172    0.0000 C   0  0
   23.6648   -1.3995    0.0000 O   0  0
   26.2219   -1.3172    0.0000 O   0  0
   26.2219    0.3628    0.0000 C   0  0  1  0  0  0
   24.9819    1.0628    0.0000 C   0  0
   24.9819    2.7728    0.0000 C   0  0  1  0  0  0
   23.7519    3.5728    0.0000 C   0  0
   22.5219    2.7728    0.0000 C   0  0
   21.2919    3.5728    0.0000 C   0  0
   21.2919    5.0728    0.0000 C   0  0
   26.2219    3.5728    0.0000 O   0  0
   27.4519    2.7728    0.0000 C   0  0  1  0  0  0
   27.4519    1.0628    0.0000 C   0  0
   27.4519    4.3628    0.0000 O   0  0
   28.6819    5.1628    0.0000 C   0  0  2  0  0  0
   28.6836    6.6626    0.0000 C   0  0
   27.3860    7.4150    0.0000 C   0  0
   29.9838    7.4107    0.0000 C   0  0
   29.9019    4.3628    0.0000 C   0  0  1  0  0  0
   31.2217    5.0756    0.0000 C   0  0
   29.9019    2.7728    0.0000 C   0  0
   28.6819    1.9728    0.0000 C   0  0
   23.7519   -4.6272    0.0000 C   0  0  2  0  0  0
   23.7519   -3.1272    0.0000 O   0  0
   27.5600   -6.9050    0.0000 C   0  0
   17.6402   11.8243    0.0000 O   0  0
   16.3546   12.5971    0.0000 C   0  0  1  0  0  0
   16.3811   14.0969    0.0000 C   0  0
   15.0426   11.8702    0.0000 C   0  0  2  0  0  0
   13.7570   12.6430    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  6
  7  6  1  6
  7  8  1  0
  9  8  1  1
  9 10  1  0
 11 10  1  1
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  6
 18 17  1  1
 18 19  1  0
 19 20  1  0
 20 21  1  6
 21 22  1  0
 20 23  1  0
 23 24  1  1
 25 24  1  6
 25 26  1  0
 26 27  1  0
 27 28  1  1
 28 29  1  0
 27 30  1  0
 30 31  1  6
 30 32  1  0
 32 33  1  1
 32 34  1  0
 34 25  1  0
 23 35  1  0
 35 36  1  6
 35 37  1  0
 37 18  1  0
 16 38  1  0
 38 39  1  6
 38 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 46 45  1  1
 46 47  1  0
 47 48  1  1
 47 49  1  0
 49 50  2  3
 51 50  1  6
 51 52  1  0
 52 53  2  0
 52 54  1  0
 54  9  1  0
 51 55  1  0
 55 43  1  0
 55 46  1  0
 55 56  1  6
 49 57  1  0
 11 58  1  0
 58  7  1  0
  7 59  1  0
 59 60  2  3
 60 61  1  0
 61  5  1  0
 61 62  1  1
 63 64  1  0
 65 64  1  6
 65 66  1  0
 66 67  1  0
 67 68  1  1
 69 68  1  1
 69 70  1  0
 70 71  1  6
 70 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 69  1  0
 75 76  1  6
 76 77  1  0
 73 78  1  1
 79 78  1  6
 79 80  1  0
 80 81  1  6
 80 82  1  0
 82 83  2  0
 83 84  1  0
 84 85  2  0
 85 86  1  0
 86 87  1  0
 88 87  1  1
 88 89  1  0
 89 90  1  1
 89 91  1  0
 91 92  2  3
 93 92  1  6
 93 94  1  0
 94 95  2  0
 94 96  1  0
 97 96  1  1
 97 98  1  0
 99 98  1  1
 99100  1  0
100101  1  0
101102  2  0
102 79  1  0
102103  1  0
 99104  1  0
105104  1  1
105106  1  0
106 97  1  0
105107  1  0
107108  1  0
108109  1  6
109110  1  0
109111  1  0
108112  1  0
112113  1  1
112114  1  0
114115  2  3
115105  1  0
 93116  1  0
116 85  1  0
116 88  1  0
116117  1  6
 91118  1  0
 67119  1  0
119120  1  0
120121  1  6
120122  1  0
122 65  1  0
122123  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23864

> <plate>
PLATE 006

> <well>
B7

> <supplier_cmpd_name>
Abamectin

> <ctcr_id>
15277

> <supplier_cmpd_id>
T0956

> <smiles>
CC[C@H](C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\C=C(/C)\[C@@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@@H](O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)\C=C\C=C\6/CO[C@@H]7[C@H](O)C(=C[C@@H](C(=O)O3)[C@]67O)C)O2)C=
C[C@@H]1C.CO[C@H]8C[C@H](O[C@H]9[C@H](C)O[C@H](C[C@@H]9OC)O[C@H]%10[C@@H](C)\C=C\C=C\%11/CO[C@@H]%12[C@H](O)C(=C[C@@H](C(=O)O[C@H]%13C[C@@H](C\C=C\%10/C)O[C@@]%14(C%13)O[C@H](C(C)C)[C@@H](C)C=C%14)[C@
]%11%12O)C)O[C@@H](C)[C@@H]8O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Abamectin,"Avermectin B1a-Avermectin B1b mixt.",HY-15311,"Avermectin B1","Avermectin B1"}

> <pdid>
PD036188

> <targets>
{Antibiotic,Autophagy,Parasite}

> <classes>
{Anti-infection,Autophagy}

> <pubchem_cids>
.

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 12 12  0  0  1  0            999 V2000
    4.0097   -3.2952    0.0000 O   0  0
    3.1255   -2.0835    0.0000 C   0  0
    1.6332   -2.2426    0.0000 C   0  0
    1.0255   -3.6140    0.0000 O   0  0
    0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
    1.2135    0.3943    0.0000 O   0  0
    0.0000    1.2760    0.0000 C   0  0
    0.0000    2.7760    0.0000 O   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6317   -2.2458    0.0000 O   0  0
   -2.6401    0.8578    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  3  1  6
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  3
 10  5  1  0
 10 11  1  0
  9 12  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23865

> <plate>
PLATE 006

> <well>
B8

> <supplier_cmpd_name>
L(+)-Ascorbic acid

> <ctcr_id>
5098

> <supplier_cmpd_id>
T0928

> <smiles>
OCC(O)[C@H]1OC(=O)C(=C1O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SR-05000001815,SR05000001815,"L-Ascorbic Acid, Free Acid","LAscorbic Acid, Free Acid",Spectrum_000170,Spectrum000170,Spectrum-000170,"Spectrum 000170",SpecPlus_000867,SpecPlus000867,SpecPlus-000867,"
SpecPlus 000867",Spectrum2_001948,Spectrum2001948,Spectrum2-001948,"Spectrum2 001948",Spectrum3_000228,Spectrum3000228,Spectrum3-000228,"Spectrum3 000228",Spectrum4_001906,Spectrum4001906,Spectrum4-00
1906,"Spectrum4 001906",Spectrum5_000592,Spectrum5000592,Spectrum5-000592,"Spectrum5 000592",BSPBio_001875,BSPBio001875,BSPBio-001875,"BSPBio 001875",KBioGR_002498,KBioGR002498,KBioGR-002498,"KBioGR 0
02498",KBioSS_000650,KBioSS000650,KBioSS-000650,"KBioSS 000650",(r)-5-(1,(r)5(1,2-dihydroxy-ethyl)-3,2dihydroxyethyl)3,4-dihydroxy-5h-furan-2,4dihydroxy5hfuran2,T0928,1502230,"L(+)-Ascorbic acid","ASC
ORBIC ACID"}

> <pdid>
PD000091

> <targets>
{}

> <classes>
{antiviral,antiscorbutic}

> <pubchem_cids>
{54676536}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  9  9  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23866

> <plate>
PLATE 006

> <well>
B9

> <supplier_cmpd_name>
Nicotinamide

> <ctcr_id>
809

> <supplier_cmpd_id>
T0934

> <smiles>
NC(=O)c1cccnc1

> <pd_targets>
{SIRT2,SIRT1,SIRT3,HST2,PARP1,FAAH,SIRT5,SIR2RP1,SARM1}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Eraser,Transferase,Hydrolase,"Histone deacetylase","HDAC class III"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Poly ADP-ribose polymerases","Endocannabinoid turnover","3.5.1.- Histone deacetylases (HDACs)","<i>N</i>-Acylethanolamine turnover"}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)",Disease,Metabolism,"Organelle biogenesis and maintenance","Immune System",Mitotic,"RNA Polymerase II Transcription","Infectious disease","Metabolism of 
lipids","Mitochondrial biogenesis","Innate Immune System","M Phase","Generic Transcription Pathway","Influenza Infection","Fatty acid metabolism","Transcriptional activation of mitochondrial biogenesi
s","Toll-like Receptor Cascades","Mitotic Metaphase and Anaphase","FOXO-mediated transcription","Influenza Viral RNA Transcription and Replication","Arachidonic acid metabolism","Toll Like Receptor 4 
(TLR4) Cascade","Mitotic Anaphase","Regulation of FOXO transcriptional activity by acetylation","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","vRNA Synthesis","MyD88
-independent TLR4 cascade","Nuclear Envelope (NE) Reassembly","TRIF(TICAM1)-mediated TLR4 signaling","Initiation of Nuclear Envelope (NE) Reformation","Activation of IRF3/IRF7 mediated by TBK1/IKK eps
ilon"}

> <broad_targets>
{BST1,LDHA,PARP1,SIRT5}

> <broad_moa>
{"protein synthesis stimulant"}

> <synonyms>
{"3 Pyridinecarboxamide",SR-01000721872,SR01000721872,"Nicotinsaureamid Jenapharm","EINECS 202-713-4","EINECS 2027134","Jenapharm, Nicotinsaureamid",nicotinamide,niacinamide,98-92-0,98920,3-Pyridineca
rboxamide,3Pyridinecarboxamide,"Nicotinic acid amide",pyridine-3-carboxamide,pyridine3carboxamide,"vitamin PP",Papulex,Ami,T0934,SAM001246860,1505397,Prestw-1449,Nicotinamide,CPD000058212,NIACINAMIDE}

> <pdid>
PD000511

> <targets>
{Endogenous Metabolite,Sirtuin}

> <classes>
{Vitamin B3,enzyme cofactor,anti-pellagra,Cell Cycle/DNA Damage,Epigenetics,Metabolic Enzyme/Protease}

> <pubchem_cids>
{936}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 13 12  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   11.6999    2.2500    0.0000 O   0  0
   12.9992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23867

> <plate>
PLATE 006

> <well>
B10

> <supplier_cmpd_name>
Azelaic acid

> <ctcr_id>
2641

> <supplier_cmpd_id>
T0926

> <smiles>
OC(=O)CCCCCCCC(O)=O

> <pd_targets>
{SLC22A6,FFP,NFKB1,TSHR,LMNA,PMP22,TRXB,AKR1D1,SRD5A2,TYR,POLA,LEF}

> <pathway_gtopdb>
{Transporter,"Electrochemical transporter","SLC superfamily of solute carriers","SLC22 family of organic cation and anion transporters",Enzyme,"Other cytosolic protein","Membrane receptor","Other nucl
ear protein","Unclassified protein",Transferase,"Family A G protein-coupled receptor",Oxidoreductase,"Peptide receptor (family A GPCR)","Glycohormone receptor",Protease,"Metallo protease","Metallo pro
tease MAE clan","Metallo protease M34 family"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC22 family of organic cation and anion transporters","Organic anion transporters (OATs)",Receptors,Enzymes,"G protein-coupled receptors","1.-.-.- 
Oxidoreductases","Glycoprotein hormone receptors"}

> <pathway_reactome>
{"Transport of small molecules","SLC-mediated transmembrane transport","Transport of bile salts and organic acids","metal ions and amine compounds","Organic cation/anion/zwitterion transport","Organic
 anion transport","Immune System",Disease,"Cell Cycle","Developmental Biology",Metabolism,"Cytokine Signaling in Immune system","Infectious disease",Mitotic,"Nervous system development","Metabolism of
 lipids","Metabolism of amino acids and derivatives","Signaling by Interleukins","Leishmania infection","M Phase","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Metabolism of steroi
ds","Melanin biosynthesis","Interleukin-1 family signaling","Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","Bile acid and bile salt metabolism","Metabolism of steroid hormo
nes","Interleukin-1 signaling","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","Synthesis of bile acids and bile salts","Androgen biosynthesis","MAP3K8 (TPL2)-d
ependent MAPK1/3 activation","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Synthesis of bile acids and bile salts via 24-hydroxycholesterol","Initiation
 of Nuclear Envelope (NE) Reformation","Uptake and actions of bacterial toxins","Uptake and function of anthrax toxins"}

> <broad_targets>
{HBB}

> <broad_moa>
{}

> <synonyms>
{"azelaic acid","NONANEDIOIC ACID",123-99-9,123999,Finacea,"Anchoic acid",Azelex,"1,7-Heptanedicarboxylic acid","1,7Heptanedicarboxylic acid","Lepargylic acid",Skinoren,"1,9-Nonanedioic acid","1,9Nona
nedioic acid","Heptanedicarboxylic acid","n-Nonanedioic acid","nNonanedioic acid","Emerox 1110",Eme,T3732,T0926,T4734,T4795,1500648,"Sebacic acid","Azelaic acid","Suberic acid","Pimelic acid","AZELAIC
 ACID"}

> <pdid>
PD000120

> <targets>
{}

> <classes>
{"antiproliferative agent",antiacne}

> <pubchem_cids>
{19347555,2266}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 27 29  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 O   0  0
   -2.5981    6.0000    0.0000 N   0  0
   -3.8972    5.2500    0.0000 C   0  0
   -5.1962    6.0000    0.0000 O   0  0
   -3.8971    3.7500    0.0000 N   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8963    0.7469    0.0000 C   0  0
   -3.8941   -0.7539    0.0000 C   0  0  1  0  0  0
   -2.5938   -1.5017    0.0000 O   0  0
   -5.1923   -1.5070    0.0000 C   0  0  1  0  0  0
   -6.4927   -0.7593    0.0000 O   0  0
   -5.1902   -3.0078    0.0000 C   0  0  1  0  0  0
   -3.8899   -3.7556    0.0000 O   0  0
   -6.4884   -3.7609    0.0000 C   0  0
   -6.4863   -5.2609    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  3
 13  6  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  0
 14 24  1  0
 24  4  2  0
 24 25  1  0
 25 26  2  0
 26  2  1  0
 26 27  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23868

> <plate>
PLATE 006

> <well>
B11

> <supplier_cmpd_name>
Riboflavin

> <ctcr_id>
3699

> <supplier_cmpd_id>
T0937

> <smiles>
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@@H](O)[C@@H](O)[C@@H](O)CO)c2cc1C

> <pd_targets>
{BRCA1,ALDH1A1,KMT2A,MEN1,HSD17B10,CYP2C19,LEF,CYP2D6,KDM4E,CASP1,ALD,CYP1A2,CASP7,IMPA1,MAPK1,GROES,GROL,CYP3A4,HPGD,ALOX15,RECQL,TST,RIBC,HBB,MAPT,HTT,LMNA}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Oxidoreductase,Reader,"Cytochrome P450",Protease,Eraser,Bromodomain,"Cytochrome P450 family 2","Metallo protease","Lysine demethylase","Cysteine protease","Cytochrome P4
50 family 1","Cytochrome P450 family 2C","Metallo protease MAE clan","Cytochrome P450 family 2D","Jumonji domain-containing","Cysteine protease CD clan","Cytochrome P450 family 1A","Cytochrome P450 2C
19","Metallo protease M34 family","Cytochrome P450 2D6","Cysteine protease C14 family","Cytochrome P450 1A1","Unclassified protein","Secreted protein","Other cytosolic protein","Other nuclear protein"
,Hydrolase,Kinase,Transferase,"Protein Kinase","Cytochrome P450 family 3","CMGC protein kinase group","Cytochrome P450 family 3A","CMGC protein kinase MAPK family","Cytochrome P450 3A4","CMGC protein 
kinase ERK1"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","Chromatin modifying enzymes","Peptidases and proteinases","CYP2 family: drug metabolising subset","1.14.11.- Histone demethylases","CD: Cysteine (C) Peptidases","CYP1 famil
y","C14: Caspase","Inositol phosphate turnover","Kinases (EC 2.7.x.x)","Eicosanoid turnover","Inositol monophosphatase","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP3 family","Prostaglandin syn
thases",Lipoxygenases,"Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"DNA Repair",Metabolism,Disease,"Gene expression (Transcription)","Programmed Cell Death","DNA Double-Strand Break Repair","Biological oxidations","Metabolism of amino acids and derivatives","Infecti
ous disease","RNA Polymerase II Transcription",Apoptosis,"Homology Directed Repair","Phase I - Functionalization of compounds","Branched-chain amino acid catabolism","Uptake and actions of bacterial t
oxins","Generic Transcription Pathway","Intrinsic Pathway for Apoptosis","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Ethanol oxidation","Cytochrome P450 - arranged b
y substrate type","Uptake and function of anthrax toxins","Transcriptional Regulation by TP53","Apoptotic factor-mediated response","HDR through Homologous Recombination (HRR)",Xenobiotics,"TP53 Regul
ates Transcription of Cell Death Genes","Cytochrome c-mediated apoptotic response","Homologous DNA Pairing and Strand Exchange","CYP2E1 reactions","TP53 Regulates Transcription of Caspase Activators a
nd Caspases","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Activation of caspases through apoptosome-mediated cleavage","Presynaptic phase of homologous DNA pairing and strand ex
change","Immune System","Neuronal System","Cell Cycle","Inositol phosphate metabolism","Innate Immune System","Metabolism of lipids","Transmission across Chemical Synapses",Mitotic,"Synthesis of IP2",
IP,"and Ins in the cytosol","Toll-like Receptor Cascades","Biosynthesis of specialized proresolving mediators (SPMs)","Sulfur amino acid metabolism","Neutrophil degranulation","Neurotransmitter recept
ors and postsynaptic signal transmission","M Phase","Toll Like Receptor 5 (TLR5) Cascade","Biosynthesis of DHA-derived SPMs","Biosynthesis of DPA-derived SPMs","Degradation of cysteine and homocystein
e","Activation of NMDA receptors and postsynaptic events","Transcriptional Regulation by MECP2","Mitotic Metaphase and Anaphase","MyD88 cascade initiated on plasma membrane","Biosynthesis of maresins"
,"Biosynthesis of D-series resolvins","Biosynthesis of DPAn-3 SPMs","Sulfide oxidation to sulfate","Post NMDA receptor activation events","Regulation of MECP2 expression and activity","Mitotic Anaphas
e","MAP kinase activation","Biosynthesis of maresin-like SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins","Activation of AMPK downstream of NMDARs","Nuclear Envelope (NE) Reassembly","M
APK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclear Envelope (NE) Reformation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{BLVRB,RFK}

> <broad_moa>
{"vitamin B"}

> <synonyms>
{SR-05000001670,SR05000001670,CAS-83-88-5,CAS83885,"Riboflavin, USP grade",Spectrum2_000660,Spectrum2000660,Spectrum2-000660,"Spectrum2 000660",SCHEMBL7707,BSPBio_002264,BSPBio002264,BSPBio-002264,"BS
PBio 002264",SPECTRUM1505347,SPBio_000699,SPBio000699,SPBio-000699,"SPBio 000699",CHEMBL1397833,CHEBI:95299,HMS1922F06,HMS2093D07,Pharmakon1600-01505347,Pharmakon160001505347,TNP00212,ZINC1532585,ANW-
43762,ANW43762,CCG-40022,CCG40022,NSC758973,T0937,1505347,Riboflavin,RIBOFLAVIN}

> <pdid>
PD000920

> <targets>
{Endogenous Metabolite}

> <classes>
{Vitamin B2,Vitamin cofactor,LD50(rat) 560 mg/kg ip,Metabolic Enzyme/Protease}

> <pubchem_cids>
{6759}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 24 26  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3032    3.7490    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.1882    2.6401    0.0000 O   0  0
   -3.6065    0.0000    0.0000 C   0  0  2  0  0  0
   -2.7248   -1.2135    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
   -4.9999   -0.6697    0.0000 C   0  0  2  0  0  0
   -5.0761   -2.1678    0.0000 C   0  0
   -6.2788    0.1140    0.0000 C   0  0
   -6.2396    1.6135    0.0000 C   0  0
   -7.5185    2.3973    0.0000 O   0  0
   -4.9213    2.3293    0.0000 C   0  0
   -3.6424    1.5455    0.0000 C   0  0
   -2.3492    2.3081    0.0000 O   0  0
   -2.3624    3.8081    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  2  0
 11  9  1  6
 11 12  1  0
 12 13  1  0
 13  8  1  0
 13 14  2  0
 14  3  1  0
 14 15  1  0
 11 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  3
 22 11  1  0
 22 23  1  0
 23 24  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23869

> <plate>
PLATE 006

> <well>
C2

> <supplier_cmpd_name>
Griseofulvin

> <ctcr_id>
5526

> <supplier_cmpd_id>
T1382

> <smiles>
COc1cc(OC)c2C(=O)[C@]3(Oc2c1Cl)[C@H](C)CC(=O)C=C3OC

> <pd_targets>
{HSD17B10,KDM4E,ALDH1A1,TSHR,CYP3A4,HPGD,SLC22A1,CYP51A1,TUB2,KRT12,HTT,HIF1A}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Membrane receptor",Transporter,"Unclassified protein","Transcription factor",Oxidoreductase,Eraser,"Family A G protein-coupled receptor",Protease,"Cytochrome P450","Ele
ctrochemical transporter","Lysine demethylase","Peptide receptor (family A GPCR)","Cysteine protease","Cytochrome P450 family 3","SLC superfamily of solute carriers","Cytochrome P450 family 51","Small
 molecule receptor (family A GPCR)","Jumonji domain-containing","Glycohormone receptor","Cysteine protease CA clan","Cytochrome P450 family 3A","SLC22 family of organic cation and anion transporters",
"Cytochrome P450 family 51A","Monoamine-derivative receptor (family A GPCR)","Cysteine protease C1A family","Cytochrome P450 3A4","Cytochrome P450 51A1","Melatonin receptor"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Chromatin modifying enzymes","G protein-coupled receptors","Cytochrome P450","Eicosanoid turnover","SLC superfamily of solute carriers","Catalytic receptors","1.14.11.
- Histone demethylases","Glycoprotein hormone receptors","CYP3 family","Prostaglandin synthases","SLC22 family of organic cation and anion transporters",CYP39,"CYP46 and CYP51 families","Receptor guan
ylyl cyclase (RGC) family","Organic cation transporters (OCT)","Nitric oxide (NO)-sensitive (soluble) guanylyl cyclase"}

> <pathway_reactome>
{Metabolism,Disease,"Transport of small molecules","Developmental Biology","Gene expression (Transcription)","Cellular responses to external stimuli","Metabolism of amino acids and derivatives","Biolo
gical oxidations","Infectious disease","Metabolism of lipids","SLC-mediated transmembrane transport",Keratinization,"RNA Polymerase II Transcription","Cellular responses to stress","Branched-chain ami
no acid catabolism","Phase I - Functionalization of compounds","Leishmania infection","Biosynthesis of specialized proresolving mediators (SPMs)","Transport of bile salts and organic acids","metal ion
s and amine compounds","Formation of the cornified envelope","Generic Transcription Pathway","Cellular response to hypoxia","Ethanol oxidation","Leishmania parasite growth and survival","Biosynthesis 
of DHA-derived SPMs","Organic cation/anion/zwitterion transport","Cytochrome P450 - arranged by substrate type","Transcriptional Regulation by MECP2","Oxygen-dependent proline hydroxylation of Hypoxia
-inducible Factor Alpha","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of maresins","Biosynthesis of D-series resolvins","Organic cation transport","Endogenous ste
rols","Regulation of MECP2 expression and activity","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{KRT12}

> <broad_moa>
{"tubulin polymerization inhibitor"}

> <synonyms>
{griseofulvin,126-07-8,126078,(+)-Griseofulvin,(+)Griseofulvin,Amudane,Fulvicin,Grisactin,Grisefuline,Griseofulvina,Griseofulvinum,Grizeofulvin,Grifulvin,Grisofulvin,Spirofulvin,Fulcin,Grysio,Lamoryl,
Likuden,Griseofulvine,Poncyl,"Curling factor",Grisovin,Griseofulv,T1382,SAM002589940,200046,Prestw-226,Griseofulvin,CPD000718755,GRISEOFULVIN}

> <pdid>
PD002235

> <targets>
{}

> <classes>
{"inhibits mitosis in metaphase",antifungal}

> <pubchem_cids>
{441140}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 14 13  0  0  0  0            999 V2000
    2.6000   -1.5000    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3011   -0.7502    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.5000    0.7500    0.0000 N   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6992    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  2  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23870

> <plate>
PLATE 006

> <well>
C3

> <supplier_cmpd_name>
Panthenol

> <ctcr_id>
3493

> <supplier_cmpd_id>
T1390

> <smiles>
CC(C)(CO)C(O)C(=O)NCCCO

> <pd_targets>
{AMPC}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{DLPanthenol,panthenol,16485-10-2,16485102,DL-Pantothenol,DLPantothenol,"DL-Pantothenyl alcohol","DLPantothenyl alcohol","2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide","2,4DihydroxyN(3hydr
oxypropyl)3,3dimethylbutanamide",Panthenolum,Pantenol,Pantenolo,"(+-)-Pantothenyl alcohol","(+)Pantothenyl alcohol",Butanamide,2,4-dihydroxy-N-(3-hydroxypropyl)-3,4dihydroxyN(3hydroxypropyl)3,3-dim,3d
im,1505656,PANTHENOL}

> <pdid>
PD000345

> <targets>
{}

> <classes>
{"vitamin B5 precursor",radioprotectant}

> <pubchem_cids>
{4678}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 13 14  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13  2  1  0
 13  7  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23871

> <plate>
PLATE 006

> <well>
C4

> <supplier_cmpd_name>
4-Methylumbelliferone

> <ctcr_id>
3416

> <supplier_cmpd_id>
T1391

> <smiles>
CC1=CC(=O)Oc2cc(O)ccc12

> <pd_targets>
{AKR1B1,ALDH1A1,CA9,CA12,MAOB,HSD17B10,KDM4E,RMLC,GAA,CYP1A2,LMNA,HPGD,CASP1,CA1,CASP7,GLA,UGT1A1,HSD17B3}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other nuclear protein",Oxidoreductase,Lyase,Eraser,Isomerase,Hydrolase,"Cytochrome P450",Protease,Transferase,"Lysine demethylase","Cytochrome P450 family 1","Cysteine 
protease","Jumonji domain-containing","Cytochrome P450 family 1A","Cysteine protease CD clan","Cytochrome P450 1A1","Cysteine protease C14 family"}

> <pathway_chembl>
{Enzymes,"1.-.-.- Oxidoreductases","Carbonic anhydrases","Catecholamine turnover","Chromatin modifying enzymes","3.2.1.- Glycosidases","Cytochrome P450","Eicosanoid turnover","Peptidases and proteinas
es","UDP glucuronosyltransferases (UGT)","1.14.11.- Histone demethylases","CYP1 family","Prostaglandin synthases","CD: Cysteine (C) Peptidases","C14: Caspase"}

> <pathway_reactome>
{Metabolism,"Cellular responses to external stimuli",Disease,"Cell Cycle","Gene expression (Transcription)","Immune System","Programmed Cell Death","Metabolism of lipids","Biological oxidations","Cell
ular responses to stress","Reversible hydration of carbon dioxide","Metabolism of amino acids and derivatives","Diseases of metabolism",Mitotic,"RNA Polymerase II Transcription","Cytokine Signaling in
 Immune system",Apoptosis,"Metabolism of steroids","Phase I - Functionalization of compounds","Cellular response to hypoxia","Branched-chain amino acid catabolism","Diseases of carbohydrate metabolism
","M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","Generic Transcription Pathway","Signaling by Interleukins","Intrinsic Pathway for Apoptosis","Sphingolipid metabolism","Metabol
ic disorders of biological oxidation enzymes","Fatty acid metabolism","Metabolism of steroid hormones","Ethanol oxidation","Regulation of gene expression by Hypoxia-inducible Factor","Amine Oxidase re
actions","Glycogen storage diseases","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","Biosynthesis of DHA-derived SPMs","Transcriptional Regulation by TP53","Interleuki
n-12 family signaling","Apoptotic factor-mediated response","Glycosphingolipid metabolism","Defective UGT1A1 causes hyperbilirubinemia","Fatty acyl-CoA biosynthesis","Pregnenolone biosynthesis","Bioge
nic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Glycogen storage disease type II (GAA)",Xenobiotics,"Mitotic Anaphase","Biosynthesis of D-series resolvins","TP53 Regulates Transc
ription of Cell Death Genes","Interleukin-12 signaling","Cytochrome c-mediated apoptotic response","Synthesis of very long-chain fatty acyl-CoAs","Aromatic amines can be N-hydroxylated or N-dealkylate
d by CYP1A2","Nuclear Envelope (NE) Reassembly","TP53 Regulates Transcription of Caspase Activators and Caspases","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","
Activation of caspases through apoptosome-mediated cleavage","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{MAOA,MAOB}

> <broad_moa>
{"monoamine oxidase inhibitor"}

> <synonyms>
{RESTW90,4-methylumbelliferone,4methylumbelliferone,Hymecromone,90-33-5,90335,7-HYDROXY-4-METHYLCOUMARIN,7HYDROXY4METHYLCOUMARIN,7-Hydroxy-4-methyl-2H-chromen-2-one,7Hydroxy4methyl2Hchromen2one,Imecro
mone,beta-Methylumbelliferone,betaMethylumbelliferone,Cholestil,Mendiaxon,4-Methyl-7-hydroxycoumarin,4Methyl7hydroxycoumarin,Bilcolic,Bilicante,Cantabilin,Cantabiline,"Coumarin 4",C,T1391,Prestw-901,4
-Methylumbelliferone}

> <pdid>
PD000163

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5280567}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 23 24  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0  2  0  0  0
    1.3065    5.2506    0.0000 C   0  0
    0.0092    6.0037    0.0000 Cl  0  0
    2.6201    4.3892    0.0000 O   0  0
    3.6220    3.2729    0.0000 C   0  0  2  0  0  0
    5.1120    3.4303    0.0000 C   0  0
    5.7223    4.8005    0.0000 Cl  0  0
    2.8700    1.9751    0.0000 C   0  0  1  0  0  0
    3.4779    0.6038    0.0000 O   0  0
    1.4033    2.2893    0.0000 C   0  0  2  0  0  0
    0.6474    1.6345    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 Cl  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  1
  7  6  1  6
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  6
 12 13  1  0
 11 14  1  0
 14 15  1  1
 14 16  1  0
 16  7  1  0
 16 17  1  6
  5 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  6
 20 22  1  0
 22  3  1  0
 22 23  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23872

> <plate>
PLATE 006

> <well>
C5

> <supplier_cmpd_name>
Sucralose

> <ctcr_id>
3106

> <supplier_cmpd_id>
T1399

> <smiles>
OC[C@H]1O[C@H](O[C@]2(CCl)O[C@H](CCl)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1Cl

> <pd_targets>
{CA9,CA2}

> <pathway_gtopdb>
{Enzyme,Lyase}

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

> <pathway_reactome>
{"Cellular responses to external stimuli","Transport of small molecules","Cellular responses to stress","O2/CO2 exchange in erythrocytes","Cellular response to hypoxia","Erythrocytes take up carbon di
oxide and release oxygen","Regulation of gene expression by Hypoxia-inducible Factor"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{Sucralose,56038-13-2,56038132,Trichlorosucrose,Splenda,Aspasvit,"Acucar Light",Trichlorogalacto-sucrose,Trichlorogalactosucrose,"1',4,6'-Trichlorogalactosucrose","1',4,6'Trichlorogalactosucrose",UNII
-96K6UQ3ZD4,UNII96K6UQ3ZD4,"EINECS 259-952-2","EINECS 2599522","BRN 3654410",96K6UQ3ZD4,CHEBI:32159,CHEMBL3185084,DSSTox_CID_20245,DSSToxCID20245,DSSTox-CID-20245,"DSSTox CID 20245",DSSTox_RID_79,DSST
oxRID79,DSSTox-RID-79,"DSSTox RID 79",T1399,1505953,SUCRALOSE}

> <pdid>
PD000258

> <targets>
{Endogenous Metabolite}

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

> <pubchem_cids>
{71485}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 11 11  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  2  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10  4  1  0
 10 11  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23873

> <plate>
PLATE 006

> <well>
C6

> <supplier_cmpd_name>
L-Menthol

> <ctcr_id>
6546

> <supplier_cmpd_id>
T1407

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

> <pd_targets>
{TRPA1,TRPM8,CACNA1C,TRPV3,OPRK1,CACNA1A,CACNA1D,CACNA1F,CACNA1S,CACNB1,CACNB2,CACNB3,CACNB4}

> <pathway_gtopdb>
{"Ion channel","Membrane receptor","Voltage-gated ion channel","Family A G protein-coupled receptor","Transient receptor potential channel","Voltage-gated calcium channel","Peptide receptor (family A 
GPCR)","Short peptide receptor (family A GPCR)","Opioid receptor"}

> <pathway_chembl>
{"Ion channels",Receptors,"Voltage-gated ion channels","G protein-coupled receptors","Transient Receptor Potential channels","Voltage-gated calcium channels","Opioid receptors"}

> <pathway_reactome>
{"Transport of small molecules","Developmental Biology","Gene expression (Transcription)","Ion channel transport","Nervous system development","RNA Polymerase II Transcription","Stimuli-sensing channe
ls","Axon guidance","Generic Transcription Pathway","TRP channels","NCAM signaling for neurite out-growth","Transcriptional Regulation by MECP2","NCAM1 interactions","MECP2 regulates neuronal receptor
s and channels"}

> <broad_targets>
{OPRK1,TRPA1,TRPM8,TRPV3}

> <broad_moa>
{}

> <synonyms>
{ENTHOL(,l-Menthol,lMenthol,(-)-menthol,()menthol,2216-51-5,2216515,Levomenthol,l-(-)-Menthol,l()Menthol,Menthacamphor,Menthomenthol,"Peppermint camphor","(1R,2S,5R)-2-Isopropyl-5-methylcyclohexanol",
"(1R,2S,5R)2Isopropyl5methylcyclohexanol","U.S.P. Menthol",Levomentholum,"(1r,2s,5r)-(-)-menthol","(1r,2s,5r)()menthol","Menthol racemic",Hexahydrothymol,T1407,T2979,1503134,L-Menthol,DL-Menthol,MENTH
OL(-)}

> <pdid>
PD001064

> <targets>
{Endogenous Metabolite,TRP Channel}

> <classes>
{analgesic (topical),antipruritic agent,Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{16666}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 54 54  0  0  0  0            999 V2000
   17.9864   -1.8831    0.0000 O   0  0
   15.4864   -1.8831    0.0000 O   0  0
   -2.4289    1.3069    0.0000 C   0  0
   -1.2813    2.2727    0.0000 C   0  0
    0.1200    1.7661    0.0000 C   0  0
    0.8286   -0.0881    0.0000 O   0  0
    2.3067    0.1720    0.0000 C   0  0
    2.8197    1.5816    0.0000 O   0  0
    3.2718   -0.9774    0.0000 C   0  0
    2.7587   -2.3869    0.0000 C   0  0
    4.7499   -0.7172    0.0000 C   0  0
    5.7170    0.4305    0.0000 O   0  0
    7.1946    0.1678    0.0000 C   0  0
    7.7126    1.5755    0.0000 C   0  0
    9.1907    1.8309    0.0000 C   0  0
   10.6746    2.0500    0.0000 C   0  0
    8.2153    2.9446    0.0000 O   0  0
    8.6627    4.3763    0.0000 C   0  0
   10.1509    0.6785    0.0000 C   0  0
   11.6290    0.9339    0.0000 O   0  0
    9.6330   -0.7293    0.0000 C   0  0
   10.5932   -1.8817    0.0000 C   0  0
    8.1549   -0.9846    0.0000 O   0  0
    5.7150   -1.8666    0.0000 C   0  0
    5.2019   -3.2762    0.0000 C   0  0
    7.1931   -1.6065    0.0000 C   0  0
    8.1554   -2.7582    0.0000 O   0  0
    7.6401   -4.1677    0.0000 C   0  0
    6.1619   -4.4232    0.0000 O   0  0
    5.6440   -5.8309    0.0000 C   0  0
    4.1659   -6.0863    0.0000 C   0  0
    6.6042   -6.9833    0.0000 C   0  0
    8.0823   -6.7280    0.0000 C   0  0
    8.6002   -5.3202    0.0000 C   0  0
   10.0783   -5.0649    0.0000 O   0  0
    9.0407   -7.8830    0.0000 N   0  0
    8.5208   -9.2900    0.0000 C   0  0
   10.5192   -7.6302    0.0000 C   0  0
    7.7061   -0.1969    0.0000 C   0  0
    8.6431   -1.3683    0.0000 C   0  0
    8.1857    1.2243    0.0000 O   0  0
    6.7410    0.9525    0.0000 C   0  0
    7.2541    2.3620    0.0000 C   0  0
    8.7312    2.6227    0.0000 C   0  0
    6.2890    3.5114    0.0000 C   0  0
    4.8109    3.2512    0.0000 N   0  0
    4.2978    1.8417    0.0000 C   0  0
    3.8458    4.4006    0.0000 C   0  0
    4.3588    5.8102    0.0000 C   0  0
    2.3677    4.1405    0.0000 C   0  0
    1.4037    5.2897    0.0000 O   0  0
    1.8546    2.7310    0.0000 C   0  0
    3.2478    3.2869    0.0000 C   0  0
    1.5258    1.2675    0.0000 O   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 15 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 13  1  0
 11 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 28  1  0
 34 35  1  0
 33 36  1  0
 36 37  1  0
 36 38  1  0
 26 39  1  0
 39 40  1  0
 39 41  1  0
 39 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  1  0
 52  5  1  0
 52 53  1  0
 52 54  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23874

> <plate>
PLATE 006

> <well>
C7

> <supplier_cmpd_name>
Azithromycin dihydrate

> <ctcr_id>
6356

> <supplier_cmpd_id>
T1419

> <smiles>
O.O.CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC3OC(C)CC(C3O)N(C)C)C(C)(O)CC(C)CN(C)C(C)C(O)C1(C)O

> <pd_targets>
{LMNA,MLNR,CYP3A4,TSHR,PADI4}

> <pathway_gtopdb>
{"Other nuclear protein","Membrane receptor",Enzyme,"Family A G protein-coupled receptor","Cytochrome P450","Peptide receptor (family A GPCR)","Cytochrome P450 family 3","Short peptide receptor (famil
y A GPCR)","Cytochrome P450 family 3A","Glycohormone receptor","Motilin receptor","Cytochrome P450 3A4"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Cytochrome P450","3.5.3.15 Peptidyl arginine deiminases (PADI)","Motilin receptor","CYP3 family","Glycoprotein hormone receptors"}

> <pathway_reactome>
{"Cell Cycle","Signal Transduction",Metabolism,Disease,"Chromatin organization",Mitotic,"Signaling by GPCR","Metabolism of lipids","Infectious disease","Chromatin modifying enzymes","M Phase","GPCR li
gand binding","Biosynthesis of specialized proresolving mediators (SPMs)","Leishmania infection","Mitotic Metaphase and Anaphase","Class A/1 (Rhodopsin-like receptors)","Biosynthesis of DHA-derived SP
Ms","Leishmania parasite growth and survival","Mitotic Anaphase","Peptide ligand-binding receptors","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infection","Nuc
lear Envelope (NE) Reassembly","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines production","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{MLNR}

> <broad_moa>
{"bacterial 50S ribosomal subunit inhibitor"}

> <synonyms>
{117772-70-0,117772700,FT-0602890,FT0602890,S4147,"Azithromycin Dihydrate"}

> <pdid>
PD000892

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{21946473}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 22 25  0  0  1  0            999 V2000
    2.2090   -0.3353    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 O   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0  2  0  0  0
    2.7105   -0.7713    0.0000 O   0  0
    3.4192   -2.8384    0.0000 C   0  0
    4.4371   -3.9401    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  6
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15  5  1  0
 15  9  1  0
  6 16  1  0
 16  2  1  0
 16 17  1  1
 17 18  1  0
 18 19  1  0
 19  2  1  0
 19 20  1  1
 19 21  1  0
 21 22  3  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23875

> <plate>
PLATE 006

> <well>
C8

> <supplier_cmpd_name>
Ethynyl estradiol

> <ctcr_id>
908

> <supplier_cmpd_id>
T1424

> <smiles>
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#C

> <pd_targets>
{AR,ESR1,CYP2B6,ESR2,HTR4,SULT1A1,AOX1,CYP3A4,SHBG,PGR,ALOX15,CYP2B1,SLC6A3,ADORA3,SLC6A2,NR1I3,ADORA2A,OPRK1,UGT1A1,NR3C1,SLC6A4,ABCB11,OPRM1,SLC47A1,SLC22A2,SLC47A2,NR1I2}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Membrane receptor","Secreted protein",Transporter,"Nuclear receptor","Cytochrome P450","Family A G protein-coupled receptor",Transferase,Oxidoreductase,"Electrochemical
 transporter","Primary active transporter","Nuclear hormone receptor subfamily 3","Cytochrome P450 family 2","Small molecule receptor (family A GPCR)","Cytochrome P450 family 3","SLC superfamily of so
lute carriers","Nuclear hormone receptor subfamily 1","Peptide receptor (family A GPCR)","ATP-binding cassette","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 gro
up A","Cytochrome P450 family 2B","Monoamine receptor","Cytochrome P450 family 3A","SLC06 neurotransmitter transporter family","Nucleotide-like receptor (family A GPCR)","Nuclear hormone receptor subf
amily 1 group I","Short peptide receptor (family A GPCR)","ABCB subfamily","SLC47 family of multidrug and toxin extrusion transporters","SLC22 family of organic cation and anion transporters","Nuclear
 hormone receptor subfamily 3 group C member 4","Nuclear hormone receptor subfamily 3 group A member 1","Cytochrome P450 2B6","Nuclear hormone receptor subfamily 3 group A member 2","Serotonin recepto
r","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 3 group C member 3","Cytochrome P450 2B1","Adenosine receptor","Nuclear hormone receptor subfamily 1 group I member 3","Opioid receptor","N
uclear hormone receptor subfamily 3 group C member 1","Nuclear hormone receptor subfamily 1 group I member 2"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Nuclear hormone receptors","Cytochrome P450","G protein-coupled receptors","Eicosanoid turnover","SLC superfamily of solute carriers","UDP glucuronosyltransferases (UG
T)","ATP-binding cassette transporter family","Steroid hormone receptors","CYP2 family: drug metabolising subset","5-Hydroxytryptamine receptors","CYP3 family",Lipoxygenases,"SLC6 neurotransmitter tra
nsporter family","Adenosine receptors","1I. Vitamin D receptor-like receptors","Opioid receptors","ABCB subfamily","SLC47 family of multidrug and toxin extrusion transporters","SLC22 family of organic
 cation and anion transporters","3C. 3-Ketosteroid receptors","3A. Estrogen receptors","Monoamine transporter subfamily","Organic cation transporters (OCT)"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"Signal Transduction",Disease,"Neuronal System","Transport of small molecules","Metabolism of proteins","RNA Polymerase II Transcription","Biological oxid
ations","Intracellular signaling by second messengers","Infectious disease","Metabolism of vitamins and cofactors","Metabolism of lipids","Disorders of transmembrane transporters","Signaling by GPCR",
"Diseases of metabolism","Transmission across Chemical Synapses","SLC-mediated transmembrane transport","Post-translational protein modification","Generic Transcription Pathway","Phase I - Functionali
zation of compounds","PIP3 activates AKT signaling","Leishmania infection","Phase II - Conjugation of compounds","Metabolism of water-soluble vitamins and cofactors","Biosynthesis of specialized prore
solving mediators (SPMs)","SLC transporter disorders","GPCR ligand binding","Metabolic disorders of biological oxidation enzymes","Neurotransmitter clearance","Metabolism of steroids","GPCR downstream
 signalling","Transport of bile salts and organic acids","metal ions and amine compounds",SUMOylation,"Transcriptional regulation by RUNX2","Transcriptional regulation by RUNX1","Cytochrome P450 - arr
anged by substrate type","Negative regulation of the PI3K/AKT network","Leishmania parasite growth and survival","Cytosolic sulfonation of small molecules","Vitamins B6 activation to pyridoxal phospha
te","Biosynthesis of DHA-derived SPMs","Biosynthesis of DPA-derived SPMs","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Class A/1 (Rhodopsin-like receptors)","Defective SLC6A2 cau
ses orthostatic intolerance (OI)","Nuclear Receptor transcription pathway","Transcriptional Regulation by MECP2","Defective UGT1A1 causes hyperbilirubinemia","FOXO-mediated transcription","Serotonin c
learance from the synaptic cleft","Bile acid and bile salt metabolism","G alpha (i) signalling events","Organic cation/anion/zwitterion transport","SUMO E3 ligases SUMOylate target proteins","RUNX2 re
gulates bone development","RUNX1 regulates estrogen receptor mediated transcription",Xenobiotics,PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Anti-inflammatory response favouring Leishmania paras
ite infection","Biosynthesis of maresins","Biosynthesis of DPAn-3 SPMs","Nucleotide-like (purinergic) receptors","MECP2 regulates neuronal receptors and channels","FOXO-mediated transcription of oxida
tive stress","metabolic and neuronal genes","Synthesis of bile acids and bile salts","Opioid Signalling","Organic cation transport","SUMOylation of intracellular receptors","RUNX2 regulates osteoblast
 differentiation","CYP2E1 reactions","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of maresin-like SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins","Adenosine 
P1 receptors","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","G-protein activation"}

> <broad_targets>
{ESR1,ESR2,NR1I2}

> <broad_moa>
{"estrogen receptor agonist","estrogenic hormone"}

> <synonyms>
{"ethinyl estradiol",Ethynylestradiol,ETHINYLESTRADIOL,57-63-6,"Ethynyl estradiol",Ethinyloestradiol,Ginestrene,Estinyl,17-Ethinylestradiol,17alpha-Ethynylestradiol,"Progynon C",Ethinoral,Eticyclin,Et
icyclol,Etinestrol,Etinestryl,Etinoestryl,Etistradiol,Follicoral,Novestrol,Orestralyn,Spanestrin,Amenoron,Dyloform,Ertonyl,Estigyn,Estoral,Estorals,Ethidol,Inestra,Linoral,Lynoral,Menolyn,Oradiol,Prim
ogyn,Esteed,Neo-Estrone,"Primogyn C","Primogyn M",Nogest-S,Eston-E,Feminone,Palonyl,Perovex,17-Ethynylestradiol,"Diogyn E",Chee-O-Genf,Chee-O-Gen,"17-Ethinyl-3,17-estradiol",Ethynyloestradiol,"17-Ethi
nyl-3,17-oestradiol",17alpha-Ethinylestradiol,17-Ethynyloestradiol,"Estoral (Orion)","17alpha-Ethinyl estradiol",Etivex,Diognat-E,Diogyn-E,Ethinylestriol,Eticylol,Kolpolyn,Orestrayln,Ylestrol,Anovlar,
"Progynon M","Estradiol, 17-ethynyl-",17a-Ethynylestradiol,NSC-10973,"Ethinyl Estradiol (USP)",ethynyl-estradiol,17.alpha.-Ethinylestradiol,17.alpha.-Ethynylestradiol,17.alpha.-Ethynyloestradiol,Micro
follin,17a-Ethinylestradiol,UNII-423D2T571U,"17 alpha-ethinyestradiol","Ethinyl estradiol (USP)",MFCD00003690,Diprol,EE,CHEMBL691,"17-alpha-ethynyl estradiol",17.alpha.-Ethinyl-17.beta.-estradiol,Ethi
nyl-oestranol,17.alpha.-Ethynyl-17.beta.-oestradiol,Norinyl,MLS000028479,Aethinyloestradiolum,CHEBI:4903,EE2,EO,Estopherol,Prosexol,"Ethinyl E2",17.alpha.-Ethynylestradiol-l7.beta.,423D2T571U,17.alpha
.-Ethynyloestradiol-17.beta.,"Estoral (VAN)","(17beta)-17-ethynylestra-1(10),2,4-triene-3,17-diol","Aethinyoestradiol (German)",NCGC00091533-04,Etinilestradiol,Certostat,"Ethinylestradiol, 98",SMR0000
58319,Etinilestradiolo,DSSTox_CID_576,Aethinyoestradiol,Ethinylestradiolum,"Etinilestradiol (INN-Spanish)","EE(sub 2)","Ethinylestradiolum (INN-Latin)","Etinilestradiolo (DCIT)",17alpha-Ethynyloestrad
iol,DSSTox_RID_75668,17-alpha-Ethynylestradiol,DSSTox_GSID_20576,"17alpha-Ethynylestra-1,3,5(10)-triene-3,17beta-diol","17alpha-ethinyl-estra-1,3,5(10)-triene-3,17beta-diol","17-Ethynyl-3,17-dihydroxy
-1,3,5-oestratriene","19-Norpregna-1,3,5(10)-trien-20-yne-3,17-diol, (17a)-",17alpha-Ethinylestradiol-17beta,"Ethinylestradiol (INN:BAN:JAN)",ethinyl-estradiol,17-alpha-Ethynylestradiol-17-beta,CAS-57
-63-6,17-alpha-Ethinyl-17-beta-estradiol,17-alpha-Ethynyl-17-beta-oestradiol,"component of Oracon","component of Ortrel","CCRIS 286","Estinyl (TN)","component of Demulen","HSDB 3587","EINECS 200-342-2
",OVULEN-21,OVULEN-28,"Estra-1,5(10)-triene-3,17.beta.-diol, 17-ethynyl-","BRN 2419975","Ethinyloestradiol (Steroidal oestrogens)",Ylestol,"19-Nor-17.alpha.-pregna-1,5(10)-trien-20-yne-3,17-diol",AI3-
52941,"19-Norpregna-1,3,5(10)-trien-20-yne-3,17-diol, (17.alpha.)-",17alpha-Ethinyl-17beta-estradiol,"19-Norpregna-1,3,5(10)-trien-20-yne-3,17-diol, (17alpha)-","component of Ovral",3WF,"Levlen (Salt/
Mix)","Oracon (Salt/Mix)","Ortrel (Salt/Mix)","17-alpha-Ethynyl-1,3,5-oestratriene-3,17-beta-diol","Anovlar (Salt/Mix)","Desogen (Salt/Mix)",17a-Ethynyloestradiol,"Estoral ((Orion))","17alpha-ethinyle
stra-1,3,5(10)-triene-3,17beta-diol","17alpha-ethinyloestra-1,3,5(10)-triene-3,17beta-diol","Nordette (Salt/Mix)","Secrovin (Salt/Mix)","17-alpha-Ethinylestra-1,3,5(10)-triene-3,17-beta-diol","17-alph
a-Ethynyl-1,3,5(10)-estratriene-3,17-beta-diol","Seasonale (Salt/Mix)","Triphasil (Salt/Mix)","17-alpha-Ethinyloestra-1,3,5(10)-triene-3,17-beta-diol","17-alpha-Ethynyl-1,3,5(10)-oestratriene-3,17-bet
a-diol","17alpha-Ethinyl-3,17-dihydroxy-delta(sup1,3,5)-estratriene","17alpha-ethinyl-3,17-dihydroxy-delta(sup1,3,5)oestratriene","3,17beta-Dihydroxy-17alpha-ethynyl-1,3,5(10)-estratriene","3,17beta-D
ihydroxy-17alpha-ethynyl-1,3,5(10)-oestratriene","Estopherol (Salt/Mix)","Estra-1,3,5(10)-triene-3,17beta-diol, 17alpha-ethynyl-","Seasonique (Salt/Mix)","17-alpha-Ethinyl-3,17-dihydroxy-delta(sup 1,3
,5)-estratriene","17-Ethynylestradiol ram","19-Nor-17alpha-pregna-1,3,5(10)-trien-20-yne-3,17-diol","3,17-beta-Dihydroxy-17-alpha-ethynyl-1,3,5(10)-estratriene","3,17-beta-Dihydroxy-17-alpha-ethynyl-1
,3,5(10)-oestratriene","Estra-1,3,5(10)-triene-3,17-beta-diol, 17-alpha-ethynyl-","Ortho Evra (Salt/Mix)","Tri-Levlen (Salt/Mix)","(17-alpha)-19-Norpregna-1,3,5(10)-trien-20-yne-3,17,diol","17alpha-et
hinyl-delta(sup1,3,5(10))oestratriene-3,17-beta -diol","17alpha-Ethynyloestradiol-17beta; 17beta-Estradiol, 17-ethynyl-","19-Nor-17-alpha-pregna-1,3,5(10)-triene-20-yne-3,17-diol",Opera_ID_1808,17a-Et
hynylestradiol-l7b,"17-alpha-Ethinyl-delta(sup 1,3,5(10))oestratriene-3,17-beta-diol","19-Norpregna-1,3,5(10)-trien-20-yne-3,17-diol","Ortho-Cyclen (Salt/Mix)",17a-Ethynyloestradiol-17b,SCHEMBL4071,17
a-Ethinyl-17b-estradiol,17a-Ethynyl-17b-oestradiol,MLS000758274,MLS001424011,BIDD:ER0162,"Ethinylestradiol (JP17/INN)",GTPL7071,SGCUT00127,DTXSID5020576,"17alpha-Ethynylestradiol solution",HMS2051I19,
HMS2235J09,HMS3715J09,"17alpha-Ethynylestradiol, >=98","17.beta.-Estradiol, 17-ethynyl-","19-Nor-17-alpha-pregna-1,3,5(10)-trien-20-yne-3,17-diol",HY-B0216,NSC10973,to_000048,ZINC3812897,Tox21_111147,
Tox21_201291,Tox21_300413,BDBM50187243,LMST02010036,s1625,SBB066068,17|A-Ethynylestradiol;Ethynylestradiol,AKOS015894925,Tox21_111147_1,AC-2169,CCG-100819,DB00977,KS-5257,MCULE-5991854877,NC00069,"17.
alpha.-ethinyl-3,3,5)oestratriene","17.alpha.-Ethinyl-3,3,5)-estratriene",NCGC00091533-01,NCGC00091533-05,NCGC00091533-07,NCGC00091533-08,NCGC00091533-09,NCGC00091533-10,NCGC00254514-01,NCGC00258843-0
1,NCI60_000234,ST081364,392-EP2270017A1,392-EP2272846A1,392-EP2275422A1,392-EP2277622A1,392-EP2281816A1,392-EP2308866A1,392-EP2372017A1,392-EP2374791A1,"17-Ethynyl-3-17-dihydroxy-1,5-oestratriene","17
alpha-Ethynylestradiol, >=98.0 (HPLC)",C07534,D00554,"17-Ethynyl-3-17-dihydroxy-1,3,5-oestratriene",AB00441335-11,AB00441335_12,"WLN: L E5 B666TTT&J E1 FQ F1UU1 OQ",003E690,Q415563,SR-01000721903,"17-
Ethynylestra-1,3,5(10)-triene-3,17beta-diol","17a-Ethinylestradiol 100 microg/mL in Acetonitrile",Q-201076,SR-01000721903-3,"17-Ethynyloestra-1,5(10)-triene-3,17.beta.-diol","17.alpha.-Ethynyl-1,5-est
ratriene-3,17.beta.-diol","17.alpha.-Ethynyl-1,5-oestratriene-3,17.beta.-diol","17alpha-Ethinyl-1,3,5(10)-estratriene-3,17-diol",BRD-K48195008-001-19-9,"17-Ethynyloestra-1,3,5(10)-triene-3,17.beta.-di
ol","17.alpha.-Ethinyl-1,3,5(10)-estratriene-3,17-diol","17alpha-Ethynyl-1,3,5(10)-estratriene-3,17beta-diol",Z1541638513,"17.alpha.-ethinylestra-1,5(10)-triene-3,17.beta.-diol","17.alpha.-ethinyloest
ra-1,5(10)-triene-3,17.beta.-diol","17.alpha.-Ethynylestra-1,5(10)-triene-3,17.beta.-diol","17.alpha.-Ethynyloestra-1,5(10)-triene-3,17.beta.-diol","17.alpha.-ethinylestra-1,3,5(10)-triene-3,17.beta.-
diol","17.alpha.-ethinyloestra-1,3,5(10)-triene-3,17.beta.-diol","17.alpha.-Ethynyl-1,3,5(10)-estratriene-3,17.beta.-diol","17.alpha.-Ethynyl-1,3,5(10)-oestratriene-3,17.beta.-diol","17.alpha.-Ethynyl
estra-1,3,5(10)-triene-3,17.beta.-diol","17.alpha.-Ethynyloestra-1,3,5(10)-triene-3,17.beta.-diol","17alpha-Ethynylestradiol, VETRANAL(TM), analytical standard","19-Nor-1,3,5(10),17alpha-pregnatrien-2
0-yne-3,17-diol","19-nor-17.alpha.-Pregna-1,5(10)-trien-2-yne-3,17-diol","Estra-1,5(10)-triene-3,17.beta.-diol, 17.alpha.-ethynyl-","17.alpha.-Ethinyl-3,17-dihydroxy-.delta.(sup1,3,5)-estratriene","17
.alpha.-ethinyl-3,17-dihydroxy-.delta.(sup1,3,5)oestratriene","19-Nor-17.alpha.-pregna-1,3,5(10)-trien-20-yn-3,17-diol","19-Nor-17.alpha.-pregna-1,3,5(10)-trien-20-yne-3,17-diol","19-Norpregna-1,5(10)
-trien-20-yne-3,17-diol, (17.alpha.)-","3,17.beta.-Dihydroxy-17.alpha.-ethynyl-1,3,5(10)-estratriene","3,17.beta.-Dihydroxy-17.alpha.-ethynyl-1,3,5(10)-oestratriene","Estra-1,3,5(10)-triene-3,17.beta.
-diol, 17.alpha.-ethynyl-","Ethinylestradiol, European Pharmacopoeia (EP) Reference Standard","17.alpha.-ethinyl-.delta.(sup1,3,5(10))oestratriene-3,17-.beta. -diol","17.alpha.-ethinyl-.delta.(sup1,5(
10))oestratriene-3,17-.beta.-diol","19-Nor-17.alpha.-pregna-1,3,5(10)-trien-20-yne-3,17.beta.-diol","Ethinyl estradiol, United States Pharmacopeia (USP) Reference Standard","(9beta,13alpha,14beta,17al
pha)-17-ethynylestra-1(10),2,4-triene-3,17-diol",1050678-65-3,SAM001247008,Prestw-1405,CPD000058319,Ethinylestradiol}

> <pdid>
PD002336

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5991}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 24 27  0  0  1  0            999 V2000
   -0.2670   -5.4825    0.0000 C   0  0
    0.7500   -4.3800    0.0000 C   0  0
    2.2133   -4.7099    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
   -0.6870   -2.7320    0.0000 O   0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.8141   -2.0807    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 12  1  0
 18 19  1  6
 18 20  1  0
 20  9  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23  4  1  0
 23  8  1  0
 23 24  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23876

> <plate>
PLATE 006

> <well>
C9

> <supplier_cmpd_name>
Hydroxyprogesterone

> <ctcr_id>
1348

> <supplier_cmpd_id>
T1429

> <smiles>
CC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@]12C

> <pd_targets>
{SERPINA6,LMNA,MAPT,PGR,BLM,AR,KMT2A,MEN1,SHBG,MAPK3,NFO,REP,SLC6A3,NR3C1,ADORA3}

> <pathway_gtopdb>
{"Secreted protein","Other nuclear protein","Other cytosolic protein","Transcription factor",Enzyme,"Epigenetic regulator",Transporter,"Membrane receptor","Nuclear receptor",Reader,Kinase,Hydrolase,Tr
ansferase,"Electrochemical transporter","Family A G protein-coupled receptor","Nuclear hormone receptor subfamily 3",Bromodomain,"Protein Kinase","SLC superfamily of solute carriers","Small molecule r
eceptor (family A GPCR)","Nuclear hormone receptor subfamily 3 group C","CMGC protein kinase group","SLC06 neurotransmitter transporter family","Nucleotide-like receptor (family A GPCR)","Nuclear horm
one receptor subfamily 3 group C member 3","Nuclear hormone receptor subfamily 3 group C member 4","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 3 group C member 1","Adenosine 
receptor","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets",Transporters,"Nuclear hormone receptors","Kinases (EC 2.7.x.x)","Anti-infective targets","SLC superfamily of solute carriers","G protein-coupled receptors","
Steroid hormone receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Viral protein targets","SLC6 neurotransmitter transporter family","Adenosine receptors","3C. 3-Ketosteroid receptors","Mitog
en-activated protein kinases (MAP kinases)","Coronavirus (CoV) proteins","Monoamine transporter subfamily","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Neuronal System","DNA Repair","Gene expression (Transcription)","Immune System",Disease,"Signal Transduction","Metabolism of lipids",Mitotic,"Transmission across Chemical Syn
apses","DNA Double-Strand Break Repair","RNA Polymerase II Transcription","Innate Immune System","Infectious disease","Disorders of transmembrane transporters","Signaling by GPCR","Metabolism of stero
ids","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Homology Directed Repair","Generic Transcription Pathway","Toll-like Receptor Cascades","SARS-CoV Infections","SLC tra
nsporter disorders","GPCR ligand binding","Metabolism of steroid hormones","Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic events","HDR through Homologous Recombination
 (HRR) or Single Strand Annealing (SSA)","Transcriptional regulation by RUNX2","Toll Like Receptor 5 (TLR5) Cascade","SARS-CoV-2 Infection","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PK
DYS)","FOXO-mediated transcription","Class A/1 (Rhodopsin-like receptors)","Glucocorticoid biosynthesis","Mitotic Anaphase","Post NMDA receptor activation events","HDR through Homologous Recombination
 (HRR)","RUNX2 regulates bone development","MyD88 cascade initiated on plasma membrane","SARS-CoV-2 Genome Replication and Transcription","FOXO-mediated transcription of oxidative stress","metabolic a
nd neuronal genes","Nucleotide-like (purinergic) receptors","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Homologous DNA Pairing and Strand Exchange","RUNX2 regulates o
steoblast differentiation","MAP kinase activation","Replication of the SARS-CoV-2 genome","Adenosine P1 receptors","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DN
A pairing and strand exchange","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{PGR}

> <broad_moa>
{"progesterone receptor agonist"}

> <synonyms>
{17beta-Hydroxyprogesterone,17betaHydroxyprogesterone,17alpha-Hydroxyprogeoterone,17alphaHydroxyprogeoterone,604-09-1,604091,Spectrum_000380,Spectrum000380,Spectrum-000380,"Spectrum 000380",Spectrum2_
001219,Spectrum2001219,Spectrum2-001219,"Spectrum2 001219",Spectrum3_001758,Spectrum3001758,Spectrum3-001758,"Spectrum3 001758",Spectrum4_001785,Spectrum4001785,Spectrum4-001785,"Spectrum4 001785",Spe
ctrum5_000429,Spectrum5000429,Spectrum5-000429,"Spectrum5 000429",BSPBio_003496,BSPBio003496,BSPBio-003496,"BSPBio 003496",KBioGR_002331,KBioGR002331,KBioGR-002331,"KBioGR 002331",KBioSS_000860,KBioSS
000860,KBioSS-000860,"KBioSS 000860",SPECTRUM1701060,SPBio_001038,SPBio001038,SPBio-001038,"SPBio 001038",CHEMBL302529,MEG,T1429,1701060,Hydroxyprogesterone,HYDROXYPROGESTERONE}

> <pdid>
PD000437

> <targets>
{}

> <classes>
{progestagen}

> <pubchem_cids>
{6710628}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.4133    1.7530    0.0000 O   0  0
    1.8032    3.1233    0.0000 C   0  0
    0.3114    2.9665    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8983    0.7459    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19  3  1  0
 19 12  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23877

> <plate>
PLATE 006

> <well>
C10

> <supplier_cmpd_name>
Khellin

> <ctcr_id>
3197

> <supplier_cmpd_id>
T1431

> <smiles>
COc1c2occc2c(OC)c3C(=O)C=C(C)Oc13

> <pd_targets>
{MAPK1,CYP2C19,ALDH1A1,CYP2D6,CYP1A2,HPGD,CYP3A4,CYP1B1,CYP1A1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Cytochrome P450",Oxidoreductase,"Protein Kinase","Cytochrome P450 family 2","Cytochrome P450 family 1","Cytochrome P450 family 3","CMGC protein kinase group","Cytochrome P450 family 2C
","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Cytochrome P450 family 3A","Cytochrome P450 family 1B","CMGC protein kinase MAPK family","Cytochrome P450 2C19","Cytochrome P450 2D6","Cytoch
rome P450 1A1","Cytochrome P450 3A4","Cytochrome P450 1B1","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Cytochrome P450","Eicosanoid turnover","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP2 family: drug metabolising subset","CYP1 family","Prostaglandin synthases",
"CYP3 family","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Immune System",Metabolism,"Innate Immune System","Biological oxidations","Metabolism of lipids","Toll-like Receptor Cascades","Phase I - Functionalization of compounds","Biosynthesis of specialized 
proresolving mediators (SPMs)","Toll Like Receptor 5 (TLR5) Cascade","Cytochrome P450 - arranged by substrate type","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","MyD88 cascade initiated on p
lasma membrane",Xenobiotics,"Biosynthesis of D-series resolvins","Biosynthesis of maresins","Endogenous sterols","MAP kinase activation","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-
dealkylated by CYP1A2","Biosynthesis of maresin-like SPMs","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{}

> <broad_moa>
{vasodilator}

> <synonyms>
{Gynokhellin,Intercellin,Hkelfren,AI3-52114,AI352114,Prestwick_287,Prestwick287,Prestwick-287,"Prestwick 287",Spectrum_000079,Spectrum000079,Spectrum-000079,"Spectrum 000079","Khellin, for microscopy"
,Opera_ID_372,OperaID372,Opera-ID-372,"Opera ID 372","4,9-Dimethoxy-7-methyl-5H-furo(3,2-g)-(1)benzopyran-5-one","4,9Dimethoxy7methyl5Hfuro(3,2g)(1)benzopyran5one",Prestwick0_000091,Prestwick0000091,P
restwick0-000091,"Prestwick0 000091",Prestwick1_000091,Prestwick1000091,Prestwick1-000091,"Prestwick1 000091",Prestwick2_000091,Prestwick2000091,Prestwick2-000091,"Prestwick2 000091",Prestwick3_00,Pre
stwick300,Prestwick3-00,"Prestwick3 00",T1431,NSC8519,210866,Prestw-91,"NSC 8519",Khellin,KHELLIN,Khell}

> <pdid>
PD002136

> <targets>
{}

> <classes>
{vasodilator}

> <pubchem_cids>
{3828}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 48 53  0  0  0  0            999 V2000
   -0.5105   -6.2044    0.0000 C   0  0
    0.9889   -6.1624    0.0000 O   0  0
    1.7035   -4.8426    0.0000 C   0  0
    3.2029   -4.7985    0.0000 C   0  0
    3.9144   -3.4780    0.0000 C   0  0
    3.1265   -2.2016    0.0000 C   0  0
    1.6321   -2.2464    0.0000 C   0  0
    0.9157   -3.5662    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    2.4258    1.2743    0.0000 C   0  0
    1.9623    2.7009    0.0000 O   0  0
    0.4623    2.7009    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 O   0  0
   -0.4201    3.9148    0.0000 C   0  0
    0.0839    5.3223    0.0000 C   0  0
   -0.8869    6.4658    0.0000 C   0  0
   -2.3626    6.1967    0.0000 C   0  0
   -2.8675    4.7842    0.0000 C   0  0
   -1.8966    3.6408    0.0000 C   0  0
   -3.3363    7.3388    0.0000 O   0  0
   -4.8124    7.0675    0.0000 C   0  0
   -5.7873    8.2076    0.0000 C   0  0
   -7.2620    7.9335    0.0000 C   0  0
   -7.7620    6.5192    0.0000 C   0  0
   -6.7872    5.3791    0.0000 C   0  0
   -5.3125    5.6533    0.0000 O   0  0
   -7.2845    3.9631    0.0000 C   0  0
   -6.3082    2.8244    0.0000 O   0  0
   -9.2367    6.2451    0.0000 O   0  0
   -8.2368    9.0736    0.0000 O   0  0
   -5.2874    9.6218    0.0000 O   0  0
   -0.3789    7.8780    0.0000 O   0  0
    1.0972    8.1449    0.0000 C   0  0
    3.9938   -6.0740    0.0000 O   0  0
    5.4939   -6.0278    0.0000 C   0  0
    6.2863   -7.3014    0.0000 C   0  0
    7.7855   -7.2521    0.0000 C   0  0
    8.4924   -5.9291    0.0000 C   0  0
    7.7001   -4.6555    0.0000 C   0  0
    6.2009   -4.7047    0.0000 O   0  0
    8.4047   -3.3303    0.0000 C   0  0
    7.6106   -2.0577    0.0000 O   0  0
    9.9916   -5.8798    0.0000 O   0  0
    8.5778   -8.5258    0.0000 O   0  0
    5.5794   -8.6244    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 14 15  1  0
 15 16  1  0
 16  9  1  0
 13 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 17  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 28 30  1  0
 30 31  1  0
 27 32  1  0
 26 33  1  0
 25 34  1  0
 19 35  1  0
 35 36  1  0
  4 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 38  1  0
 42 44  1  0
 44 45  1  0
 41 46  1  0
 40 47  1  0
 39 48  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23878

> <plate>
PLATE 006

> <well>
C11

> <supplier_cmpd_name>
Pinoresinol diglucoside

> <ctcr_id>
13499

> <supplier_cmpd_id>
T6S0535

> <smiles>
COC1=C(C=CC(=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)OC)OC6C(C(C(C(O6)CO)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Pinoresinol diglucopyranoside",HMS3328J05,BCP15733,LS-15333,LS15333,T6S0535,"Pinoresinol diglucoside"}

> <pdid>
PD011948

> <targets>
{Others,¦Á-glucosidase}

> <classes>
{Metabolism}

> <pubchem_cids>
{13991179}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 35 36  0  0  1  0            999 V2000
    7.9258    0.6940    0.0000 C   0  0
    7.9112   -0.8059    0.0000 C   0  0  2  0  0  0
    9.2031   -1.5682    0.0000 O   0  0
    6.6039   -1.5432    0.0000 C   0  0  2  0  0  0
    6.5893   -3.0431    0.0000 C   0  0
    5.3200   -0.7861    0.0000 C   0  0  2  0  0  0
    4.5654    0.5102    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0  1  0  0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -1.2948    3.7516    0.0000 C   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -3.8912    5.2578    0.0000 C   0  0
   -2.5909    6.0055    0.0000 O   0  0
   -5.1894    6.0109    0.0000 O   0  0
   -5.1873    7.5117    0.0000 C   0  0
   -6.4855    8.2648    0.0000 C   0  0
   -6.4834    9.7656    0.0000 C   0  0
   -7.7816   10.5187    0.0000 C   0  0
   -7.7794   12.0195    0.0000 C   0  0
   -9.0776   12.7726    0.0000 C   0  0
   -9.0755   14.2734    0.0000 C   0  0
  -10.3737   15.0265    0.0000 C   0  0
  -10.3716   16.5273    0.0000 C   0  0
   -9.0713   17.2751    0.0000 O   0  0
  -11.6691   17.2800    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  2  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  1  1
  7  8  1  0
  8  6  1  0
  8  9  1  6
 10  9  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 13 32  1  0
 32 33  1  1
 32 34  1  0
 34 10  1  0
 34 35  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23879

> <plate>
PLATE 006

> <well>
D2

> <supplier_cmpd_name>
Mupirocin

> <ctcr_id>
3803

> <supplier_cmpd_id>
T1465

> <smiles>
C[C@H](O)[C@H](C)[C@@H]1O[C@H]1C[C@H]2CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCCC(O)=O)[C@H](O)[C@@H]2O

> <pd_targets>
{ILES,IARS1,SKA}

> <pathway_gtopdb>
{Enzyme,Ligase,Kinase}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Metabolism of proteins",Translation,"tRNA Aminoacylation","Cytosolic tRNA aminoacylation"}

> <broad_targets>
{}

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

> <synonyms>
{"Mupirocinum (Latin)","Mupirocina (Spanish)",Mupirocin,12650-69-0,"Pseudomonic acid",Bactroban,Mupirocine,Centany,"Pseudomonic acid A",Mupirocina,Mupirocinum,"BRL 4910A",BRL-4910A,UNII-D0GX863OA5,"Ba
ctroban (TN)",CHEMBL719,CHEBI:7025,D0GX863OA5,MRC,Bactoderm,"6-Chloro-2,4-dimethoxy pyrimidine",MFCD01711620,NCGC00164554-03,Plasimine,"mupirocin calcium salt","Mupirocine (French)","Bactroban Ointmen
t",BRL-4910F,80558-54-9,"Centany (TN)","trans-Pseudomonic acid","Mupirocin Neo-Sensitabs","Mupirocin (USP/INN)",SR-05000001947,115074-43-6,1jzs,"Mupirocin (USAN:USP:INN:BAN)","Mupirocin,(S)","mupiroci
n lithium salt",CPD000471888,73346-79-9,SCHEMBL3291,DSSTox_CID_26438,DSSTox_RID_81614,DSSTox_GSID_46438,MLS001074711,BIDD:GT0320,"Mupirocin, Pseudomonic Acid A",cid_446596,SCHEMBL1027618,"Pseudomonic 
acid A lithium salt",DTXSID0046438,CHEBI:94519,GTPL10916,AOB6353,HMS2234E20,HMS3259L05,HMS3712K03,Pharmakon1600-01505706,HY-B0958,ZINC4102194,Tox21_112183,BDBM50290686,MFCD11977847,NSC759182,NSC815348
,AKOS015994756,"Mupirocin, >=92 (HPLC), powder",CCG-213522,DB00410,KS-5137,NC00620,NSC-759182,NSC-815348,NCGC00164554-05,NCGC00164554-06,AS-11580,SMR000471888,SBI-0206892.P001,AB0010371,CAS-12650-69-0
,M2955,S4297,C11758,D01076,M-8680,AB01563109_01,"Mupirocin, Antibiotic for Culture Media Use Only",Q413578,SR-05000001947-1,SR-05000001947-2,BRD-K15262564-001-06-9,"Mupirocin, United States Pharmacope
ia (USP) Reference Standard",T1465,SAM002589979,1505706,MUPIROCIN}

> <pdid>
PD000326

> <targets>
{Antibiotic,Bacterial}

> <classes>
{isoleucyl-tRNA synthetase inhibitor,antimycoplasmal,antibacterial,Anti-infection}

> <pubchem_cids>
{446596}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 65 68  0  0  0  0            999 V2000
    1.9161   10.5654    0.0000 C   0  0
    3.3245   10.0492    0.0000 O   0  0
    3.5827    8.5707    0.0000 C   0  0
    2.4301    7.6108    0.0000 C   0  0
    2.6850    6.1326    0.0000 C   0  0
    4.0927    5.6144    0.0000 C   0  0
    5.2453    6.5743    0.0000 C   0  0
    4.9903    8.0525    0.0000 C   0  0
    6.1429    9.0124    0.0000 O   0  0
    1.5337    5.1698    0.0000 C   0  0
    1.7909    3.6911    0.0000 C   0  0
    3.1995    3.1753    0.0000 C   0  0
    0.6400    2.7300    0.0000 C   0  0
    0.8000    1.1200    0.0000 C   0  0
    2.0600    0.3500    0.0000 C   0  0
    1.8870   -1.1400    0.0000 O   0  0
    3.4300    0.8000    0.0000 C   0  0
    3.8662    2.2352    0.0000 C   0  0
    4.3600   -0.3900    0.0000 C   0  0
    5.8000   -0.4000    0.0000 C   0  0
    6.6151    0.8592    0.0000 C   0  0
    6.4400   -1.8000    0.0000 C   0  0
    7.9345   -1.9281    0.0000 O   0  0
    5.5100   -3.1600    0.0000 C   0  0
    4.0188   -3.2852    0.0000 O   0  0
    3.3799   -4.6424    0.0000 C   0  0
    6.5100   -4.2800    0.0000 C   0  0
    7.9504   -3.8613    0.0000 O   0  0
    6.2500   -5.8600    0.0000 C   0  0
    7.5042   -6.6827    0.0000 C   0  0
    4.8700   -6.7500    0.0000 C   0  0
    3.3400   -6.2300    0.0000 C   0  0
    2.3025   -7.3134    0.0000 C   0  0
    2.7800   -4.7900    0.0000 C   0  0
    1.1200   -4.8600    0.0000 C   0  0
    0.1200   -3.6900    0.0000 C   0  0
   -1.4100   -4.1500    0.0000 C   0  0
   -2.6300   -3.1700    0.0000 C   0  0
   -4.1200   -3.7800    0.0000 C   0  0
   -4.3154   -5.2672    0.0000 C   0  0
   -5.3700   -2.8300    0.0000 C   0  0
   -6.8600   -3.4400    0.0000 C   0  0
   -7.8600   -2.2400    0.0000 C   0  0
   -9.2500   -2.5000    0.0000 C   0  0
  -10.1800   -1.4400    0.0000 C   0  0
   -9.7100    0.0100    0.0000 C   0  0
  -10.7377    1.1027    0.0000 C   0  0
   -8.0800    0.4300    0.0000 C   0  0
   -8.4778    1.8763    0.0000 O   0  0
   -7.2300   -0.9300    0.0000 O   0  0
   -6.6100    0.8600    0.0000 C   0  0
   -5.5855   -0.2356    0.0000 O   0  0
   -6.1000    2.2500    0.0000 C   0  0
   -7.0129    3.4402    0.0000 O   0  0
   -4.5400    2.3900    0.0000 N   0  0
   -5.4800    3.8300    0.0000 C   0  0
   -4.8400    5.2900    0.0000 C   0  0
   -3.4600    5.5000    0.0000 C   0  0
   -2.6400    4.4900    0.0000 C   0  0
   -3.1200    3.1200    0.0000 C   0  0
   -1.9000    2.2900    0.0000 C   0  0
   -1.8545    0.7907    0.0000 O   0  0
   -0.7100    3.2100    0.0000 O   0  0
   -5.1674   -1.3437    0.0000 O   0  0
   -6.3526   -0.4242    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  3
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  2  3
 35 36  1  0
 36 37  2  3
 37 38  1  0
 38 39  2  3
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 48 50  1  0
 50 43  1  0
 48 51  1  0
 51 52  2  0
 51 53  1  0
 53 54  2  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 55  1  0
 60 61  1  0
 61 62  2  0
 61 63  1  0
 63 13  1  0
 41 64  1  0
 64 65  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23880

> <plate>
PLATE 006

> <well>
D3

> <supplier_cmpd_name>
Rapamycin

> <ctcr_id>
3116

> <supplier_cmpd_id>
T1537

> <smiles>
COC1CC(CCC1O)CC(C)C2CC(=O)C(C)C=C(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C(C)C(CC3CCC(C)C(O)(O3)C(=O)C(=O)N4CCCCC4C(=O)O2)OC

> <pd_targets>
{FKBP1B,MAPT,FFP,FTL,TGR,RORC,FKBP1A,MTOR,NR1I2,FKBP5,EIF4E,ATP2A1,PDCD4,CYP2C9,CYP3A4,SLCO1B1,ABCB1,CYP2C19,FGF2}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Unclassified protein","Transcription factor","Other nuclear protein",Transporter,"Secreted protein",Isomerase,Transferase,"Nuclear receptor",Kinase,"Primary active t
ransporter","Cytochrome P450","Electrochemical transporter","Nuclear hormone receptor subfamily 1","Protein Kinase","P-type ATPase","Cytochrome P450 family 2","Cytochrome P450 family 3","SLC superfami
ly of solute carriers","ATP-binding cassette","Nuclear hormone receptor subfamily 1 group F","Atypical protein kinase group","Nuclear hormone receptor subfamily 1 group I","Calcium ATPase","Cytochrome
 P450 family 2C","Cytochrome P450 family 3A","SLC21/SLCO family of organic anion transporting polypeptides","ABCB subfamily","Nuclear hormone receptor subfamily 1 group F member 3","Atypical protein k
inase PIKK family","Nuclear hormone receptor subfamily 1 group I member 2","Cytochrome P450 2C9","Cytochrome P450 3A4","Cytochrome P450 2C19","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Nuclear hormone receptors","Peptidyl-prolyl cis/trans isomerases","Kinases (EC 2.7.x.x)","P-type ATPases","Cytochrome P450","SLC superfamily of solute carriers","ATP-b
inding cassette transporter family","1F. Retinoic acid-related orphans",Atypical,"1I. Vitamin D receptor-like receptors","P2A P-type ATPases: Ca<sup>2+</sup>-ATPases","CYP2 family: drug metabolising s
ubset","CYP3 family","SLCO family of organic anion transporting polypeptides","ABCB subfamily","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Muscle contraction","Neuronal System","Vesicle-mediated transport","Gene expression (Transcription)",Disease,"Metabolism of proteins",Hemostasis,"Immune System",Metabolism,"Cardiac conduction","Tran
smission across Chemical Synapses","Membrane Trafficking","RNA Polymerase II Transcription","Diseases of signal transduction by growth factor receptors and second messengers","Post-translational prote
in modification",Translation,"Platelet homeostasis","Cytokine Signaling in Immune system","Biological oxidations","Metabolism of lipids","Abacavir transport and metabolism","Ion homeostasis","Neurotra
nsmitter receptors and postsynaptic signal transmission","trans-Golgi Network Vesicle Budding","Generic Transcription Pathway","Signaling by TGF-beta Receptor Complex in Cancer",SUMOylation,"Eukaryoti
c Translation Initiation","Platelet calcium homeostasis","Signaling by Interleukins","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Metabolism 
of steroids","Abacavir transmembrane transport","Signaling by FGFR in disease","Activation of NMDA receptors and postsynaptic events","Golgi Associated Vesicle Biogenesis","Transcriptional regulation 
by RUNX3","Loss of Function of TGFBR1 in Cancer","Transcriptional Regulation by TP53","SUMO E3 ligases SUMOylate target proteins","Transcriptional Regulation by MECP2","Cap-dependent Translation Initi
ation","Reduction of cytosolic Ca++ levels","Interleukin-12 family signaling","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs","Bile acid and bile salt metabolism","Si
gnaling by FGFR3 in disease","Post NMDA receptor activation events","RUNX3 Regulates Immune Response and Cell Migration","TGFBR1 LBD Mutants in Cancer","Regulation of TP53 Activity","SUMOylation of in
tracellular receptors","MECP2 regulates neuronal receptors and channels","Activation of the mRNA upon binding of the cap-binding complex and eIFs","and subsequent binding to 43S","Interleukin-12 signa
ling",Xenobiotics,"Biosynthesis of maresins","Recycling of bile acids and salts","Signaling by FGFR3 point mutants in cancer","Activation of AMPK downstream of NMDARs","Regulation of TP53 Expression a
nd Degradation","Translation initiation complex formation","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","
FGFR3 mutant receptor activation","Regulation of TP53 Degradation","Signaling by activated point mutants of FGFR3"}

> <broad_targets>
{FKBP1A,MTOR}

> <broad_moa>
{"mTOR inhibitor"}

> <synonyms>
{(RS)-rapamycin,(RS)rapamycin,"Rapamycin (Sirolimus)",28-epi-Rapamycin,28epiRapamycin,253431-35-5,253431355,SpecPlus_000840,SpecPlus000840,SpecPlus-000840,"SpecPlus 000840",DivK1c_006936,DivK1c006936,
DivK1c-006936,"DivK1c 006936","Rapamycin-d3 (Sirolimus-d3)","Rapamycind3 (Sirolimusd3)",CHEMBL3560003,KBio1_001880,KBio1001880,KBio1-001880,"KBio1 001880",HMS3265I15,HMS3265I16,HMS3265J15,HMS3265J16,3
92711-19-2,392711192,MCULE-7980881185,MCULE7980881185,Q27163,"EMD 553210",S1039,A-275,553210,Rapamycin(Sirolimus),Rapamycin}

> <pdid>
PD003274

> <targets>
{mTOR}

> <classes>
{}

> <pubchem_cids>
{5040}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 16 18  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.4133    1.7530    0.0000 O   0  0
    1.8032    3.1233    0.0000 C   0  0
    0.3114    2.9665    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 O   0  0
    0.0000   -3.0000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16  3  1  0
 16 10  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23881

> <plate>
PLATE 006

> <well>
D4

> <supplier_cmpd_name>
8-Methoxypsoralen

> <ctcr_id>
1812

> <supplier_cmpd_id>
T1548

> <smiles>
COc1c2occc2cc3C=CC(=O)Oc13

> <pd_targets>
{CYP3A4,CYP2A13,MAOA,CYP2A6,ACHE,TSHR,CYP2C19,MAPK1,CYP2D6,LEF,CYP1A2}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Cytochrome P450",Oxidoreductase,Hydrolase,"Family A G protein-coupled receptor",Kinase,Protease,"Cytochrome P450 family 3","Cytochrome P450 family 2","Peptide receptor (fa
mily A GPCR)","Protein Kinase","Metallo protease","Cytochrome P450 family 1","Cytochrome P450 family 3A","Cytochrome P450 family 2A","Glycohormone receptor","Cytochrome P450 family 2C","CMGC protein k
inase group","Cytochrome P450 family 2D","Metallo protease MAE clan","Cytochrome P450 family 1A","Cytochrome P450 3A4","Cytochrome P450 2A6","Cytochrome P450 2C19","CMGC protein kinase MAPK family","C
ytochrome P450 2D6","Metallo protease M34 family","Cytochrome P450 1A1","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Catecholamine turnover","Acetylcholine turnover","G protein-coupled receptors","Kinases (EC 2.7.x.x)","CYP3 family","CYP2 family: drug metabolising subset","Glyco
protein hormone receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP1 family","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{Metabolism,Disease,"Immune System","Metabolism of lipids","Biological oxidations","Infectious disease","Innate Immune System","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Fu
nctionalization of compounds","Phospholipid metabolism","Leishmania infection","Toll-like Receptor Cascades","Uptake and actions of bacterial toxins","Biosynthesis of DHA-derived SPMs","Cytochrome P45
0 - arranged by substrate type","Amine Oxidase reactions","Glycerophospholipid biosynthesis","Leishmania parasite growth and survival","Toll Like Receptor 5 (TLR5) Cascade","Uptake and function of ant
hrax toxins","Biosynthesis of maresins",Xenobiotics,"Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Synthesis of PC","Anti-inflammatory response favouring Leishmania parasi
te infection","MyD88 cascade initiated on plasma membrane","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","ADORA2B mediated anti-inflammatory cytokines production","MAP kinase activation","Aro
matic amines can be N-hydroxylated or N-dealkylated by CYP1A2","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CYP1A1,CYP1A2,CYP2A13,CYP2A6,CYP3A4}

> <broad_moa>
{"DNA synthesis inhibitor"}

> <synonyms>
{8MO,methoxsalen,8-Methoxypsoralen,8Methoxypsoralen,298-81-7,298817,XANTHOTOXIN,Ammoidin,Meladinine,Xanthotoxine,8-MOP,8MOP,Meloxine,Oxsoralen,"9-Methoxy-7H-furo(3,2-g)chromen-7-one","9Methoxy7Hfuro(3
,2g)chromen7one",Meladinin,Oxypsoralen,Puvalen,Meladoxen,Ammodin,Uvadex,Methoxa-Dome,MethoxaDome,8-Methoxypsoralene,8Methoxypsoralene,Ox,T1548,45923,NSC45923,SAM002548974,1500400,"NSC 45923
NSC 45923",Methoxsalen,CPD000071170,METHOXSALEN}

> <pdid>
PD001860

> <targets>
{Cytochrome P450}

> <classes>
{DNA photoadsorption,pigmentation agent,antipsoriatic,Metabolic Enzyme/Protease}

> <pubchem_cids>
{4114}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -9.0975    0.7432    0.0000 O   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -6.4995    5.2432    0.0000 O   0  0
   -5.2004    2.9933    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 10  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23882

> <plate>
PLATE 006

> <well>
D5

> <supplier_cmpd_name>
Resveratrol

> <ctcr_id>
2636

> <supplier_cmpd_id>
T1558

> <smiles>
Oc1ccc(cc1)/C=C/c2cc(O)cc(O)c2

> <pd_targets>
{MAOB,APP,CYP1B1,RELA,DPP4,CYP19A1,CA2,CA4,KDM4E,STK33,TYR,POLB,MAL12,MAPT,RORC,ALDH1A1,HPGD,TP53,HTT,GFER,MAOA,NQO2,PTGS2,PTGS1,CA6,CA12,CA7,CA15,SIRT1,TTR,CA3,CA14,LMNA,RAB9A,SMN1,HIF1A,BLM,CYP3A4,H
SD17B10,KMT2A,MEN1,AKR1B1,ADRA1D,VACV_BRZ_SERRO2_026,PPO2,CA5B,CA13,AMPC,GAA,PRKCZ,NPC1,PAK1,PPARG,AHR,CA9,CA5A,CA1,PMP22,KDM1A,PYK,NFKB1,NFKB2,CYP1A1,PIK3CB,TRPA1,MTOR,PIK3CA,NOS2,SLC6A2,CYP2C19,ABCB
1,ODC1,CYP1A2,CYP2C9,ABL1,BCR,MYC,ESR1,TERT,NFE2L2,ALOX5,CBR1,AKT1,YARS1,CYP2D6,LEF,THPO,ALOX15,PKM,USP2}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Transcription factor","Epigenetic regulator","Other cytosolic protein","Unclassified protein","Secreted protein","Other nuclear protein",Transporter,"Ion channel",Oxidored
uctase,"Cytochrome P450",Protease,Lyase,Eraser,Kinase,Hydrolase,"Nuclear receptor",Reader,"Family A G protein-coupled receptor",Transferase,"Voltage-gated ion channel","Electrochemical transporter","P
rimary active transporter",Ligase,"Cytochrome P450 family 1","Serine protease","Cytochrome P450 family 19","Lysine demethylase","Protein Kinase","Nuclear hormone receptor subfamily 1","Histone deacety
lase","Methyl-lysine/arginine binding protein","Cytochrome P450 family 3",Bromodomain,"Small molecule receptor (family A GPCR)","Transient receptor potential channel","SLC superfamily of solute carrie
rs","Cytochrome P450 family 2","ATP-binding cassette","Nuclear hormone receptor subfamily 3","Cytochrome P450 family 1B","Serine protease SC clan","Cytochrome P450 family 19A","Jumonji domain-containi
ng","CAMK protein kinase group","Nuclear hormone receptor subfamily 1 group F","HDAC class III","Tudor domain","Cytochrome P450 family 3A","Monoamine receptor","AGC protein kinase group","STE protein 
kinase group","Nuclear hormone receptor subfamily 1 group C","Lysine-specific demethylase","Cytochrome P450 family 1A","Atypical protein kinase group","SLC06 neurotransmitter transporter family","Cyto
chrome P450 family 2C","ABCB subfamily","Nuclear hormone receptor subfamily 3 group A","Cytochrome P450 1B1","Serine protease S9B subfamily","Cytochrome P450 19A1","CAMK protein kinase unique family",
"Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","Adrenergic receptor","AGC protein kinase PKC family","STE protein kinase STE20 family","Nuclear hormone receptor subfamil
y 1 group C member 3","Cytochrome P450 1A1","Atypical protein kinase PIKK family","Cytochrome P450 2C19","Cytochrome P450 2C9","Atypical protein kinase BCR family","Nuclear hormone receptor subfamily 
3 group A member 1","AGC protein kinase AKT family","AGC protein kinase PKC iota subfamily","STE protein kinase PAKA subfamily","Atypical protein kinase FRAP subfamily","Metallo protease","Cysteine pr
otease","Cytochrome P450 family 2D","Metallo protease MAE clan","Cysteine protease CA clan","Cytochrome P450 2D6","Metallo protease M34 family","Cysteine protease C19 family"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets",Transporters,"Ion channels","Catecholamine turnover","Cytochrome P450","Peptidases and proteinases","Carbonic anhydrases","Chromatin modifying enzymes","Kina
ses (EC 2.7.x.x)","1.-.-.- Oxidoreductases","Nuclear hormone receptors","Eicosanoid turnover",Transthyretin,"G protein-coupled receptors","3.2.1.- Glycosidases","SLC superfamily of solute carriers","A
ryl hydrocarbon receptor","Voltage-gated ion channels","L-Arginine turnover","ATP-binding cassette transporter family","Carboxylases and decarboxylases","Transcription factors","CYP1 family","SC: Seri
ne (S) Peptidases",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","1.14.11.- Histone demethylases","CAMK: Calcium/calmodulin-dependent protein kinases","1F. Retinoic acid-related orphans","Prostaglandin
 synthases",Cyclooxygenase,"3.5.1.- Histone deacetylases (HDACs)","CYP3 family",Adrenoceptors,"AGC: Containing PKA",PKG,"PKC families","SLC65 NPC-type cholesterol transporters","STE: Homologs of yeast
 Sterile 7","Sterile 11","Sterile 20 kinases","1C. Peroxisome proliferator-activated receptors","Lipid modifying kinases","Transient Receptor Potential channels",Atypical,"Nitric oxide synthases","SLC
6 neurotransmitter transporter family","CYP2 family: drug metabolising subset","ABCB subfamily",Decarboxylases,"Steroid hormone receptors","Basic leucine zipper domain TFs",Lipoxygenases,"S9: Prolyl o
ligopeptidase","CAMK-unique family","Protein kinase C (PKC) family","STE20 family",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","Phosphatidyl inositol 3' kinase-related kinases (PIKK) famil
y","Monoamine transporter subfamily","3A. Estrogen receptors","Akt (Protein kinase B","PKB) family","Iota subfamily","PAKA subfamily","FRAP subfamily","2.7.1.40 Pyruvate kinases","CA: Cysteine (C) Pep
tidases","C19: Ubiquitin-specific protease"}

> <pathway_reactome>
{Metabolism,"Immune System","Metabolism of proteins","Transport of small molecules","DNA Repair","Neuronal System","Gene expression (Transcription)","Cell Cycle","Protein localization","Signal Transdu
ction","Metabolism of RNA","Cellular responses to external stimuli",Disease,"Developmental Biology","Biological oxidations","Innate Immune System","Peptide hormone metabolism","O2/CO2 exchange in eryt
hrocytes","Metabolism of amino acids and derivatives","Base Excision Repair","Transmission across Chemical Synapses","RNA Polymerase II Transcription","Metabolism of lipids","Cell Cycle Checkpoints","
Mitochondrial protein import","Reversible hydration of carbon dioxide","Signaling by GPCR",Mitotic,"Signaling by Rho GTPases","Metabolism of non-coding RNA","Cellular responses to stress","DNA Double-
Strand Break Repair","Diseases of metabolism","Signaling by Nuclear Receptors","Plasma lipoprotein assembly",remodeling,"and clearance","Nervous system development","Cytokine Signaling in Immune syste
m","Intracellular signaling by second messengers","Signaling by Receptor Tyrosine Kinases","Ion channel transport","Diseases of signal transduction by growth factor receptors and second messengers","I
nfectious disease","Disorders of transmembrane transporters","Abacavir transport and metabolism","Chromosome Maintenance",Translation,"Phase I - Functionalization of compounds","Toll-like Receptor Cas
cades","Incretin synthesis",secretion,"and inactivation","Erythrocytes take up carbon dioxide and release oxygen","Melanin biosynthesis","Resolution of Abasic Sites (AP sites)","Neurotransmitter recep
tors and postsynaptic signal transmission","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","G1/S DNA Damage Checkpoints","Fatty acid metabolism","GPCR downs
tream signalling","M Phase","Rho GTPase cycle","snRNP Assembly","Cellular response to hypoxia","Homology Directed Repair","Branched-chain amino acid catabolism","Metabolism of steroids","GPCR ligand b
inding","Diseases of carbohydrate metabolism","ESR-mediated signaling","Plasma lipoprotein clearance","Axon guidance","Signaling by Interleukins","EGR2 and SOX10-mediated initiation of Schwann cell my
elination","PIP3 activates AKT signaling","Signaling by Insulin receptor","Stimuli-sensing channels","Signaling by FGFR in disease","Infection with Mycobacterium tuberculosis","SLC transporter disorde
rs","Abacavir transmembrane transport","Metabolism of polyamines","Mitotic G1 phase and G1/S transition","Telomere Maintenance","tRNA Aminoacylation","Amine Oxidase reactions","Toll Like Receptor 5 (T
LR5) Cascade","Cytochrome P450 - arranged by substrate type",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)","Resolution of AP sites via the multiple-nucleotide patch replacement pathw
ay","Activation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX3","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","p53-Dependent G1/S DNA damage checkpoint","Tran
scriptional Regulation by MECP2","Biosynthesis of DPA-derived SPMs","Arachidonic acid metabolism","FOXO-mediated transcription","G alpha (i) signalling events","Mitotic Metaphase and Anaphase","RHOBTB
 GTPase Cycle","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Metabolism of steroid hormones"
,"Class A/1 (Rhodopsin-like receptors)","Glycogen storage diseases","Extra-nuclear estrogen signaling","LDL clearance","EPH-Ephrin signaling","Regulation of gene expression by Hypoxia-inducible Factor
","Interleukin-12 family signaling","PTEN Regulation","Insulin receptor signalling cascade","TRP channels","Transcriptional Regulation by TP53","Signaling by FGFR1 in disease","Response of Mtb to phag
ocytosis","Defective SLC6A2 causes orthostatic intolerance (OI)","Regulation of ornithine decarboxylase (ODC)","G0 and Early G1","Transcriptional regulation by RUNX1","Extension of Telomeres","Cytosol
ic tRNA aminoacylation","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","MyD88 cascade initiated on plasma membrane","Endogenous sterols","PCNA-Dependent Long Patch Base Exc
ision Repair","Post NMDA receptor activation events","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of D-series resolvins","p53-Dependent G1 DNA Damage Response","Regulation of MEC
P2 expression and activity","Biosynthesis of DPAn-3 SPMs","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Regulation of FOXO transcriptional activity by acetylation","Visual phototransductio
n","Mitotic Anaphase","RHOBTB3 ATPase cycle","HDR through Homologous Recombination (HRR)","Biosynthesis of maresins","Pregnenolone biosynthesis","Amine ligand-binding receptors","Glycogen storage dise
ase type II (GAA)","Estrogen-stimulated signaling through PRKCZ","EPHB-mediated forward signaling","MECP2 regulates transcription factors","Interleukin-12 signaling","Regulation of PTEN gene transcrip
tion",Xenobiotics,"IRS-mediated signalling","Regulation of TP53 Activity","FGFR1 mutant receptor activation","Suppression of phagosomal maturation","Transcription of E2F targets under negative control
 by DREAM complex","RUNX1 regulates estrogen receptor mediated transcription","Telomere Extension By Telomerase","TAK1 activates NFkB by phosphorylation and activation of IKKs complex","Activation of 
AMPK downstream of NMDARs","Stabilization of p53","The canonical retinoid cycle in rods (twilight vision)","Nuclear Envelope (NE) Reassembly","Homologous DNA Pairing and Strand Exchange","Biosynthesis
 of maresin-like SPMs",Adrenoceptors,"Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","PI3K Cascade","Regulation of TP53 Expression and Degradation","Signaling by c
ytosolic FGFR1 fusion mutants","Inhibition of nitric oxide production","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of DPAn-3-derived 13-series r
esolvins","Autodegradation of the E3 ubiquitin ligase COP1","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange","Regulation of TP53 Degr
adation",Hemostasis,"Platelet activation","signaling and aggregation","Metabolism of carbohydrates","Uptake and actions of bacterial toxins","Platelet Aggregation (Plug Formation)","Glucose metabolism
","Uptake and function of anthrax toxins",Glycolysis,"Biosynthesis of DPAn-3-derived protectins and resolvins"}

> <broad_targets>
{CSNK2A1,NQO2,PTGS1,PTGS2}

> <broad_moa>
{"cytochrome P450 inhibitor","SIRT activator"}

> <synonyms>
{resveratrol,501-36-0,501360,trans-resveratrol,transresveratrol,"3,4',5-Trihydroxystilbene","3,4',5Trihydroxystilbene","(E)-5-(4-Hydroxystyryl)benzene-1,3-diol","(E)5(4Hydroxystyryl)benzene1,3diol","3
,5,4'-Trihydroxystilbene","3,5,4'Trihydroxystilbene",(E)-resveratrol,(E)resveratrol,"3,4',5-Stilbenetriol","3,4',5Stilbenetriol","5-((E)-2-(4-hydroxyphenyl)ethenyl)benzene-1,3-diol","5((E)2(4hydroxyph
enyl)ethenyl)benzene1,3diol",Resvida,3,4',T1558,SAM001246888,1502223,Resveratrol,CPD000058206,RESVERATROL}

> <pdid>
PD001353

> <targets>
{Antibiotic,Apoptosis,Autophagy,Bacterial,Fungal,IKK,Keap1-Nrf2,Mitophagy,Sirtuin}

> <classes>
{antifungal,antibacterial,Anti-infection,Apoptosis,Autophagy,Cell Cycle/DNA Damage,Epigenetics,NF-ºB}

> <pubchem_cids>
{445154}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 65 67  0  0  1  0            999 V2000
    8.8875    3.1996    0.0000 C   0  0
    7.6000    2.4300    0.0000 C   0  0  2  0  0  0
    6.2900    3.1700    0.0000 O   0  0
    5.0100    2.4600    0.0000 C   0  0
    5.0211    0.9600    0.0000 O   0  0
    3.7400    3.1400    0.0000 C   0  0
    2.4600    2.4600    0.0000 C   0  0  2  0  0  0
    2.4464    0.9601    0.0000 O   0  0
    1.1800    3.1700    0.0000 C   0  0
    0.0000    2.4600    0.0000 C   0  0  2  0  0  0
    0.0521    0.9609    0.0000 O   0  0
   -1.3900    3.1700    0.0000 C   0  0
   -2.6200    2.4600    0.0000 C   0  0  2  0  0  0
   -2.6061    0.9601    0.0000 O   0  0
   -3.8500    3.1400    0.0000 C   0  0
   -5.1800    2.4300    0.0000 C   0  0
   -6.4600    3.1400    0.0000 C   0  0  1  0  0  0
   -6.4503    4.6400    0.0000 O   0  0
   -7.7800    2.4300    0.0000 C   0  0  2  0  0  0
   -7.8372    0.9311    0.0000 O   0  0
   -9.0600    3.2500    0.0000 C   0  0
  -10.2600    2.4100    0.0000 C   0  0  2  0  0  0
  -10.3367    3.9080    0.0000 O   0  0
  -11.5700    3.1400    0.0000 C   0  0
  -12.8500    2.4100    0.0000 C   0  0  2  0  0  0
  -14.1470    3.1634    0.0000 O   0  0
  -12.8500    0.9200    0.0000 C   0  0  2  0  0  0
  -11.6000    0.2200    0.0000 C   0  0  2  0  0  0
  -11.5700   -1.2300    0.0000 C   0  0
  -10.1600   -2.0000    0.0000 C   0  0  1  0  0  0
  -10.1710   -3.5010    0.0000 O   0  0
  -11.4756   -4.2429    0.0000 C   0  0  1  0  0  0
  -12.7682   -3.4817    0.0000 O   0  0
  -14.0737   -4.2204    0.0000 C   0  0  1  0  0  0
  -15.3662   -3.4591    0.0000 C   0  0
  -14.0867   -5.7203    0.0000 C   0  0  2  0  0  0
  -15.3922   -6.4590    0.0000 O   0  0
  -12.7942   -6.4816    0.0000 C   0  0  1  0  0  0
  -12.8073   -7.9815    0.0000 N   0  0
  -11.4887   -5.7429    0.0000 C   0  0  1  0  0  0
  -10.1963   -6.5042    0.0000 O   0  0
   -8.7700   -1.2900    0.0000 C   0  0
   -7.4200   -2.0400    0.0000 C   0  0
   -6.0400   -1.3600    0.0000 C   0  0
   -4.6800   -2.1000    0.0000 C   0  0
   -3.3000   -1.4100    0.0000 C   0  0
   -1.9200   -2.1500    0.0000 C   0  0
   -0.5900   -1.4700    0.0000 C   0  0
    0.7100   -2.2200    0.0000 C   0  0
    2.0600   -1.5700    0.0000 C   0  0
    3.4200   -2.2700    0.0000 C   0  0
    4.7600   -1.5800    0.0000 C   0  0
    6.1600   -2.3300    0.0000 C   0  0
    7.5400   -1.6300    0.0000 C   0  0
    8.8600   -2.4100    0.0000 C   0  0
   10.2600   -1.6800    0.0000 C   0  0  2  0  0  0
   11.5931   -2.3677    0.0000 C   0  0
    9.9400    0.6300    0.0000 C   0  0  1  0  0  0
   11.0118    1.6794    0.0000 O   0  0
    7.6300    1.0000    0.0000 C   0  0  1  0  0  0
    6.4988    0.0149    0.0000 C   0  0
  -10.2900    0.9200    0.0000 O   0  0
  -14.1386    0.1501    0.0000 C   0  0
  -14.1154   -1.3497    0.0000 O   0  0
  -15.4493    0.8795    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  0
 28 29  1  1
 29 30  1  0
 30 31  1  6
 32 31  1  6
 32 33  1  0
 33 34  1  0
 34 35  1  6
 34 36  1  0
 36 37  1  1
 36 38  1  0
 38 39  1  6
 38 40  1  0
 40 32  1  0
 40 41  1  6
 30 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  1
 56 58  1  0
 58 59  1  6
 58 60  1  0
 60  2  1  0
 60 61  1  1
 28 62  1  0
 62 22  1  0
 27 63  1  6
 63 64  1  0
 63 65  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23883

> <plate>
PLATE 006

> <well>
D6

> <supplier_cmpd_name>
Nystatin

> <ctcr_id>
7170

> <supplier_cmpd_id>
T1678

> <smiles>
C[C@@H]1OC(=O)C[C@H](O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@]2(O)C[C@H](O)[C@H]([C@H](C[C@@H](O[C@H]3O[C@@H](C)[C@H](O)[C@@H](N)[C@H]3O)/C=C/C=C/C=C/C=C/CC/C=C/C=C/[C@H](C)[C@@H](O)[C@H]1C)O2)C(O)
=O

> <pd_targets>
{HSD17B10,FFP,LMNA,CYP2C19,CTDSP1}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein",Oxidoreductase,Transferase,Protease,"Cytochrome P450",Phosphatase,"Cysteine protease","Cytochrome P450 family 2","Protein Phosphatase","Cysteine protease CA clan","Cyto
chrome P450 family 2C","Serine/threonine protein phosphatase","Cysteine protease C1A family","Cytochrome P450 2C19"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Metabolism of amino acids and derivatives",Mitotic,"Biological oxidations","Branched-chain amino acid catabolism","M Phase","Phase I - Functionalization of compounds","Mitoti
c Metaphase and Anaphase","Cytochrome P450 - arranged by substrate type","Mitotic Anaphase",Xenobiotics,"Nuclear Envelope (NE) Reassembly","CYP2E1 reactions","Initiation of Nuclear Envelope (NE) Refor
mation"}

> <broad_targets>
{}

> <broad_moa>
{"fungal ergosterol inhibitor"}

> <synonyms>
{nystatin,"Nystatin (Fungicidin)",SCHEMBL10073781,1400-61-9,1400619,s1934,AKOS024464748,ZINC252517950,CCG-270578,CCG270578,NCGC00386193-01,NCGC0038619301,Q251005,S1934}

> <pdid>
PD014628

> <targets>
{Others,Antibiotic,Apoptosis,Fungal}

> <classes>
{Anti-infection,Apoptosis}

> <pubchem_cids>
{44424838}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

114123  0  0  0  0            999 V2000
   -0.3687   -5.4098    0.0000 C   0  0
   -1.3466   -5.6187    0.0000 C   0  0
   -1.8099   -7.0462    0.0000 C   0  0
   -1.1403   -7.7889    0.0000 C   0  0
   -3.2800   -7.3600    0.0000 C   0  0
   -4.3800   -6.7600    0.0000 N   0  0
   -4.4600   -5.4500    0.0000 C   0  0
   -5.7000   -4.8000    0.0000 C   0  0
   -5.7000   -3.5000    0.0000 C   0  0
   -4.4600   -2.7500    0.0000 C   0  0
   -4.4600   -1.3700    0.0000 C   0  0
   -3.3500   -0.7300    0.0000 C   0  0
   -2.1300   -1.3300    0.0000 C   0  0
   -2.1300   -2.7200    0.0000 N   0  0
   -3.3500   -3.4600    0.0000 C   0  0
   -3.3500   -4.8000    0.0000 C   0  0
   -2.4824   -5.2973    0.0000 O   0  0
   -0.9900   -0.7300    0.0000 C   0  0
    0.3150   -1.4696    0.0000 O   0  0
   -1.0600    0.5400    0.0000 O   0  0
   -2.2400    1.0800    0.0000 C   0  0
   -3.5022    0.2695    0.0000 C   0  0
   -2.2400    2.3600    0.0000 C   0  0
   -3.3500    2.9900    0.0000 N   0  0
   -3.3500    4.3800    0.0000 C   0  0
   -2.0275    5.0878    0.0000 O   0  0
   -4.4600    5.1200    0.0000 C   0  0
   -5.7000    4.7200    0.0000 C   0  0
   -6.4500    5.7900    0.0000 S   0  0
   -5.7000    6.8000    0.0000 C   0  0
   -4.4600    6.4300    0.0000 N   0  0
   -6.1000    8.0100    0.0000 C   0  0
   -5.2300    8.9600    0.0000 N   0  0
   -5.2300   10.2300    0.0000 C   0  0
   -6.3940   11.1761    0.0000 O   0  0
   -3.4100   10.6100    0.0000 C   0  0
   -3.0100   11.8900    0.0000 C   0  0
   -1.6300   11.9300    0.0000 S   0  0
   -1.2000   10.6400    0.0000 C   0  0
   -2.2400    9.8600    0.0000 N   0  0
    1.5600   10.1800    0.0000 C   0  0
    1.8300    8.8900    0.0000 N   0  0
    3.1800    8.3600    0.0000 C   0  0
    4.3316    9.3211    0.0000 O   0  0
    3.4200    7.1400    0.0000 C   0  0
    4.7000    6.6600    0.0000 N   0  0
    4.9600    5.4500    0.0000 C   0  0
    3.5852    4.8500    0.0000 O   0  0
    5.6400    4.4800    0.0000 C   0  0
    7.0500    4.4400    0.0000 C   0  0
    7.4500    3.0300    0.0000 S   0  0
    6.4800    2.2900    0.0000 C   0  0
    5.3000    2.9700    0.0000 N   0  0
    6.5200    1.0500    0.0000 C   0  0
    7.6600    0.4700    0.0000 C   0  0
    7.6900   -1.5100    0.0000 C   0  0
    6.5500   -2.0800    0.0000 C   0  0
    5.4000   -1.5100    0.0000 N   0  0
    5.4000    0.3400    0.0000 C   0  0
    1.0600    3.0900    0.0000 C   0  0
    0.5600    4.2400    0.0000 C   0  0
   -0.8500    4.2000    0.0000 S   0  0
   -1.0900    2.8300    0.0000 C   0  0
    0.0000    2.3300    0.0000 N   0  0
    6.5526   -3.5807    0.0000 C   0  0
    5.3074   -4.3989    0.0000 S   0  0
    5.7197   -5.8411    0.0000 C   0  0
    7.2188   -5.8946    0.0000 C   0  0
    7.7329   -4.4855    0.0000 N   0  0
    8.0582   -7.1356    0.0000 C   0  0
    9.5544   -7.0286    0.0000 O   0  0
    7.4029   -8.4859    0.0000 N   0  0
    8.2438   -9.7290    0.0000 C   0  0
    9.7400   -9.6219    0.0000 C   0  0
    7.5885  -11.0792    0.0000 C   0  0
    6.0923  -11.1863    0.0000 O   0  0
    8.4294  -12.3223    0.0000 N   0  0
    7.7741  -13.6725    0.0000 C   0  0
    6.2779  -13.7796    0.0000 C   0  0
    8.6150  -14.9157    0.0000 C   0  0
   10.1112  -14.8086    0.0000 N   0  0
    7.9600  -16.2652    0.0000 O   0  0
    6.5200   -0.3300    0.0000 N   0  0
    3.2800   -0.3300    0.0000 C   0  0
    2.2193    0.7307    0.0000 O   0  0
    3.2800   -1.8100    0.0000 C   0  0
    4.5680   -2.5789    0.0000 C   0  0
    2.0000   -2.5000    0.0000 N   0  0
    2.0000   -4.0000    0.0000 C   0  0
    3.2876   -4.7695    0.0000 O   0  0
    0.6800   -4.7100    0.0000 C   0  0
   -0.1784   -4.1970    0.0000 C   0  0
    0.6800   -6.1800    0.0000 N   0  0
   -0.5500   -6.9300    0.0000 C   0  0
   -1.4220   -6.4404    0.0000 O   0  0
   -0.5500   -8.4800    0.0000 C   0  0
    0.7164   -9.2840    0.0000 C   0  0
   -1.8900   -9.1100    0.0000 N   0  0
   -3.2400   -8.6400    0.0000 C   0  0
   -4.4489   -9.5280    0.0000 O   0  0
    2.2499    6.1965    0.0000 C   0  0
    0.8511    6.7381    0.0000 C   0  0
    2.4799    4.7143    0.0000 O   0  0
    2.7502   11.0783    0.0000 C   0  0
    2.5591   12.5661    0.0000 C   0  0
   -7.5704    8.3207    0.0000 C   0  0
   -8.0352    9.7468    0.0000 C   0  0
   -9.0378    8.6314    0.0000 O   0  0
   -8.5739    7.2047    0.0000 C   0  0
   -8.1090    5.7786    0.0000 C   0  0
  -10.0415    7.5147    0.0000 O   0  0
   -5.7440   -0.5898    0.0000 C   0  0
   -7.0596   -1.3104    0.0000 C   0  0
   -5.7107    0.9099    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16  7  1  0
 16 17  1  0
 13 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 27  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  3
 40 36  1  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 49  1  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  3
 58 59  1  0
 59 54  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 63 23  1  0
 63 64  2  0
 64 60  1  0
 57 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 65  2  0
 68 70  1  0
 70 71  2  0
 70 72  1  0
 72 73  1  0
 73 74  2  0
 73 75  1  0
 75 76  2  0
 75 77  1  0
 77 78  1  0
 78 79  2  0
 78 80  1  0
 80 81  1  0
 80 82  2  0
 54 83  1  0
 83 84  1  0
 84 85  2  0
 84 86  1  0
 86 87  1  0
 86 88  1  0
 88 89  1  0
 89 90  2  0
 89 91  1  0
 91 92  2  0
 91 93  1  0
 93 94  1  0
 94 95  2  0
 94 96  1  0
 96 97  1  0
 96 98  1  0
 98 99  1  0
 99  5  1  0
 99100  2  0
 45101  1  0
101102  1  0
101103  1  0
 41104  2  0
104105  1  0
 32106  1  0
106107  1  0
106108  1  0
106109  1  0
109110  1  0
109111  1  0
 11112  1  0
112113  1  0
112114  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23884

> <plate>
PLATE 006

> <well>
D7

> <supplier_cmpd_name>
Thiostrepton

> <ctcr_id>
5469

> <supplier_cmpd_id>
T1679

> <smiles>
CCC(C)C1NC2C=Cc3c(cc(nc3C2O)C(=O)OC(C)C4NC(=O)c5csc(n5)C(NC(=O)C6CSC(=N6)C(/NC(=O)C(NC(=O)c7csc(n7)C8(CCC(=NC8c9csc4n9)c%10scc(n%10)C(=O)NC(=C)C(=O)NC(=C)C(N)=O)NC(=O)C(C)NC(=O)C(=C)NC(=O)C(C)NC1=O)C(
C)O)=C\C)C(C)(O)C(C)O)C(C)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{FOXM1}

> <broad_moa>
{"FOXM1 inhibitor","protein synthesis inhibitor"}

> <synonyms>
{thiostrepton,Bryamycin,Thiactin,1393-48-2,1393482,SR-05000001899,SR05000001899,NCGC00016576-01,NCGC0001657601,CAS-1393-48-2,CAS1393482,Prestwick2_000522,Prestwick2000522,Prestwick2-000522,"Prestwick2
 000522",DSSTox_CID_20625,DSSToxCID20625,DSSTox-CID-20625,"DSSTox CID 20625",DSSTox_RID_79517,DSSToxRID79517,DSSTox-RID-79517,"DSSTox RID 79517",DSSTox_GSID_40625,DSSToxGSID40625,DSSTox-GSID-40625,"DS
STox GSID 40625",SCHEMBL25847,BSPBio_002468,BSPBio002468,BSPBio-002468,"BSPBio 002468",SPECTRUM1505111,CHEMBL410968,HMS1569J05,HMS2093I06,Pharmak,1505111,THIOSTREPTON}

> <pdid>
PD000625

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{16129666,101290202}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 23 26  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.4266    1.7302    0.0000 C   0  0  1  0  0  0
   -3.8884    1.4020    0.0000 C   0  0  2  0  0  0
   -4.9044    2.5055    0.0000 C   0  0
   -4.3365   -0.0295    0.0000 O   0  0
   -1.8253    3.1044    0.0000 C   0  0
   -0.3326    2.9571    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6640    0.1279    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    3.8971    0.7500    0.0000 C   0  0
    3.8971   -0.7500    0.0000 C   0  0  2  0  0  0
    5.1962   -1.5000    0.0000 C   0  0
    5.1962   -3.0000    0.0000 C   0  0  1  0  0  0
    3.8971   -3.7500    0.0000 C   0  0
    2.5981   -3.0000    0.0000 C   0  0
    2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
    1.2990   -2.2500    0.0000 C   0  0
    6.4952   -3.7500    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  5  9  1  1
  9 10  1  0
  3 10  1  1
  4 11  1  0
 11 12  1  0
  1 12  1  1
  4 13  1  1
  2 14  1  6
 14 15  1  0
 16 15  1  6
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21  1  1  0
 21 16  1  0
 21 22  1  1
 18 23  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23885

> <plate>
PLATE 006

> <well>
D8

> <supplier_cmpd_name>
5Beta-Pregnane-3Alpha,20alpha-Diol

> <ctcr_id>
12280

> <supplier_cmpd_id>
T1688

> <smiles>
[C@@H]12[C@H]([C@H]3[C@@]([C@@H]([C@H](C)O)CC3)(CC1)C)CC[C@@H]1C[C@@H](CC[C@]21C)O

> <pd_targets>
{LMNA,GPBAR1}

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

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Bile acid receptor"}

> <pathway_reactome>
{"Cell Cycle",Disease,Mitotic,"Infectious disease","M Phase","Leishmania infection","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","Mitotic Anaphase","Anti-inflammatory res
ponse favouring Leishmania parasite infection","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BETAPREGNANE3ALPH,pregnanediol,80-92-2,80922,Pregnandiol,"5beta-Pregnane-3alpha,20alpha-diol","5betaPregnane3alpha,20alphadiol",UNII-JR3JD1Y22C,UNIIJR3JD1Y22C,JR3JD1Y22C,"Pregnane-3,20-diol, (3a,5b,2
0S)-","Pregnane3,20diol, (3a,5b,20S)",CHEBI:8387,"NSC 1612","5.beta.-Pregnane,20.alpha.-dihydroxy-","5.beta.Pregnane,20.alpha.dihydroxy","Pregnandiol (JAN)",Pregnane-3,Pregnane3,(3.alp,T1688,"5Beta-Pr
egnane-3Alpha,20alpha-Diol"}

> <pdid>
PD014487

> <targets>
{ER}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{219833}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 12 13  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11  5  1  0
 11 12  2  0
 12  2  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23886

> <plate>
PLATE 006

> <well>
D9

> <supplier_cmpd_name>
7-Hydroxycoumarin

> <ctcr_id>
4184

> <supplier_cmpd_id>
T1693

> <smiles>
Oc1ccc2C=CC(=O)Oc2c1

> <pd_targets>
{LOX1.1,ERAP1,CA9,KDM4E,CASP7,CA12,NTBBF1.1,GAA,GLA,CA1,HPGD,HSD17B10,ALDH1A1,AKR1B1,KMT2A,MEN1,CASP1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Transcription factor",Oxidoreductase,Protease,Lyase,Eraser,Hydrolase,Reader,"Metallo protease","Lysine demethylase","Cysteine protease",Bromodomain,"Metallo protease MA
E clan","Jumonji domain-containing","Cysteine protease CD clan","Cysteine protease CA clan","Metallo protease M1 family","Cysteine protease C14 family","Cysteine protease C1A family"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","Carbonic anhydrases","Chromatin modifying enzymes","3.2.1.- Glycosidases","Eicosanoid turnover","1.-.-.- Oxidoreductases","MA: Metallo (M) Peptidases","1.14.11.-
 Histone demethylases","CD: Cysteine (C) Peptidases","Prostaglandin synthases","M1: Aminopeptidase N","C14: Caspase"}

> <pathway_reactome>
{"Immune System","Cellular responses to external stimuli","Programmed Cell Death",Metabolism,Disease,"Gene expression (Transcription)","Adaptive Immune System","Cellular responses to stress",Apoptosis
,"Reversible hydration of carbon dioxide","Diseases of metabolism","Metabolism of lipids","Cytokine Signaling in Immune system","Metabolism of amino acids and derivatives","Biological oxidations","RNA
 Polymerase II Transcription","Class I MHC mediated antigen processing & presentation","Cellular response to hypoxia","Intrinsic Pathway for Apoptosis","Diseases of carbohydrate metabolism","Sphingoli
pid metabolism","Signaling by Interleukins","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain amino acid catabolism","Phase I - Functionalization of compounds","Metabolism of
 steroids","Generic Transcription Pathway","Antigen Presentation: Folding","assembly and peptide loading of class I MHC","Regulation of gene expression by Hypoxia-inducible Factor","Apoptotic factor-m
ediated response","Glycogen storage diseases","Glycosphingolipid metabolism","Interleukin-12 family signaling","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Metabolism of steroid hormones","
Transcriptional Regulation by TP53","Cytochrome c-mediated apoptotic response","Glycogen storage disease type II (GAA)","Interleukin-12 signaling","Biosynthesis of D-series resolvins","Pregnenolone bi
osynthesis","TP53 Regulates Transcription of Cell Death Genes","Activation of caspases through apoptosome-mediated cleavage","Gene and protein expression by JAK-STAT signaling after Interleukin-12 sti
mulation","TP53 Regulates Transcription of Caspase Activators and Caspases"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{7-hydroxycoumarin,7hydroxycoumarin,93-35-6,93356,7-Hydroxy-2H-chromen-2-one,7Hydroxy2Hchromen2one,7-hydroxycoumarine,7hydroxycoumarine,Hydrangin,Skimmetin,Hydrangine,Skimmetine,7-Oxycoumarin,7Oxycoum
arin,Umbelliferon,"2H-1-Benzopyran-2-one, 7-hydroxy-","2H1Benzopyran2one, 7hydroxy",7-Hydroxy-2H-1-benzopyran-2-one,7Hydroxy2H1benzopyran2one,beta-Umbelliferone,betaUmbelliferone,T1693,231084,7-Hydrox
ycoumarin,UMBELLIFERONE}

> <pdid>
PD002087

> <targets>
{}

> <classes>
{phytoalexin,antifungal}

> <pubchem_cids>
{5281426}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 29 33  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.4133    1.7530    0.0000 C   0  0
    1.8032    3.1233    0.0000 N   0  0
    2.4134    4.4924    0.0000 C   0  0
    3.9053    4.6489    0.0000 O   0  0
    1.5317    5.7059    0.0000 C   0  0
    0.0400    5.5491    0.0000 C   0  0
   -0.5701    4.1788    0.0000 C   0  0
    0.3114    2.9665    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 O   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.8417    6.7626    0.0000 C   0  0
   -1.4181    5.3777    0.0000 O   0  0
   -1.6822    7.9814    0.0000 C   0  0
   -3.1799    7.8988    0.0000 C   0  0
   -0.2316    8.1329    0.0000 C   0  0
   -1.1133    9.3464    0.0000 O   0  0
    1.2601    8.2897    0.0000 O   0  0
    2.1418    7.0762    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12  6  1  0
 12 13  1  0
 13  4  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21  3  1  0
 21 15  1  0
 10 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 22 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29  9  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23887

> <plate>
PLATE 006

> <well>
D10

> <supplier_cmpd_name>
SN-38

> <ctcr_id>
5155

> <supplier_cmpd_id>
T1703

> <smiles>
CCc1c2CN3C(=O)C4=C(C=C3c2nc5ccc(O)cc15)C(O)(CC)C(=O)OC4

> <pd_targets>
{KMT2A,MEN1,RORC,TOP1,CYP3A4,ABCG2}

> <pathway_gtopdb>
{"Epigenetic regulator","Transcription factor",Reader,"Nuclear receptor",Bromodomain,"Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor sub
family 1 group F member 3",Enzyme,Transporter,Isomerase,"Cytochrome P450","Primary active transporter","Cytochrome P450 family 3","ATP-binding cassette","Cytochrome P450 family 3A","ABCG subfamily","C
ytochrome P450 3A4"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1F. Retinoic acid-related orphans",Enzymes,Transporters,"DNA topoisomerases","Cytochrome P450","ATP-binding cassette transporter family","CYP3 family","ABCG sub
family"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX3","RUNX3 Regulates Immune Response and Cell Migration","Metabol
ism of proteins",Metabolism,"Post-translational protein modification","Metabolism of lipids","Abacavir transport and metabolism",SUMOylation,"Biosynthesis of specialized proresolving mediators (SPMs)"
,"Abacavir transmembrane transport","SUMO E3 ligases SUMOylate target proteins","Biosynthesis of DHA-derived SPMs","SUMOylation of DNA replication proteins","Biosynthesis of maresins","Biosynthesis of
 maresin-like SPMs"}

> <broad_targets>
{TOP1}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{N3,130144-34-2,130144342,LSM-6189,LSM6189,CHEMBL10206,SCHEMBL733477,SCHEMBL13420265,CHEBI:94969,AMY4248,HMS3269N09,CE0031,STL452994,AKOS015900553,"(R)-7-Ethyl-10-Hydroxy Camptothecin","(R)7Ethyl10Hyd
roxy Camptothecin","rac-4,11-Diethyl-9-hydroxycamptothecin","rac4,11Diethyl9hydroxycamptothecin",SY013197,FT-0630943,FT0630943,FT-0674607,FT0674607,FT-0674608,FT0674608,BRD,S4908,SN-38}

> <pdid>
PD003690

> <targets>
{Topoisomerase}

> <classes>
{"DNA Damage"}

> <pubchem_cids>
{4014291}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    7.7938   -3.0046    0.0000 C   0  0
    6.4946   -3.7543    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    3.8919   -5.2525    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  6 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 14  1  0
 21 22  1  0
 22 10  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23888

> <plate>
PLATE 006

> <well>
D11

> <supplier_cmpd_name>
Diosmetin

> <ctcr_id>
622

> <supplier_cmpd_id>
T1704

> <smiles>
COc1ccc(cc1O)C2=CC(=O)c3c(O)cc(O)cc3O2

> <pd_targets>
{CYP1B1,CYP1A1,CYP1A2,IPMK,AURKB,ABCC1,MAPK14,KDM1A,MAPK10,IP6K2}

> <pathway_gtopdb>
{Enzyme,Transporter,"Epigenetic regulator","Cytochrome P450",Transferase,Kinase,"Primary active transporter",Eraser,"Cytochrome P450 family 1","Protein Kinase","ATP-binding cassette","Lysine demethyla
se","Cytochrome P450 family 1B","Cytochrome P450 family 1A","Other protein kinase group","ABCC subfamily","CMGC protein kinase group","Lysine-specific demethylase","Cytochrome P450 1B1","Cytochrome P4
50 1A1","Other protein kinase AUR family","CMGC protein kinase MAPK family","CMGC protein kinase p38 subfamily","CMGC protein kinase JNK subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Cytochrome P450","Catalytic receptors","ATP-binding cassette transporter family","Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","CYP1 family","Receptor kinases",
"ABCC subfamily","CMGC: Containing CDK",MAPK,GSK3,"CLK families","1.14.11.- Histone demethylases","Other protein kinases","Mitogen-activated protein kinases (MAP kinases)","Aurora kinase (Aur) family"
,"p38 subfamily","JNK subfamily"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Immune System","Signal Transduction","Biological oxidations","Inositol phosphate metabolism",Mitotic,"Metabolism of lipids","Innate Immune System","Intracellular signaling by
 second messengers","Cytokine Signaling in Immune system","Phase I - Functionalization of compounds","Synthesis of IPs in the nucleus","M Phase","Fatty acid metabolism","Toll-like Receptor Cascades","
PIP3 activates AKT signaling","Interferon Signaling","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","Arachidonic acid metabolism","Toll Like Receptor 5 (TLR5) Cascade"
,"PTEN Regulation","Interferon alpha/beta signaling","Endogenous sterols",Xenobiotics,"Mitotic Anaphase","Synthesis of Leukotrienes (LT) and Eoxins (EX)","MyD88 cascade initiated on plasma membrane","
Regulation of PTEN gene transcription","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Separation of Sister Chromatids","MAP kinase activation","MAPK targets/ Nuclear events mediat
ed by MAP kinases","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{CYP1B1}

> <broad_moa>
{"aryl hydrocarbon receptor agonist"}

> <synonyms>
{Diosmetin,520-34-3,520343,"Luteolin 4'-methyl ether","Luteolin 4'methyl ether","5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one","5,7dihydroxy2(3hydroxy4methoxyphenyl)4Hchromen4one",Sali
nigricoflavonol,4'-Methylluteolin,4'Methylluteolin,"3',5,7-trihydroxy-4'-methoxyflavone","3',5,7trihydroxy4'methoxyflavone","5,7,3'-Trihydroxy-4'-methoxyflavone","5,7,3'Trihydroxy4'methoxyflavone",5,7
-Dihydroxy-2-(3-hy,7Dihydroxy2(3hy,T1704,1504068,DIOSMETIN}

> <pdid>
PD010735

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5281612}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 23 24  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0  1  0  0  0
    1.3092    5.2494    0.0000 C   0  0  2  0  0  0
    0.0127    6.0039    0.0000 O   0  0
    2.6108    5.9949    0.0000 C   0  0  1  0  0  0
    2.6160    7.4949    0.0000 O   0  0
    3.9072    5.2405    0.0000 C   0  0  1  0  0  0
    5.2088    5.9860    0.0000 O   0  0
    3.9020    3.7405    0.0000 O   0  0
    2.6004    2.9949    0.0000 C   0  0  2  0  0  0
    2.5984    1.4941    0.0000 C   0  0
    3.8959    0.7415    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  6
  7  6  1  1
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
 15  7  1  0
 15 16  1  6
 16 17  1  0
  5 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  6
 20 22  1  0
 22  3  1  0
 22 23  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23889

> <plate>
PLATE 006

> <well>
E2

> <supplier_cmpd_name>
Chitosan

> <ctcr_id>
6640

> <supplier_cmpd_id>
T1715

> <smiles>
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{alpha-Cellobiose,alphaCellobiose,"CELLOBIOSE (D(+))",alpha-D-cellobiose,alphaDcellobiose,4-O-beta-D-glucopyranosyl-alpha-D-glucopyranose,4ObetaDglucopyranosylalphaDglucopyranose,CHEBI:28676,cellobios
e,beta-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose,betaDglucopyranosyl(1>4)alphaDglucopyranose,CBK,CELLBIOSE,Spectrum_001154,Spectrum001154,Spectrum-001154,"Spectrum 001154",SpecPlus_000444,SpecPlus
000444,SpecPlus-000444,"SpecPlus 000444",Spectrum2_0,Spectrum20,Spectrum2-0,"Spectrum2 0",T5086,T0586,T1715,T2880,T0584L,T0584,1502231,"D-Lactose monohydrate",Lactose,Chitosan,D-Cellobiose,"D-(+)-Malt
ose monohydrate",Maltose}

> <pdid>
PD158816

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{441014}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 18 20  0  0  1  0            999 V2000
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    3.6065    0.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000    3.0000    0.0000 O   0  0
    3.1884   -2.6408    0.0000 C   0  0  2  0  0  0
    2.3980   -3.8950    0.0000 O   0  0
    3.3718   -5.0359    0.0000 C   0  0  1  0  0  0
    4.7578   -4.4622    0.0000 C   0  0  2  0  0  0
    4.6405   -2.9668    0.0000 C   0  0
    6.0366   -5.2463    0.0000 O   0  0
    3.0187   -6.4919    0.0000 C   0  0
    1.5797   -6.9155    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  2  1  0
  6 10  1  0
 11  1  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
 14 16  1  6
 13 17  1  1
 17 18  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23890

> <plate>
PLATE 006

> <well>
E3

> <supplier_cmpd_name>
2'-Deoxyinosine

> <ctcr_id>
13713

> <supplier_cmpd_id>
T1709

> <smiles>
n1(c2c(nc1)c(ncn2)O)[C@@H]1O[C@@H]([C@H](C1)O)CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{'DEOXYINOSIN,2'-Deoxyinosine,2'Deoxyinosine,890-38-0,890380,deoxyinosine,"Inosine, 2'-deoxy-","Inosine, 2'deoxy",UNII-HN0RQ6SBWQ,UNIIHN0RQ6SBWQ,delta-Ino,deltaIno,d-Ino,dIno,9-(2-Deoxy-beta-D-ribofur
anosyl)hypoxanthine,9(2DeoxybetaDribofuranosyl)hypoxanthine,HN0RQ6SBWQ,MFCD00005762,CHEBI:28997,9-(2-deoxy-beta-D-erythro-pentofuranosyl)-9H-purin-6-ol,9(2deoxybetaDerythropentofuranosyl)9Hpurin6ol,9-
((2R,9((2R,4S,T1709}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{135398593}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 27 29  0  0  1  0            999 V2000
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    3.6065    0.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000    3.0000    0.0000 N   0  0
    3.1884   -2.6408    0.0000 C   0  0  2  0  0  0
    4.6405   -2.9668    0.0000 O   0  0
    4.7578   -4.4622    0.0000 C   0  0  1  0  0  0
    3.3718   -5.0359    0.0000 C   0  0  2  0  0  0
    2.3980   -3.8950    0.0000 C   0  0  1  0  0  0
    0.9019   -4.0031    0.0000 O   0  0
    3.0213   -6.4943    0.0000 O   0  0
    6.0367   -5.2427    0.0000 C   0  0
    7.3548   -4.5250    0.0000 O   0  0
    8.6359   -5.3068    0.0000 P   0  0
    8.5989   -6.8064    0.0000 O   0  0
    9.9540   -4.5892    0.0000 O   0  0
   11.2351   -5.3710    0.0000 P   0  0
   12.5524   -4.6537    0.0000 O   0  0
   12.5151   -6.1530    0.0000 O   0  0
   11.1981   -6.8705    0.0000 O   0  0
    7.3188   -6.0248    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  2  1  0
  6 10  1  0
 11  1  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
 15 16  1  1
 14 17  1  1
 13 18  1  6
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 20 27  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23891

> <plate>
PLATE 006

> <well>
E4

> <supplier_cmpd_name>
ADP

> <ctcr_id>
12163

> <supplier_cmpd_id>
T1723

> <smiles>
n1(c2c(nc1)c(ncn2)N)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(OP(=O)(O)O)O

> <pd_targets>
{P2RY1,P2RY2,P2RY12,P2RX1,P2RX3,HSP90B1,P2RY4,AK2,P2RY11,P2RX4,TRPM4,MAPKAPK2,LMNA,HSPA8,P2RX5,HSPA1A,P2RX2,P2RY13,GPR17,P2RX6,TRAP1,JAK2,MAP3K7,KCNT2,P2RX7,RYR2,RYR3,KCNJ8,KCNJ11,ITPR1,RYR1,ABL2,ABL1
,CFTR,IMPA1,P2RY6,FFP,HSP90AA1,HSP90AB1,HSPA5,CCK,WALK,NT5E}

> <pathway_gtopdb>
{"Membrane receptor","Ion channel","Other membrane protein",Enzyme,"Other nuclear protein","Other cytosolic protein","Family A G protein-coupled receptor","Ligand-gated ion channel",Transferase,"Volta
ge-gated ion channel",Kinase,"Other ion channel","Small molecule receptor (family A GPCR)","P2X receptor","Transient receptor potential channel","Protein Kinase","Ryanodine receptor","Potassium channe
ls","IP3 receptor","Chloride channel","Nucleotide-like receptor (family A GPCR)","CAMK protein kinase group","Lipid-like ligand receptor (family A GPCR)","TK protein kinase group","TKL protein kinase 
group","Inwardly rectifying potassium channel","Cystic fibrosis transmembrane conductance regulator","Purine receptor","CAMK protein kinase MAPKAPK family","Leukotriene receptor","Tyrosine protein kin
ase JakA family","TKL protein kinase MLK family","Tyrosine protein kinase Abl family","CAMK protein kinase MAPKAPK subfamily","TKL protein kinase TAK1 subfamily","Unclassified protein","Secreted prote
in",Hydrolase,Phosphatase}

> <pathway_chembl>
{Receptors,"Ion channels","Other protein targets",Enzymes,"G protein-coupled receptors","Ligand-gated ion channels","Heat shock proteins","Voltage-gated ion channels","Kinases (EC 2.7.x.x)","Catalytic
 receptors","Other ion channels","P2Y receptors","P2X receptors","Transient Receptor Potential channels","CAMK: Calcium/calmodulin-dependent protein kinases","Orphan and other 7TM receptors","Receptor
 kinases","Potassium channels","Ryanodine receptors","IP<sub>3</sub> receptors","Chloride channels","MAPK-Activated Protein Kinase (MAPKAPK) family","Class A Orphans","TK: Tyrosine kinase","TKL: Tyros
ine kinase-like","Calcium- and sodium-activated potassium channels","Inwardly rectifying potassium channels",CFTR,"MAPKAPK subfamily","Non-receptor tyrosine kinases (nRTKs)","Mixed Lineage Kinase (MLK
) family","Janus kinase (JakA) family","TAK1 subfamily","Abl family","Inositol phosphate turnover","Adenosine turnover","Inositol monophosphatase"}

> <pathway_reactome>
{"Signal Transduction",Hemostasis,"Immune System",Metabolism,Disease,"Transport of small molecules","Cell Cycle","Cellular responses to external stimuli","Muscle contraction","Neuronal System","Develo
pmental Biology",Autophagy,"Signaling by GPCR","Platelet homeostasis","Cytokine Signaling in Immune system","Metabolism of nucleotides","Infectious disease","Ion channel transport","Innate Immune Syst
em",Mitotic,"Cellular responses to stress","The citric acid (TCA) cycle and respiratory electron transport","Cardiac conduction","Potassium Channels","Disorders of transmembrane transporters","Nervous
 system development",Macroautophagy,"GPCR ligand binding","Platelet calcium homeostasis","Signaling by Interleukins","Interconversion of nucleotide di- and triphosphates","Leishmania infection","Stimu
li-sensing channels","Toll-like Receptor Cascades","M Phase","Cellular response to heat stress","Respiratory electron transport","ATP synthesis by chemiosmotic coupling","and heat production by uncoup
ling proteins.","Mitotic G1 phase and G1/S transition","Ion homeostasis","Inwardly rectifying K+ channels","ABC transporter disorders","GPCR downstream signalling","Axon guidance","Selective autophagy
","Class A/1 (Rhodopsin-like receptors)","Elevation of cytosolic Ca2+ levels","Interleukin-4 and Interleukin-13 signaling","Leishmania parasite growth and survival","Cell recruitment (pro-inflammatory
 response)","TRP channels","Toll Like Receptor 5 (TLR5) Cascade","Mitotic Metaphase and Anaphase","HSF1-dependent transactivation","G1 Phase","Toll Like Receptor 4 (TLR4) Cascade","ATP sensitive Potas
sium channels","Defective ABCC8 can cause hypo- and hyper-glycemias","G alpha (i) signalling events","Signaling by ROBO receptors","Parasite infection",Aggrephagy,"Nucleotide-like (purinergic) recepto
rs","Anti-inflammatory response favouring Leishmania parasite infection","Purinergic signaling in leishmaniasis infection","MyD88 cascade initiated on plasma membrane","Mitotic Anaphase","Attenuation 
phase","Eicosanoid ligand-binding receptors","Cyclin D associated events in G1","MyD88-independent TLR4 cascade","Opioid Signalling","Role of ABL in ROBO-SLIT signaling","Leishmania phagocytosis","P2Y
 receptors","ADORA2B mediated anti-inflammatory cytokines production","MAP kinase activation","Nuclear Envelope (NE) Reassembly","Leukotriene receptors","TRIF(TICAM1)-mediated TLR4 signaling","G-prote
in mediated events","FCGR3A-mediated phagocytosis","MAPK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclear Envelope (NE) Reformation","TRAF6-mediated induction of TAK1 complex wi
thin TLR4 complex","PLC beta mediated events","CREB phosphorylation","Inositol phosphate metabolism","Synthesis of IP2",IP,"and Ins in the cytosol","Mitotic G2-G2/M phases","G2/M Transition","Regulati
on of HSF1-mediated heat shock response","The role of GTSE1 in G2/M progression after G2 checkpoint","Centrosome maturation","Peptide ligand-binding receptors","Loss of proteins required for interphas
e microtubule organization from the centrosome","Loss of Nlp from mitotic centrosomes"}

> <broad_targets>
{ABCA1,ABCB1,ABCB11,ABCC2,ABCC8,ABCC9,ABCG1,ABL1,ABL2,ACSL1,ACSS1,ACSS2,ACVR1,ACVR1B,ACVRL1,ADCY1,ADRBK1,ADRBK2,AFG3L2,AKT1,ALK,AMHR2,APAF1,ARAF,ASNA1,ASNS,ASS1,CDK15,GPR17,ITPR1,NAE1,NT5C2,P2RY1,P2RY
11,P2RY13,P2RY2,P2RY4,PRKAA1,RYR1,RYR2,RYR3,SLC25A4,TNK2,TRPM4,TRPM7}

> <broad_moa>
{"adenosine receptor agonist"}

> <synonyms>
{"Adenosine 5'-diphosphate","Adenosine 5'diphosphate","Adenosine diphosphate",58-64-0,58640,"Adenosine 5'-(trihydrogen diphosphate)","Adenosine 5'(trihydrogen diphosphate)",ADP,adenosine-5'-diphosphat
e,adenosine5'diphosphate,"adenosine pyrophosphate","5'-Adenylphosphoric acid","5'Adenylphosphoric acid","adenosine 5'-pyrophosphate","adenosine 5'pyrophosphate","ADP (nucleotide)",5'-Adp,5'Adp,Adenosi
ndiphos,T1723}

> <pdid>
PD119336

> <targets>
{"Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{6022}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 23 25  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8813   -1.4408    0.0000 C   0  0
   -4.8896   -2.5354    0.0000 O   0  0
   -6.2433   -1.8893    0.0000 C   0  0  2  0  0  0
   -7.5587   -2.6066    0.0000 C   0  0
   -7.5962   -4.1069    0.0000 O   0  0
   -8.9138   -4.8255    0.0000 P   0  0
  -10.1939   -4.0436    0.0000 O   0  0
  -10.2311   -5.5430    0.0000 O   0  0
   -8.9513   -6.3250    0.0000 O   0  0
   -6.0471   -0.4022    0.0000 C   0  0  1  0  0  0
   -7.1349    0.6307    0.0000 O   0  0
   -4.5721   -0.1292    0.0000 C   0  0  1  0  0  0
   -3.9177    1.2205    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  2  1  0
 10  6  2  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  2  0
 13 20  1  0
 20 21  1  1
 20 22  1  0
 22 11  1  0
 22 23  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23892

> <plate>
PLATE 006

> <well>
E5

> <supplier_cmpd_name>
Adenosine 5'-monophosphate

> <ctcr_id>
3712

> <supplier_cmpd_id>
T2133

> <smiles>
Nc1ncnc2n(cnc12)C3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O

> <pd_targets>
{PKM,PYK,RXFP1,CCK,FBP1,DNPH1,SRC,TRPM2,P2RY1,P2RY11,TRPM4,P2RY2,PRKAA1,PRKAB1,PRKAG1,AK2,ADORA2A,POL,PRKAA2,PRKAB2,PRKAG2,PRKAG3,SMN1,LDHA,ADORA1,CREB1}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Secreted protein","Ion channel","Epigenetic regulator","Unclassified protein",Transferase,"Family A G protein-coupled receptor",Hydrolase,Kinase,"Voltage-gated ion channel
",Protease,Reader,Oxidoreductase,"Peptide receptor (family A GPCR)","Protein Kinase","Transient receptor potential channel","Small molecule receptor (family A GPCR)","Aspartic protease","Methyl-lysine
/arginine binding protein","Protein kinase regulatory subunit","Relaxin-like peptide receptor (family A GPCR)","TK protein kinase group","Nucleotide-like receptor (family A GPCR)","Monoamine-derivativ
e receptor (family A GPCR)","CAMK protein kinase group","Aspartic protease AA clan","Tudor domain","Relaxin receptor","Tyrosine protein kinase Src family","Purine receptor","Melatonin receptor","CAMK 
protein kinase CAMK1 family","Adenosine receptor","Aspartic protease A2A subfamily","CAMK protein kinase AMPK subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","2.7.1.40 Pyruvate kinases","G protein-coupled receptors","Catalytic receptors","Voltage-gated ion channels","Kinases (EC 2.7.x.x)","Relaxin family peptide receptors"
,"Receptor kinases","Transient Receptor Potential channels","P2Y receptors","Receptor guanylyl cyclase (RGC) family","Adenosine receptors","CAMK: Calcium/calmodulin-dependent protein kinases","TK: Tyr
osine kinase","Nitric oxide (NO)-sensitive (soluble) guanylyl cyclase","CAMK-like (CAMKL) family","Non-receptor tyrosine kinases (nRTKs)","AMPK subfamily","Src family"}

> <pathway_reactome>
{Metabolism,Disease,"Signal Transduction","Transport of small molecules","Metabolism of RNA","Immune System","Gene expression (Transcription)","Metabolism of carbohydrates","Infectious disease","Signa
ling by GPCR","Metabolism of nucleotides","Signaling by Receptor Tyrosine Kinases","Ion channel transport","Metabolism of non-coding RNA","The citric acid (TCA) cycle and respiratory electron transpor
t","Innate Immune System","RNA Polymerase II Transcription","Glucose metabolism","Leishmania infection","GPCR ligand binding","Nucleobase catabolism","Signaling by NTRKs","Stimuli-sensing channels","I
nterconversion of nucleotide di- and triphosphates","snRNP Assembly","Pyruvate metabolism and Citric Acid (TCA) cycle","Toll-like Receptor Cascades","Generic Transcription Pathway",Glycolysis,"Leishma
nia parasite growth and survival","Class A/1 (Rhodopsin-like receptors)",Gluconeogenesis,"Purine catabolism","Signaling by NTRK1 (TRKA)","TRP channels","Pyruvate metabolism","Toll Like Receptor 5 (TLR
5) Cascade","Transcriptional Regulation by TP53","Anti-inflammatory response favouring Leishmania parasite infection","Peptide ligand-binding receptors","Signalling to ERKs","Nucleotide-like (purinerg
ic) receptors","MyD88 cascade initiated on plasma membrane","Regulation of TP53 Activity","ADORA2B mediated anti-inflammatory cytokines production","Signalling to RAS","P2Y receptors","Adenosine P1 re
ceptors","MAP kinase activation","Regulation of TP53 Activity through Phosphorylation","p38MAPK events","MAPK targets/ Nuclear events mediated by MAP kinases","CREB phosphorylation"}

> <broad_targets>
{ACSL1,ACSS1,ACSS2,ADCY1,ADK,CREB1,FBP1,HINT1,PDE4B,PDE4D,PIM1,PRKAA1,PRKAB1,PRKAB2,PYGL,TRPM4}

> <broad_moa>
{"adenosine receptor agonist"}

> <synonyms>
{SR-05000001747,SR05000001747,Spectrum_000075,Spectrum000075,Spectrum-000075,"Spectrum 000075",Spectrum2_001202,Spectrum2001202,Spectrum2-001202,"Spectrum2 001202",Spectrum3_000602,Spectrum3000602,Spe
ctrum3-000602,"Spectrum3 000602",Spectrum4_000804,Spectrum4000804,Spectrum4-000804,"Spectrum4 000804",Spectrum5_001461,Spectrum5001461,Spectrum5-001461,"Spectrum5 001461",BSPBio_002104,BSPBio002104,BS
PBio-002104,"BSPBio 002104",KBioGR_001287,KBioGR001287,KBioGR-001287,"KBioGR 001287",KBioSS_000475,KBioSS000475,KBioSS-000475,"KBioSS 000475",DivK1c_000570,DivK1c000570,DivK1c-000570,"DivK1c 000570",S
PECTRUM1500667,SPBio_000984,SPBio000984,SPBio-000984,"SPBio 000984",CHEMBL603764,SCHEMBL14478782,CHEBI:95121,HMS501M1,T0853L,T2133,1500667,"Adenosine 5'-monophosphate monohydrate","Adenosine 5'-monoph
osphate","ADENOSINE PHOSPHATE"}

> <pdid>
PD001648

> <targets>
{AMPK}

> <classes>
{vasodilator,neuromodulator}

> <pubchem_cids>
{83862}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 10  9  0  0  1  0            999 V2000
    5.2000   -1.5000    0.0000 N   0  0
    5.2000    0.0000    0.0000 C   0  0  2  0  0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 N   0  0
    0.0007    0.0004    0.0000 O   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 O   0  0
    7.7992    0.0004    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  2  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23893

> <plate>
PLATE 006

> <well>
E6

> <supplier_cmpd_name>
L-Glutamine

> <ctcr_id>
1642

> <supplier_cmpd_id>
T0326L

> <smiles>
N[C@H](CCC(N)=O)C(O)=O

> <pd_targets>
{PMP22,BLM,ALOX15,SLC1A5,GPRC6A,CTPS1,PPAT,HIF1A,CYP3A4,TSHR,LMNA}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,Transporter,"Membrane receptor",Oxidoreductase,"Family C G protein-coupled receptor",Transferase,"Transcription factor","Other nuclear protein","Cytochrome P450","Family
 A G protein-coupled receptor","Cytochrome P450 family 3","Peptide receptor (family A GPCR)","Cytochrome P450 family 3A","Glycohormone receptor","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,Receptors,"Eicosanoid turnover","G protein-coupled receptors","Peptidases and proteinases",Lipoxygenases,"Orphan and other 7TM receptors","PB: Threonine (T) Peptidases","Class C Orphans","C44
: Phosphoribosyl pyrophosphate amidotransferase","Cytochrome P450","CYP3 family","Glycoprotein hormone receptors"}

> <pathway_reactome>
{"Developmental Biology","DNA Repair",Metabolism,"Signal Transduction","Nervous system development","DNA Double-Strand Break Repair","Metabolism of lipids","Signaling by GPCR","Metabolism of nucleotid
es","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Homology Directed Repair","Biosynthesis of specialized proresolving mediators (SPMs)","GPCR downstream signalling","Interconversio
n of nucleotide di- and triphosphates","Nucleobase biosynthesis","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Biosynthesis of DPA-derived SPMs","G alpha (q) signallin
g events","Purine ribonucleoside monophosphate biosynthesis","HDR through Homologous Recombination (HRR)","Biosynthesis of DPAn-3 SPMs","Homologous DNA Pairing and Strand Exchange","Biosynthesis of DP
An-3-derived protectins and resolvins","Presynaptic phase of homologous DNA pairing and strand exchange","Cellular responses to external stimuli",Disease,"Cell Cycle","Cellular responses to stress","I
nfectious disease",Mitotic,"Cellular response to hypoxia","Leishmania infection","M Phase","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Biosynthesis of DHA-derived SPMs"
,"Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","Biosynth
esis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{CTPS1,GLUL,GPRC6A,PPAT}

> <broad_moa>
{}

> <synonyms>
{D-glutamine,Dglutamine,5959-95-5,5959955,H-D-Gln-OH,HDGlnOH,"D-2-Aminoglutaramic acid","D2Aminoglutaramic acid","(R)-2,5-diamino-5-oxopentanoic acid","(R)2,5diamino5oxopentanoic acid",L(+)-Glutamine,
L(+)Glutamine,"(2R)-2-amino-4-carbamoylbutanoic acid","(2R)2amino4carbamoylbutanoic acid","D-Glutamic acid 5-amide","DGlutamic acid 5amide",UNII-63HB36CA2Y,UNII63HB36CA2Y,D-Gln,DGln,"(2R)-2,5-diamino-
5-oxopentanoic acid","(2R)2,5diamino5oxopentanoic acid",T0326,T0326L,T6468,1500987,DL-Glutamine,L-Glutamine,"GLUTAMINE (D)"}

> <pdid>
PD001524

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{145815,6992096}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 16 18  0  0  0  0            999 V2000
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    6.5517   -0.8722    0.0000 O   0  0
    7.5554   -1.9869    0.0000 C   0  0
    6.8054   -3.2859    0.0000 C   0  0
    5.3382   -2.9741    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  3  1  0
 11  7  2  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23894

> <plate>
PLATE 006

> <well>
E7

> <supplier_cmpd_name>
Kinetin

> <ctcr_id>
5091

> <supplier_cmpd_id>
T2223

> <smiles>
C(Nc1ncnc2[nH]cnc12)c3occc3

> <pd_targets>
{CYP1A2,HIF1A,TP53,NUDT1,KMT2A,MEN1,TSHR,ROCK2,CTS1}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Epigenetic regulator","Membrane receptor","Cytochrome P450",Hydrolase,Reader,"Family A G protein-coupled receptor",Kinase,"Cytochrome P450 family 1",Bromodomain,"Peptid
e receptor (family A GPCR)","Protein Kinase","Cytochrome P450 family 1A","Glycohormone receptor","AGC protein kinase group","Cytochrome P450 1A1","AGC protein kinase DMPK family","AGC protein kinase R
OCK subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","Kinases (EC 2.7.x.x)","CYP1 family","Glycoprotein hormone receptors","AGC: Containing PKA",PKG,"PKC families","DMPK family","Rho kin
ase"}

> <pathway_reactome>
{Metabolism,"Cellular responses to external stimuli","Cell Cycle",Disease,"Developmental Biology","Biological oxidations","Cellular responses to stress","Cell Cycle Checkpoints","Metabolism of nucleot
ides","Infectious disease","Nervous system development","Phase I - Functionalization of compounds","Cellular response to hypoxia","G1/S DNA Damage Checkpoints","Nucleobase catabolism","Leishmania infe
ction","Axon guidance","Cytochrome P450 - arranged by substrate type","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","p53-Dependent G1/S DNA damage checkpoint","Purine cata
bolism","Leishmania parasite growth and survival","Semaphorin interactions",Xenobiotics,"p53-Dependent G1 DNA Damage Response","Phosphate bond hydrolysis by NUDT proteins","Anti-inflammatory response 
favouring Leishmania parasite infection","Sema4D in semaphorin signaling","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Stabilization of p53","ADORA2B mediated anti-inflammatory 
cytokines production","Sema4D induced cell migration and growth-cone collapse","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{FURFURYLAMINOPURIN,kinetin,525-79-1,525791,6-Furfurylaminopurine,6Furfurylaminopurine,6-Furfuryladenine,6Furfuryladenine,6-(Furfurylamino)purine,6(Furfurylamino)purine,N6-Furfuryladenine,N6Furfurylad
enine,N-Furfuryladenine,NFurfuryladenine,Cytokinin,N-(furan-2-ylmethyl)-9H-purin-6-amine,N(furan2ylmethyl)9Hpurin6amine,N-(furan-2-ylmethyl)-7H-purin-6-amine,N(furan2ylmethyl)7Hpurin6amine,N6-(Furfury
lamino)purine,N6(Furfurylamino)purine,1H-,1H,Prestw-659}

> <pdid>
PD001590

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{3830}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    6.4924   -3.7566    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 11  1  0
 18 19  1  0
 19  8  1  0
 19 20  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23895

> <plate>
PLATE 006

> <well>
E8

> <supplier_cmpd_name>
Genistein

> <ctcr_id>
2985

> <supplier_cmpd_id>
T1737

> <smiles>
Oc1ccc(cc1)C2=COc3cc(O)cc(O)c3C2=O

> <pd_targets>
{ALDH1A1,TSHR,SMN1,PMP22,MAPT,CYP2C19,ALOX15,AKR1B1,SLC2A1,MAOA,ESR2,XDH,PYK,MAPK1,NPC1,ESR1,MAL32,EGFR,ABL1,MGAM,ADORA2A,ADORA1,ESRRA,PTGS1,HPGD,TP53,CYP1A2,HSD17B3,HSD17B2,POL,MAOB,MAPK14,DPP3,SRC,N
A,ESRRB,LMNA,SYK,CYP3A4,AOX1,PFMRK,AR,CFTR,ABCB1,KMT2A,MEN1,RAB9A,HIF1A,LEF,THPO,PSMB5,ODC1,DAPK1,NANH,FABZ,TDP1,SHBG,DPP4,FTL,PKM,PRKCA,POLB,RORC,SLCO1B1,DNMT1,CACNA1C,NR1H2,CYP19A1,ABCG2,SLC2A4,NR1H
3,HTR2A,SLC6A3,SLCO1B3,BMX,HSD17B1,HTR2C,TBXAS1,STAT3,FYN,TRPC5,ESRRG}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Epigenetic regulator","Unclassified protein","Other cytosolic protein",Transporter,"Transcription factor","Other nuclear protein","Ion channel","Secreted protein",Oxidored
uctase,"Family A G protein-coupled receptor",Reader,"Cytochrome P450",Protease,"Electrochemical transporter","Nuclear receptor",Transferase,Kinase,Hydrolase,"Other ion channel","Primary active transpo
rter",Lyase,Writer,"Voltage-gated ion channel","Peptide receptor (family A GPCR)","Methyl-lysine/arginine binding protein","Cytochrome P450 family 2","Cysteine protease","SLC superfamily of solute car
riers","Nuclear hormone receptor subfamily 3","Protein Kinase","Small molecule receptor (family A GPCR)","Cytochrome P450 family 1","Metallo protease","Cytochrome P450 family 3","Chloride channel","AT
P-binding cassette",Bromodomain,"Threonine protease","Serine protease","Nuclear hormone receptor subfamily 1","DNA methyltransferase","Voltage-gated calcium channel","Cytochrome P450 family 19","Cytoc
hrome P450 family 5","Transient receptor potential channel","Glycohormone receptor","Tudor domain","Cytochrome P450 family 2C","Cysteine protease CA clan","SLC02 family of hexose and sugar alcohol tra
nsporters","Nuclear hormone receptor subfamily 3 group A","CMGC protein kinase group","TK protein kinase group","Nucleotide-like receptor (family A GPCR)","Nuclear hormone receptor subfamily 3 group B
","Cytochrome P450 family 1A","Metallo protease MAE clan","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 3 group C","Cystic fibrosis transmembrane conductance regulator","ABCB subfami
ly","Threonine protease PBT clan","CAMK protein kinase group","Serine protease SC clan","AGC protein kinase group","Nuclear hormone receptor subfamily 1 group F","SLC21/SLCO family of organic anion tr
ansporting polypeptides","Nuclear hormone receptor subfamily 1 group H","Cytochrome P450 family 19A","ABCG subfamily","Monoamine receptor","SLC06 neurotransmitter transporter family","Cytochrome P450 
family 5A","Cytochrome P450 2C19","Cysteine protease C1A family","Nuclear hormone receptor subfamily 3 group A member 2","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 3 group A
 member 1","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Abl family","Adenosine receptor","Nuclear hormone receptor subfamily 3 group B member 1","Cytochrome P450 1A1","Metallo protea
se M49 family","Tyrosine protein kinase Src family","Nuclear hormone receptor subfamily 3 group B member 2","Tyrosine protein kinase Syk family","Cytochrome P450 3A4","CMGC protein kinase CDK family",
"Nuclear hormone receptor subfamily 3 group C member 4","Metallo protease M34 family","Threonine protease T1A subfamily","CAMK protein kinase DAPK family","Serine protease S9B subfamily","AGC protein 
kinase PKC family","Nuclear hormone receptor subfamily 1 group F member 3","Nuclear hormone receptor subfamily 1 group H member 3","Cytochrome P450 19A1","Serotonin receptor","Tyrosine protein kinase 
Tec family","Cytochrome P450 5A1","Nuclear hormone receptor subfamily 3 group B member 3","CMGC protein kinase ERK1","CMGC protein kinase p38 subfamily","AGC protein kinase PKC alpha subfamily","Tyros
ine protein kinase SrcA"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Ion channels","Other protein targets","G protein-coupled receptors","Cytochrome P450","Eicosanoid turnover","1.-.-.- Oxidoreductases","SLC superfamily of solute carrie
rs","Catecholamine turnover","Nuclear hormone receptors","Kinases (EC 2.7.x.x)","Catalytic receptors","3.2.1.- Glycosidases","Peptidases and proteinases","Other ion channels","ATP-binding cassette tra
nsporter family","Carboxylases and decarboxylases","2.7.1.40 Pyruvate kinases","2.1.1.- Methyltransferases","Voltage-gated ion channels","Transcription factors","Glycoprotein hormone receptors","CYP2 
family: drug metabolising subset",Lipoxygenases,"SLC2 family of hexose and sugar alcohol transporters","Steroid hormone receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","SLC65 NPC-type chole
sterol transporters","Receptor kinases","Adenosine receptors","3B. Estrogen-related receptors",Cyclooxygenase,"Prostaglandin synthases","CYP1 family","MA: Metallo (M) Peptidases","CYP3 family","Chlori
de channels","ABCB subfamily","PB: Threonine (T) Peptidases",Decarboxylases,"CAMK: Calcium/calmodulin-dependent protein kinases","SC: Serine (S) Peptidases","AGC: Containing PKA",PKG,"PKC families","1
F. Retinoic acid-related orphans","SLCO family of organic anion transporting polypeptides","Voltage-gated calcium channels","1H. Liver X receptor-like receptors",CYP11,CYP17,CYP19,"CYP20 and CYP21 fam
ilies","ABCG subfamily","5-Hydroxytryptamine receptors","SLC6 neurotransmitter transporter family",CYP5,"CYP7 and CYP8 families","STAT transcription factors","Transient Receptor Potential channels","C
lass I transporters","3A. Estrogen receptors","Mitogen-activated protein kinases (MAP kinases)","TK: Tyrosine kinase","M49: Dipeptidyl-peptidase III","3C. 3-Ketosteroid receptors",CFTR,"T1: Proteasome
","Death-associated kinase (DAPK) family","S9: Prolyl oligopeptidase","Protein kinase C (PKC) family","Monoamine transporter subfamily","ERK subfamily","Receptor tyrosine kinases (RTKs)","Non-receptor
 tyrosine kinases (nRTKs)","p38 subfamily","Delta subfamily","Type I RTKs: ErbB (epidermal growth factor) receptor family","Abl family","Src family","Syk family","Tec family"}

> <pathway_reactome>
{Metabolism,Disease,"Metabolism of RNA","Developmental Biology","Neuronal System","Signal Transduction","Immune System","Transport of small molecules","Gene expression (Transcription)","Digestion and 
absorption","Cell Cycle",Autophagy,"Cellular responses to external stimuli",Hemostasis,"Programmed Cell Death","DNA Repair","Metabolism of proteins","Vesicle-mediated transport","Biological oxidations
","Infectious disease","Metabolism of non-coding RNA","Nervous system development","Transmission across Chemical Synapses","Metabolism of lipids","Disorders of transmembrane transporters","Intracellul
ar signaling by second messengers","Metabolism of nucleotides","Innate Immune System","Plasma lipoprotein assembly",remodeling,"and clearance","RNA Polymerase II Transcription","Signaling by GPCR",Dig
estion,"Cell Cycle Checkpoints","Signaling by Receptor Tyrosine Kinases",Mitotic,"Metabolism of vitamins and cofactors",Macroautophagy,"Abacavir transport and metabolism","Signaling by Rho GTPases","C
ellular responses to stress","Platelet activation","signaling and aggregation","Metabolism of amino acids and derivatives",Apoptosis,"DNA Double-Strand Break Repair","Peptide hormone metabolism","Memb
rane Trafficking","Metabolism of carbohydrates","Base Excision Repair","Post-translational protein modification","SLC-mediated transmembrane transport","Diseases of signal transduction by growth facto
r receptors and second messengers","Phase I - Functionalization of compounds","Leishmania infection","snRNP Assembly","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Neurotransmitter
 receptors and postsynaptic signal transmission","Biosynthesis of specialized proresolving mediators (SPMs)","Metabolism of steroids","SLC transporter disorders","PIP3 activates AKT signaling","Nucleo
base catabolism","Toll-like Receptor Cascades","Plasma lipoprotein clearance","Generic Transcription Pathway","GPCR downstream signalling","Digestion of dietary carbohydrate","GPCR ligand binding","Fa
tty acid metabolism","G1/S DNA Damage Checkpoints","Signaling by NTRKs","Influenza Infection","M Phase","Metabolism of water-soluble vitamins and cofactors","Selective autophagy","Abacavir transmembra
ne transport","Rho GTPase cycle","Cellular response to hypoxia","Uptake and actions of bacterial toxins","Platelet Aggregation (Plug Formation)","Regulation of mitotic cell cycle","Metabolism of polya
mines","Caspase activation via extrinsic apoptotic signalling pathway","Nonhomologous End-Joining (NHEJ)","Incretin synthesis",secretion,"and inactivation","trans-Golgi Network Vesicle Budding","Gluco
se metabolism","Resolution of Abasic Sites (AP sites)",SUMOylation,"Axon guidance","Cellular hexose transport","Phospholipid metabolism","Signaling by FGFR in disease","HIV Infection","Ethanol oxidati
on","Leishmania parasite growth and survival","Activation of NMDA receptors and postsynaptic events","Cytochrome P450 - arranged by substrate type","Biosynthesis of DPA-derived SPMs","Metabolism of st
eroid hormones","Defective SLC2A1 causes GLUT1 deficiency syndrome 1 (GLUT1DS1)","Amine Oxidase reactions","Negative regulation of the PI3K/AKT network","Purine catabolism","Toll Like Receptor 5 (TLR5
) Cascade","LDL clearance","Transcriptional regulation by RUNX1","G alpha (q) signalling events","Parasite infection","Class A/1 (Rhodopsin-like receptors)","Transcriptional regulation by RUNX2","Arac
hidonic acid metabolism","Biosynthesis of DHA-derived SPMs","p53-Dependent G1/S DNA damage checkpoint","Fatty acyl-CoA biosynthesis","Signaling by NTRK1 (TRKA)","Virus Assembly and Release","Nuclear R
eceptor transcription pathway","Mitotic Metaphase and Anaphase","Vitamins B6 activation to pyridoxal phosphate",Aggrephagy,"RHOBTB GTPase Cycle","Oxygen-dependent proline hydroxylation of Hypoxia-indu
cible Factor Alpha","Uptake and function of anthrax toxins","APC/C-mediated degradation of cell cycle proteins","Regulation of ornithine decarboxylase (ODC)","Caspase activation via Dependence Recepto
rs in the absence of ligand",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)","Golgi Associated Vesicle Biogenesis",Glycolysis,"G alpha (i) signalling events","Resolution of AP sites vi
a the multiple-nucleotide patch replacement pathway","Transcriptional regulation by RUNX3","Bile acid and bile salt metabolism","SUMO E3 ligases SUMOylate target proteins","NCAM signaling for neurite 
out-growth","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","PI Metabolism","Signaling by FGFR1 in disease","Host Interactions of HIV factors","Netrin-1 signaling","Anti-inflammatory
 response favouring Leishmania parasite infection","Post NMDA receptor activation events",Xenobiotics,"Biosynthesis of DPAn-3 SPMs","Pregnenolone biosynthesis","Biogenic amines are oxidatively deamina
ted to aldehydes by MAOA and MAOB",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","MyD88 cascade initiated on plasma membrane","RUNX1 regulates estrogen receptor mediated transcription","Gastrin-CRE
B signalling pathway via PKC and MAPK","Leishmania phagocytosis","Nucleotide-like (purinergic) receptors","Regulation of RUNX2 expression and activity","Synthesis of Prostaglandins (PG) and Thromboxan
es (TX)","Biosynthesis of D-series resolvins","p53-Dependent G1 DNA Damage Response","Synthesis of very long-chain fatty acyl-CoAs","Estrogen biosynthesis","Signalling to ERKs","Assembly of Viral Comp
onents at the Budding Site","Mitotic Anaphase","Biosynthesis of maresins","RUNX2 regulates bone development","RHOBTB3 ATPase cycle","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic
 proteins","Visual phototransduction","PCNA-Dependent Long Patch Base Excision Repair","RUNX3 Regulates Immune Response and Cell Migration","Recycling of bile acids and salts","SUMOylation of DNA meth
ylation proteins","NCAM1 interactions","SUMOylation of intracellular receptors","Endogenous sterols","Amine ligand-binding receptors","Synthesis of PIPs at the plasma membrane",Eicosanoids,"FGFR1 muta
nt receptor activation","The role of Nef in HIV-1 replication and disease pathogenesis","Role of second messengers in netrin-1 signaling","ADORA2B mediated anti-inflammatory cytokines production","Act
ivation of AMPK downstream of NMDARs","CYP2E1 reactions","Biosynthesis of DPAn-3-derived protectins and resolvins","MAP kinase activation","EGFR Transactivation by Gastrin","FCGR3A-mediated phagocytos
is","Adenosine P1 receptors","Stabilization of p53","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Signalling to RAS","Transport of HA trimer","NA tetramer and M2 tetramer from th
e endoplasmic reticulum to the Golgi Apparatus","Nuclear Envelope (NE) Reassembly","FCGR3A-mediated IL10 synthesis","Biosynthesis of maresin-like SPMs","RUNX2 regulates osteoblast differentiation","AP
C/C:Cdc20 mediated degradation of mitotic proteins","The phototransduction cascade","Serotonin receptors","The canonical retinoid cycle in rods (twilight vision)","Signaling by cytosolic FGFR1 fusion 
mutants","Nef and signal transduction","MAPK targets/ Nuclear events mediated by MAP kinases","Autodegradation of the E3 ubiquitin ligase COP1","p38MAPK events","Initiation of Nuclear Envelope (NE) Re
formation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint",Inactivation,"recovery and regulation of the phototransduction cascade","ERK/MAPK t
argets","Activation of the AP-1 family of transcription factors","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","ERKs are inactivated"}

> <broad_targets>
{CFTR,ESR1,ESR2,ESRRA,ESRRB,ESRRG,NCOA1,NCOA2,PPARG,PTK2B,TOP2A,TRPC5}

> <broad_moa>
{"tyrosine kinase inhibitor"}

> <synonyms>
{genistein,446-72-0,446720,Prunetol,"4',5,7-Trihydroxyisoflavone","4',5,7Trihydroxyisoflavone",Genisterin,Genisteol,Sophoricol,"5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one","5,7dihydroxy3(4hydr
oxyphenyl)4Hchromen4one","5,7,4'-Trihydroxyisoflavone","5,7,4'Trihydroxyisoflavone",Bonistein,"Differenol A",5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one,7dihydroxy3(4hydroxyphenyl)chromen4one,T1737
,NSC36586,1110,210296,EI-147,"NSC 36586",Genistein,GENISTEIN}

> <pdid>
PD002146

> <targets>
{EGFR,"Tyrosine Kinases",Apoptosis,Autophagy,"Endogenous Metabolite"}

> <classes>
{Apoptosis,Autophagy,JAK/STAT Signaling,Metabolic Enzyme/Protease,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{5280961}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    6.4924   -3.7566    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 12  1  0
 19 20  1  0
 20  8  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23896

> <plate>
PLATE 006

> <well>
E9

> <supplier_cmpd_name>
Apigenin

> <ctcr_id>
1229

> <supplier_cmpd_id>
T2175

> <smiles>
Oc1ccc(cc1)C2=CC(=O)c3c(O)cc(O)cc3O2

> <pd_targets>
{THPO,KMT2A,MEN1,LMNA,NFKB1,HBB,CYP2C19,NFO,HIF1A,ALOX15,HPGD,CYP2D6,CYP3A4,GMNN,ABCB1,POL,GUSB,CSNK2A1,SYK,PIM1,MAPK10,LPO,ADORA2A,MAOB,TSHR,CYP1B1,XDH,PTGS2,ELANE,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,
GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,NANH,GSK3B,IP6K2,TNKS,MYOC,FFP,MAOA,DPP3,EGFR,CYP19A1,TTR,NLRP3,CYP1A2,KDM4E,ALDH1A1,BACE1,ESR2,NA,HSD17B10,SMN1,TDP1,MAPT,PARP
1,CFTR,DPP4,CDK6,AKR1B1,ADORA1,LYZ1,ESR1,CDK5,CDK5R1,GSK3A,FABI,MAPK14,HSD17B3,AURKB,CA4,MPO,MUC1,DAPK1,CSNK2A2,CSNK2A3,CSNK2B,PYK,PMP22,APEX1,IPMK,TNKS2,BCHE,FLT3,CCNB1,CCNB2,CCNB3,CDK1,CYP1A1,THRB,N
PC1,IMPA1,APP,ACHE,CA2,CA3,CA1,RORC,GNAI1,RGS12,CYP2C9,PFMRK,MAPK1,NKX2-5,REP,PKM,ALD,NPSR1,LCK,AR,HSD17B1,AKR1B10,PSMB5,ABCG2,ABCC1,GATA4,NOX4,PPARG}

> <pathway_gtopdb>
{"Unclassified protein","Epigenetic regulator","Other nuclear protein","Other cytosolic protein","Secreted protein",Enzyme,"Transcription factor",Transporter,"Membrane receptor","Ion channel",Reader,"
Cytochrome P450",Hydrolase,Oxidoreductase,"Primary active transporter",Kinase,"Family A G protein-coupled receptor",Protease,"Ligand-gated ion channel",Transferase,Eraser,"Nuclear receptor","Other ion
 channel",Lyase,Bromodomain,"Cytochrome P450 family 2","Cytochrome P450 family 3","ATP-binding cassette","Protein Kinase","Small molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","
Cytochrome P450 family 1","Serine protease","GABA-A receptor","Metallo protease","Cytochrome P450 family 19","Lysine demethylase","Aspartic protease","Nuclear hormone receptor subfamily 3","Methyl-lys
ine/arginine binding protein","Chloride channel","Nuclear hormone receptor subfamily 1","Cysteine protease","Threonine protease","Cytochrome P450 family 2C","Cytochrome P450 family 2D","Cytochrome P45
0 family 3A","ABCB subfamily","Other protein kinase group","TK protein kinase group","CAMK protein kinase group","CMGC protein kinase group","Nucleotide-like receptor (family A GPCR)","Glycohormone re
ceptor","Cytochrome P450 family 1B","Serine protease PA clan","Metallo protease MAE clan","Cytochrome P450 family 19A","Cytochrome P450 family 1A","Jumonji domain-containing","Aspartic protease AA cla
n","Nuclear hormone receptor subfamily 3 group A","Tudor domain","Cystic fibrosis transmembrane conductance regulator","Serine protease SC clan","Nuclear hormone receptor subfamily 1 group A","Cystein
e protease CA clan","Nuclear hormone receptor subfamily 1 group F","Short peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 3 group C","Threonine protease PBT clan","ABCG subfamily
","ABCC subfamily","Nuclear hormone receptor subfamily 1 group C","Cytochrome P450 2C19","Cytochrome P450 2D6","Cytochrome P450 3A4","Other protein kinase CK2 family","Tyrosine protein kinase Syk fami
ly","CAMK protein kinase PIM family","CMGC protein kinase MAPK family","Adenosine receptor","Cytochrome P450 1B1","Serine protease S1A subfamily","CMGC protein kinase GSK family","Metallo protease M49
 family","Tyrosine protein kinase EGFR family","Cytochrome P450 19A1","Cytochrome P450 1A1","Aspartic protease A1A subfamily","Nuclear hormone receptor subfamily 3 group A member 2","Serine protease S
9B subfamily","Nuclear hormone receptor subfamily 3 group A member 1","CMGC protein kinase CDK family","Other protein kinase AUR family","CAMK protein kinase DAPK family","Tyrosine protein kinase PDGF
R family","Nuclear hormone receptor subfamily 1 group A member 2","Cysteine protease C1A family","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 2C9","Neuropeptide receptor","
Tyrosine protein kinase Src family","Nuclear hormone receptor subfamily 3 group C member 4","Threonine protease T1A subfamily","Nuclear hormone receptor subfamily 1 group C member 3","CMGC protein kin
ase JNK subfamily","CMGC protein kinase CDC2 subfamily","CMGC protein kinase p38 subfamily","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Other protein targets","Ion channels","Cytochrome P450","Eicosanoid turnover","ATP-binding cassette transporter family","Catalytic receptors","Kinases (EC 2.7.x.x)","G
 protein-coupled receptors","Catecholamine turnover","1.-.-.- Oxidoreductases","Peptidases and proteinases","Poly ADP-ribose polymerases",Transthyretin,"Chromatin modifying enzymes","Nuclear hormone r
eceptors","Other ion channels","Carbonic anhydrases","Acetylcholine turnover","SLC superfamily of solute carriers","Inositol phosphate turnover","Anti-infective targets","2.7.1.40 Pyruvate kinases","N
ADPH oxidases","CYP2 family: drug metabolising subset",Lipoxygenases,"Prostaglandin synthases","CYP3 family","ABCB subfamily","Receptor kinases","CAMK: Calcium/calmodulin-dependent protein kinases","C
MGC: Containing CDK",MAPK,GSK3,"CLK families","Adenosine receptors","Glycoprotein hormone receptors","CYP1 family",Cyclooxygenase,"PA: Serine (S) Peptidases","MA: Metallo (M) Peptidases",CYP11,CYP17,C
YP19,"CYP20 and CYP21 families","Pattern recognition receptors","1.14.11.- Histone demethylases","AA: Aspartic (A) Peptidases","Steroid hormone receptors","Chloride channels","SC: Serine (S) Peptidase
s","1A. Thyroid hormone receptors","SLC65 NPC-type cholesterol transporters","Inositol monophosphatase","1F. Retinoic acid-related orphans","Viral protein targets","Neuropeptide S receptor","PB: Threo
nine (T) Peptidases","ABCG subfamily","ABCC subfamily","1C. Peroxisome proliferator-activated receptors","Other protein kinases","TK: Tyrosine kinase","PIM family","Mitogen-activated protein kinases (
MAP kinases)","S1: Chymotrypsin","Glycogen synthase kinase (GSK) family","M49: Dipeptidyl-peptidase III","NOD-like receptor family","A1: Pepsin","3A. Estrogen receptors",CFTR,"S9: Prolyl oligopeptidas
e","Cyclin-dependent kinase (CDK) family","Death-associated kinase (DAPK) family","Coronavirus (CoV) proteins","3C. 3-Ketosteroid receptors","T1: Proteasome","Casein kinase 2 (CK2) family","Non-recept
or tyrosine kinases (nRTKs)","JNK subfamily","GSK subfamily","Receptor tyrosine kinases (RTKs)","CDK4 subfamily","p38 subfamily","Aurora kinase (Aur) family","ERK subfamily","Syk family","Type I RTKs:
 ErbB (epidermal growth factor) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Src family"}

> <pathway_reactome>
{Hemostasis,"Cell Cycle","Immune System",Metabolism,"Cellular responses to external stimuli",Disease,"Gene expression (Transcription)","Signal Transduction","Metabolism of proteins","Metabolism of RNA
","DNA Repair","Neuronal System",Autophagy,"Transport of small molecules","Programmed Cell Death","Developmental Biology","Platelet activation","signaling and aggregation",Mitotic,"Cytokine Signaling 
in Immune system","Innate Immune System","Biological oxidations","Cellular responses to stress","Metabolism of lipids","Abacavir transport and metabolism","Diseases of metabolism","RNA Polymerase II T
ranscription","Infectious disease","Diseases of signal transduction by growth factor receptors and second messengers","Metabolism of nucleotides","Intracellular signaling by second messengers","Signal
ing by GPCR","Amyloid fiber formation","Metabolism of amino acids and derivatives","Metabolism of non-coding RNA","DNA Double-Strand Break Repair","Transmission across Chemical Synapses",Macroautophag
y,"Peptide hormone metabolism","O2/CO2 exchange in erythrocytes",Apoptosis,"Nervous system development","Base Excision Repair","Inositol phosphate metabolism","Signaling by Receptor Tyrosine Kinases",
"Post-translational protein modification","Plasma lipoprotein assembly",remodeling,"and clearance","Reversible hydration of carbon dioxide","Metabolism of carbohydrates","Metabolism of vitamins and co
factors","Platelet Aggregation (Plug Formation)","M Phase","Signaling by Interleukins","Neutrophil degranulation","Phase I - Functionalization of compounds","Cellular response to hypoxia","Biosynthesi
s of specialized proresolving mediators (SPMs)","Mitotic G1 phase and G1/S transition","Abacavir transmembrane transport","Diseases of carbohydrate metabolism","Generic Transcription Pathway","Leishma
nia infection","FLT3 signaling in disease","Toll-like Receptor Cascades","ROS and RNS production in phagocytes","Nucleobase catabolism","Complement cascade","SARS-CoV Infections","Interferon Signaling
","PIP3 activates AKT signaling","GPCR downstream signalling","Influenza Infection","Branched-chain amino acid catabolism","snRNP Assembly","Nonhomologous End-Joining (NHEJ)","Neurotransmitter recepto
rs and postsynaptic signal transmission","Selective autophagy","Incretin synthesis",secretion,"and inactivation","Metabolism of steroids","GPCR ligand binding","Fatty acid metabolism","Erythrocytes ta
ke up carbon dioxide and release oxygen","Diseases of glycosylation","Caspase activation via extrinsic apoptotic signalling pathway","EGR2 and SOX10-mediated initiation of Schwann cell myelination","R
esolution of Abasic Sites (AP sites)","Synthesis of IPs in the nucleus","Phospholipid metabolism","Signaling by Insulin receptor",SUMOylation,"Plasma lipoprotein clearance","Synthesis of IP2",IP,"and 
Ins in the cytosol","Glucose metabolism","HIV Infection","Metabolism of fat-soluble vitamins","Regulation of mitotic cell cycle","Mitotic Metaphase and Anaphase","Interleukin-1 family signaling","Cyto
chrome P450 - arranged by substrate type","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Biosynthesis of DPA-derived SPMs","Biosynthesis of DHA-derived SPMs","G1/S Transit
ion",Mucopolysaccharidoses,"Transcriptional Regulation by TP53","Leishmania parasite growth and survival","Signaling by FLT3 ITD and TKD mutants","Toll Like Receptor 5 (TLR5) Cascade","Events associat
ed with phagocytolytic activity of PMN cells","Amine Oxidase reactions","Purine catabolism","Regulation of Complement cascade","SARS-CoV-1 Infection","Interferon alpha/beta signaling","PTEN Regulation
","G alpha (q) signalling events","G alpha (i) signalling events","Cell recruitment (pro-inflammatory response)","Ethanol oxidation","Negative regulation of the PI3K/AKT network","Virus Assembly and R
elease","Activation of NMDA receptors and postsynaptic events","Influenza Viral RNA Transcription and Replication",Aggrephagy,Synthesis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)","G1 Phase"
,"Metabolism of steroid hormones","Class A/1 (Rhodopsin-like receptors)","Fatty acyl-CoA biosynthesis","Diseases associated with O-glycosylation of proteins","Caspase activation via Dependence Recepto
rs in the absence of ligand","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Glycerophospholipid biosynthesis","Insulin receptor signalling cascade","SUMO E3 ligases SU
MOylate target proteins","LDL clearance","Transcriptional regulation by RUNX1","Interleukin-12 family signaling","Transcriptional regulation by RUNX3","SARS-CoV-2 Infection",Glycolysis,"Host Interacti
ons of HIV factors","Transcriptional regulation by RUNX2","Retinoid metabolism and transport","APC/C-mediated degradation of cell cycle proteins","Arachidonic acid metabolism","Transcriptional Regulat
ion by MECP2","Mitotic Anaphase","Interleukin-1 signaling",Xenobiotics,"Biosynthesis of DPAn-3 SPMs","Biosynthesis of D-series resolvins","Biosynthesis of maresins","Activation of the pre-replicative 
complex","MPS VII - Sly syndrome","Regulation of TP53 Activity","Anti-inflammatory response favouring Leishmania parasite infection","STAT5 activation downstream of FLT3 ITD mutants","MyD88 cascade in
itiated on plasma membrane","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Endogenous sterols","SARS-CoV-1 Genome Replication and Transcription","Regulation of PTEN stabil
ity and activity","Gastrin-CREB signalling pathway via PKC and MAPK","Visual phototransduction","Purinergic signaling in leishmaniasis infection",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Asse
mbly of Viral Components at the Budding Site","Post NMDA receptor activation events","vRNA Synthesis","Cyclin D associated events in G1","Pregnenolone biosynthesis","Nucleotide-like (purinergic) recep
tors","Synthesis of very long-chain fatty acyl-CoAs","Defective C1GALT1C1 causes Tn polyagglutination syndrome (TNPS)","PCNA-Dependent Long Patch Base Excision Repair","Synthesis of PC","IRS-mediated 
signalling","SUMOylation of intracellular receptors","RUNX1 regulates estrogen receptor mediated transcription","Interleukin-12 signaling","RUNX3 Regulates Immune Response and Cell Migration","SARS-Co
V-2 Genome Replication and Transcription","The role of Nef in HIV-1 replication and disease pathogenesis","RUNX2 regulates bone development","Activation of APC/C and APC/C:Cdc20 mediated degradation o
f mitotic proteins","Synthesis of Leukotrienes (LT) and Eoxins (EX)","MECP2 regulates transcription factors","Nuclear Envelope (NE) Reassembly","MAP3K8 (TPL2)-dependent MAPK1/3 activation","CYP2E1 rea
ctions","Biosynthesis of DPAn-3-derived protectins and resolvins","Biosynthesis of maresin-like SPMs","Regulation of TP53 Activity through Phosphorylation","FCGR3A-mediated IL10 synthesis","MAP kinase
 activation","ADORA2B mediated anti-inflammatory cytokines production","Replication of the SARS-CoV-1 genome","EGFR Transactivation by Gastrin","The canonical retinoid cycle in rods (twilight vision)"
,"Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Transport of HA trimer","NA tetramer and M2 tetramer from the endoplasmic reticulum to the Golgi Apparatus","Activation of AMPK dow
nstream of NMDARs","Adenosine P1 receptors","Separation of Sister Chromatids","PI3K Cascade","TAK1 activates NFkB by phosphorylation and activation of IKKs complex","Gene and protein expression by JAK
-STAT signaling after Interleukin-12 stimulation","Replication of the SARS-CoV-2 genome","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","RUNX2 regulat
es osteoblast differentiation","APC/C:Cdc20 mediated degradation of mitotic proteins","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","Nef Medi
ated CD4 Down-regulation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Activation of the AP-1 family of transcription factors","ERK/MAPK t
argets","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","ERKs are inactivated"}

> <broad_targets>
{AKR1B1,AR,CDK6,CFTR,CYP19A1,CYP1B1,HSD17B1}

> <broad_moa>
{"casein kinase inhibitor","cell proliferation inhibitor"}

> <synonyms>
{520-36-5,520365,"5,7-Dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one","5,7Dihydroxy2(4hydroxyphenyl)4Hchromen4one",Chamomile,Versulin,"4',5,7-Trihydroxyflavone","4',5,7Trihydroxyflavone",Apigenol,Spig
enin,Apigenine,"C.I. Natural Yellow 1","Pelargidenon 1449","5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-benzopyrone","5,7Dihydroxy2(4hydroxyphenyl)4benzopyrone",5,7,4',T2175,EI-345,200846,Apigenin,APIGENIN}

> <pdid>
PD002200

> <targets>
{CK-II}

> <classes>
{antispasmodic,antineoplastic,"topoisomerase I inhibitor"}

> <pubchem_cids>
{5280443}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    2.5876   -5.9994    0.0000 O   0  0
    3.8889   -5.2533    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    2.5965   -3.0004    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    3.9015    0.7475    0.0000 O   0  0
    5.1969   -1.5045    0.0000 C   0  0
    6.4971   -0.7566    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    6.4924   -3.7566    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 C   0  0
    0.0042   -5.9990    0.0000 O   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 13  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  2  0
 30 12  1  0
 30 22  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23897

> <plate>
PLATE 006

> <well>
E10

> <supplier_cmpd_name>
Aloin

> <ctcr_id>
5536

> <supplier_cmpd_id>
T2742

> <smiles>
OCC1OC(C(O)C(O)C1O)C2c3cccc(O)c3C(=O)c4c(O)cc(CO)cc24

> <pd_targets>
{EPHX2}

> <pathway_gtopdb>
{Enzyme,Protease,"Serine protease","Serine protease SC clan","Serine protease S33 family"}

> <pathway_chembl>
{Enzymes,Hydrolases}

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

> <broad_targets>
{}

> <broad_moa>
{"angiogenesis inhibitor"}

> <synonyms>
{aloin,"Aloin A",Ugandaloin,Cafaloin,Jafaloin,Socaloin,Aloin-B;Isobarbaloin,AloinB;Isobarbaloin,8015-61-0,8015610,Aloinum,NSC227189,NSC407305,20226-90-8,20226908,"Aloin (BAN)",NSC374116,NSC374117,NSC6
31263,"ALOINE A","ALOINE B","10-(1',5'-Anhydroglucosyl)aloe-emodin-9-anthrone","10(1',5'Anhydroglucosyl)aloeemodin9anthrone","Aloin (",S2375,Aloin}

> <pdid>
PD001478

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{313325}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 O   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 10  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19  7  1  0
 19 20  2  0
 20  3  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23898

> <plate>
PLATE 006

> <well>
E11

> <supplier_cmpd_name>
Aloe-emodin

> <ctcr_id>
2402

> <supplier_cmpd_id>
T2843

> <smiles>
OCc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1

> <pd_targets>
{EPHX2,ALPI,ACHE,ALDH1A7,KMT2A,MEN1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Protease,Hydrolase,Oxidoreductase,Phosphatase,Reader,"Serine protease",Bromodomain,"Serine protease SC clan","Serine protease S33 family"}

> <pathway_chembl>
{Enzymes,Hydrolases,"Acetylcholine turnover"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Biosynthesis of specialized proresolving mediators (SPMs)","Phospholipid metabolism","Biosynthesis of DHA-derived SPMs","Glycerophospholipid biosynthesis","Biosynth
esis of maresins","Synthesis of PC","Synthesis of PA"}

> <broad_targets>
{CASP8}

> <broad_moa>
{"anticancer agent"}

> <synonyms>
{LOEEMODI,Aloe-emodin,Aloeemodin,"Aloe emodin",481-72-1,481721,Aloe-emodine,Aloeemodine,Rhabarberone,"1,8-dihydroxy-3-(hydroxymethyl)anthracene-9,10-dione","1,8dihydroxy3(hydroxymethyl)anthracene9,10d
ione",3-Hydroxymethylchrysazine,3Hydroxymethylchrysazine,EMODINE,3-Hydroxymethylchrysazin,3Hydroxymethylchrysazin,"1,8-Dihydroxy-3-(hydroxymethyl)anthraquinone","1,8Dihydroxy3(hydroxymethyl)anthraquin
one",1,8-Dihyd,8Dihyd,T2843,S2259}

> <pdid>
PD010804

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{10207}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 32 34  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3070    5.2502    0.0000 C   0  0
    0.0079    6.0003    0.0000 O   0  0
    0.0080    7.5003    0.0000 C   0  0
   -1.2933    8.2481    0.0000 O   0  0
   -2.5920    7.4959    0.0000 C   0  0  1  0  0  0
   -2.5895    5.9951    0.0000 C   0  0
   -2.5869    4.4951    0.0000 N   0  0
   -3.8933    8.2437    0.0000 C   0  0
   -5.1924    7.4937    0.0000 C   0  0
   -6.4915    8.2437    0.0000 C   0  0
   -6.4915    9.7437    0.0000 C   0  0
   -5.1924   10.4937    0.0000 C   0  0
   -3.8934    9.7437    0.0000 C   0  0
    1.3070    8.2503    0.0000 C   0  0
    1.3070    9.7503    0.0000 O   0  0
    2.6060    7.5003    0.0000 C   0  0
    3.9051    8.2503    0.0000 O   0  0
    2.6060    6.0003    0.0000 C   0  0
    3.9050    5.2503    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 11  1  1
 12 13  1  0
 13 14  3  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 10 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25  8  1  0
 25 26  1  0
  5 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31  3  1  0
 31 32  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23899

> <plate>
PLATE 006

> <well>
F2

> <supplier_cmpd_name>
Amygdalin

> <ctcr_id>
1365

> <supplier_cmpd_id>
T2795

> <smiles>
OCC1OC(OCC2OC(O[C@@H](C#N)c3ccccc3)C(O)C(O)C2O)C(O)C(O)C1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{CASP3}

> <broad_moa>
{"caspase activator"}

> <synonyms>
{amygdalin,Amygdaloside,NSC15780,D-Amygdalin,DAmygdalin,NSC-15780,Mandelonitrile-.beta.-gentiobioside,Mandelonitrile.beta.gentiobioside,29883-15-6,29883156,D(-)-Mandelonitrile-.beta.-D-gentiobioside,D
()Mandelonitrile.beta.Dgentiobioside,"Benzeneacetonitrile, (R)-","Benzeneacetonitrile, (R)",CHEMBL2007233,NCI60_001147,NCI60001147,NCI60-001147,"NCI60 001147",T2795,"NSC 15780",Amygdalin,AMYGDALIN}

> <pdid>
PD001340

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{656495}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 57 60  0  0  1  0            999 V2000
   -8.8413   -2.4983    0.0000 C   0  0
   -9.6765   -1.2523    0.0000 O   0  0
   -9.0155    0.0951    0.0000 C   0  0  2  0  0  0
   -7.5187    0.1933    0.0000 C   0  0
   -6.8553    1.5387    0.0000 C   0  0  1  0  0  0
   -7.6888    2.7858    0.0000 C   0  0
   -9.1855    2.6876    0.0000 C   0  0
   -9.8489    1.3423    0.0000 C   0  0  1  0  0  0
  -11.3457    1.2441    0.0000 O   0  0
   -5.3575    1.6339    0.0000 C   0  0
   -4.5253    0.3848    0.0000 C   0  0
   -5.1910   -0.9594    0.0000 C   0  0
   -3.0300    0.4800    0.0000 C   0  0  1  0  0  0
   -2.2500    1.7900    0.0000 O   0  0
   -0.7700    1.7900    0.0000 C   0  0
    0.1282    0.5886    0.0000 O   0  0
   -0.3600    3.1800    0.0000 C   0  0  2  0  0  0
   -1.4000    4.1800    0.0000 C   0  0
   -1.0400    5.5700    0.0000 C   0  0
    0.3400    5.9800    0.0000 C   0  0
    1.3600    4.9600    0.0000 C   0  0
    0.9900    3.5700    0.0000 N   0  0
    2.0600    2.5800    0.0000 C   0  0
    1.8859    1.0901    0.0000 O   0  0
    3.3000    3.2800    0.0000 C   0  0
    3.3684    4.7784    0.0000 O   0  0
    4.5000    2.4500    0.0000 C   0  0  2  0  0  0
    4.6374    3.9437    0.0000 O   0  0
    4.3400    0.9300    0.0000 O   0  0
    5.6200    0.1000    0.0000 C   0  0  2  0  0  0
    5.5000   -1.4500    0.0000 C   0  0  2  0  0  0
    4.3000   -2.4200    0.0000 C   0  0
    4.5700   -3.9100    0.0000 C   0  0  1  0  0  0
    5.9693   -4.4504    0.0000 C   0  0
    3.4100   -4.8000    0.0000 C   0  0
    3.4100   -6.5900    0.0000 C   0  0
    1.2900   -6.0600    0.0000 C   0  0
   -0.4500   -6.6300    0.0000 C   0  0  1  0  0  0
   -0.7848   -8.0861    0.0000 C   0  0
    0.3142   -9.1081    0.0000 C   0  0
   -0.0202  -10.5704    0.0000 C   0  0
   -1.8700   -5.0300    0.0000 C   0  0
   -3.3364   -5.3457    0.0000 O   0  0
   -1.2100   -2.9100    0.0000 C   0  0
   -2.5600   -2.1500    0.0000 C   0  0  2  0  0  0
   -3.9640   -2.6781    0.0000 O   0  0
   -2.0600   -0.7300    0.0000 C   0  0  1  0  0  0
   -0.5813   -0.4783    0.0000 C   0  0
    4.3331   -7.7723    0.0000 C   0  0
    6.8303   -2.1506    0.0000 O   0  0
    7.6766   -1.6179    0.0000 C   0  0
    6.9800    0.7100    0.0000 C   0  0  2  0  0  0
    7.0800    2.2400    0.0000 C   0  0
    5.8600    3.0600    0.0000 C   0  0  1  0  0  0
    5.9875    4.5546    0.0000 C   0  0
    8.2040   -0.1575    0.0000 O   0  0
    8.1116   -1.1532    0.0000 C   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  8  9  1  6
  5 10  1  1
 10 11  2  0
 11 12  1  0
 13 11  1  1
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  6
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  6
 27 29  1  0
 30 29  1  1
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  1
 33 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  1
 39 40  1  0
 40 41  2  0
 38 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 45 46  1  6
 45 47  1  0
 47 13  1  0
 47 48  1  6
 36 49  1  0
 31 50  1  1
 50 51  1  0
 30 52  1  0
 52 53  1  0
 53 54  1  0
 54 27  1  0
 54 55  1  6
 52 56  1  6
 56 57  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23900

> <plate>
PLATE 006

> <well>
F3

> <supplier_cmpd_name>
Tacrolimus

> <ctcr_id>
269

> <supplier_cmpd_id>
T2144

> <smiles>
CO[C@@H]1C[C@@H](CC[C@H]1O)/C=C(C)/[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@]4(O)O[C@H]([C@H](C[C@@H](C)CC(=C/[C@@H](CC=C)C(=O)C[C@H](O)[C@H]2C)/C)OC)[C@H](C[C@H]4C)OC

> <pd_targets>
{MTOR,RORC,CYP3A4,CYP3A43,CYP3A5,CYP3A7,FKBP1A,PPP3CA,FKBP5,FKBP1B,NR1I2,FTL,SF3B3,SLCO1B1,ABCC2,ABCB11}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Unclassified protein","Other nuclear protein",Transporter,Kinase,"Nuclear receptor","Cytochrome P450",Isomerase,Phosphatase,"Electrochemical transporter","Primary activ
e transporter","Protein Kinase","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","Protein Phosphatase","SLC superfamily of solute carriers","ATP-binding cassette","Atypical protein ki
nase group","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","Serine/threonine protein phosphatase","Nuclear hormone receptor subfamily 1 group I","SLC21/SLCO family of organ
ic anion transporting polypeptides","ABCC subfamily","ABCB subfamily","Atypical protein kinase PIKK family","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","Cytochrome P4
50 3A5","Nuclear hormone receptor subfamily 1 group I member 2","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Kinases (EC 2.7.x.x)","Nuclear hormone receptors","Cytochrome P450","Peptidyl-prolyl cis/trans isomerases","SLC superfamily of solute carriers","ATP-binding cassette t
ransporter family",Atypical,"1F. Retinoic acid-related orphans","CYP3 family","1I. Vitamin D receptor-like receptors","SLCO family of organic anion transporting polypeptides","ABCC subfamily","ABCB su
bfamily","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,Disease,"Signal Transduction","Muscle contraction","Metabolism of proteins","Vesicle-mediated transport","Metabolism of RNA","RNA Polymerase II Transcript
ion","Biological oxidations","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by GPCR","Cardiac conduction","Post-translational protein modification","Memb
rane Trafficking","Metabolism of lipids","Processing of Capped Intron-Containing Pre-mRNA","Disorders of transmembrane transporters","Generic Transcription Pathway","Phase I - Functionalization of com
pounds","Signaling by TGF-beta Receptor Complex in Cancer","GPCR downstream signalling","Ion homeostasis",SUMOylation,"trans-Golgi Network Vesicle Budding","Biosynthesis of specialized proresolving me
diators (SPMs)","mRNA Splicing","Metabolism of steroids","ABC transporter disorders","Transcriptional Regulation by TP53","Transcriptional regulation by RUNX3","Cytochrome P450 - arranged by substrate
 type","Loss of Function of TGFBR1 in Cancer","G alpha (i) signalling events","Transcriptional Regulation by MECP2","SUMO E3 ligases SUMOylate target proteins","Golgi Associated Vesicle Biogenesis","B
iosynthesis of DHA-derived SPMs","mRNA Splicing - Major Pathway","Bile acid and bile salt metabolism","Defective ABCC2 causes DJS","Regulation of TP53 Activity","RUNX3 Regulates Immune Response and Ce
ll Migration",Xenobiotics,"TGFBR1 LBD Mutants in Cancer","Opioid Signalling","MECP2 regulates neuronal receptors and channels","SUMOylation of intracellular receptors","Biosynthesis of maresins","Recy
cling of bile acids and salts","Synthesis of bile acids and bile salts","Regulation of TP53 Expression and Degradation","DARPP-32 events","Biosynthesis of maresin-like SPMs","Synthesis of bile acids a
nd bile salts via 7alpha-hydroxycholesterol","Regulation of TP53 Degradation"}

> <broad_targets>
{FKBP1A}

> <broad_moa>
{"calcineurin inhibitor"}

> <synonyms>
{tacrolimus,Fujimycin,Prograf,104987-11-3,104987113,Protopic,FK506,"Tacrolimus anhydrous",Advagraf,Modigraf,Protopy,Fk-506,Fk506,"Anhydrous Tacrolimus","tacrolimus (fk506)","FK 506",FR-900506,FR900506
,8-DEETHYL-8-(BUT-3-ENYL)-ASCOMYCIN,8DEETHYL8(BUT3ENYL)ASCOMYCIN,UNII-Y5L2157C4J,UNIIY5L2157C4J,"Astagraf XL",FR,T2144,S5003,1503968,Tacrolimus,TACROLIMUS}

> <pdid>
PD002855

> <targets>
{}

> <classes>
{"immune suppressant",antifungal}

> <pubchem_cids>
{445643}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 11 12  0  0  0  0            999 V2000
   -0.2237   -5.5078    0.0000 O   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  3  1  0
 11  6  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23901

> <plate>
PLATE 006

> <well>
F4

> <supplier_cmpd_name>
Indole-3-carbinol

> <ctcr_id>
3059

> <supplier_cmpd_id>
T2947

> <smiles>
OCc1c[nH]c2ccccc12

> <pd_targets>
{AHR,TGR,LEF,AMPC}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,Protease,Hydrolase,"Metallo protease","Metallo protease MAE clan","Metallo protease M34 family"}

> <pathway_chembl>
{"Other protein targets","Aryl hydrocarbon receptor"}

> <pathway_reactome>
{Metabolism,Disease,"Biological oxidations","Infectious disease","Phase I - Functionalization of compounds","Uptake and actions of bacterial toxins","Cytochrome P450 - arranged by substrate type","Upt
ake and function of anthrax toxins","Endogenous sterols"}

> <broad_targets>
{AHR}

> <broad_moa>
{"aryl hydrocarbon receptor agonist","indoleamine 2","3-dioxygenase inhibitor"}

> <synonyms>
{NDOLE3CARBINO,Indole-3-carbinol,Indole3carbinol,700-06-1,700061,3-Indolemethanol,3Indolemethanol,INDOLE-3-METHANOL,INDOLE3METHANOL,(1H-Indol-3-yl)methanol,(1HIndol3yl)methanol,1H-indol-3-ylmethanol,1
Hindol3ylmethanol,3-Hydroxymethylindole,3Hydroxymethylindole,1H-Indole-3-methanol,1HIndole3methanol,3-Indolylcarbinol,3Indolylcarbinol,Indinol,3-(Hydroxymethyl)indole,3(Hydroxymethyl)indole,"3-Indole 
methanol","3Indole methanol","Indole 3 carbin",T2947,1505320,INDOLE-3-CARBINOL}

> <pdid>
PD000942

> <targets>
{Aryl Hydrocarbon Receptor,E1/E2/E3 Enzyme,Endogenous Metabolite,NF-ºB}

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

> <pubchem_cids>
{3712}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -6.4971   -0.7525    0.0000 C   0  0
   -7.7950   -1.5046    0.0000 C   0  0
   -7.7926   -3.0046    0.0000 C   0  0
   -6.4923   -3.7525    0.0000 C   0  0
   -5.1945   -3.0005    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12  6  1  0
 12 13  2  0
 13  2  1  0
 10 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23902

> <plate>
PLATE 006

> <well>
F5

> <supplier_cmpd_name>
Chrysin

> <ctcr_id>
2053

> <supplier_cmpd_id>
T2837

> <smiles>
Oc1cc(O)c2C(=O)C=C(Oc2c1)c3ccccc3

> <pd_targets>
{FABG,MAOA,MAOB,CYP19A1,AKR1B1,CYP1B1,CYP2D6,CYP3A4,CYP2C19,MAPT,ALDH1A1,HPGD,CA1,CA7,CSNK2A1,CSNK2A2,CSNK2A3,CSNK2B,XDH,CA9,PTGS1,KMT2A,MEN1,HIF1A,CA12,PIM1,MAPK10,ABCG2,CA2,NA,KDM4E,POL,CA4,CYP1A1,G
ABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,CDK6,GSK3A,GSK3B,CBR1,CYP2C9,CDK5,CDK5R1,SMN1,CYP1A2,RORC,MAPK1,ABCB1,LOX1.1,MAPK14,PTGS2,GLO
1,CCNB1,CCNB2,CCNB3,CDK1,TP53,CALM1,LCK,HSD17B10,PSMB5}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Epigenetic regulator","Transcription factor",Transporter,"Ion channel","Unclassified protein",Oxidoreductase,"Cytochrome P450",Lyase,Kinase,Reader,"Primary active tr
ansporter",Hydrolase,Eraser,"Ligand-gated ion channel","Nuclear receptor",Protease,"Cytochrome P450 family 19","Cytochrome P450 family 1","Cytochrome P450 family 2","Cytochrome P450 family 3","Protein
 Kinase",Bromodomain,"ATP-binding cassette","Lysine demethylase","GABA-A receptor","Methyl-lysine/arginine binding protein","Nuclear hormone receptor subfamily 1","Threonine protease","Cytochrome P450
 family 19A","Cytochrome P450 family 1B","Cytochrome P450 family 2D","Cytochrome P450 family 3A","Cytochrome P450 family 2C","Other protein kinase group","CAMK protein kinase group","CMGC protein kina
se group","ABCG subfamily","Jumonji domain-containing","Cytochrome P450 family 1A","Tudor domain","Nuclear hormone receptor subfamily 1 group F","ABCB subfamily","TK protein kinase group","Threonine p
rotease PBT clan","Cytochrome P450 19A1","Cytochrome P450 1B1","Cytochrome P450 2D6","Cytochrome P450 3A4","Cytochrome P450 2C19","Other protein kinase CK2 family","CAMK protein kinase PIM family","CM
GC protein kinase MAPK family","Cytochrome P450 1A1","CMGC protein kinase GSK family","Cytochrome P450 2C9","CMGC protein kinase CDK family","Nuclear hormone receptor subfamily 1 group F member 3","Ty
rosine protein kinase Src family","Threonine protease T1A subfamily","CMGC protein kinase JNK subfamily","CMGC protein kinase CDC2 subfamily","CMGC protein kinase ERK1","CMGC protein kinase p38 subfam
ily"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Cytochrome P450","1.-.-.- Oxidoreductases","Eicosanoid turnover","Carbonic anhydrases","Kinases (EC 2.7.x.x)","ATP-binding cassette transporter family","Chromatin modi
fying enzymes","Nuclear hormone receptors","Catalytic receptors","Peptidases and proteinases",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","CYP1 family","CYP2 family: drug metabolising subset","CYP3 f
amily","Prostaglandin synthases",Cyclooxygenase,"CAMK: Calcium/calmodulin-dependent protein kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","ABCG subfamily","1.14.11.- Histone demethylases","
1F. Retinoic acid-related orphans","ABCB subfamily","Receptor kinases","PB: Threonine (T) Peptidases","PIM family","Mitogen-activated protein kinases (MAP kinases)","Cyclin-dependent kinase (CDK) fami
ly","Glycogen synthase kinase (GSK) family","TK: Tyrosine kinase","T1: Proteasome","JNK subfamily","CDK4 subfamily","ERK subfamily","GSK subfamily","p38 subfamily","Non-receptor tyrosine kinases (nRTK
s)","Src family"}

> <pathway_reactome>
{Metabolism,"Neuronal System","Immune System","Cellular responses to external stimuli",Disease,"Transport of small molecules","Cell Cycle","Metabolism of RNA","Gene expression (Transcription)","Biolog
ical oxidations","Metabolism of lipids","Transmission across Chemical Synapses","Cytokine Signaling in Immune system","Reversible hydration of carbon dioxide","Metabolism of nucleotides","Cellular res
ponses to stress","Diseases of signal transduction by growth factor receptors and second messengers","Innate Immune System","Abacavir transport and metabolism","O2/CO2 exchange in erythrocytes","Infec
tious disease",Mitotic,"Metabolism of non-coding RNA","RNA Polymerase II Transcription","The citric acid (TCA) cycle and respiratory electron transport","Cell Cycle Checkpoints","Metabolism of amino a
cids and derivatives","Phase I - Functionalization of compounds","Metabolism of steroids","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptors and postsynaptic signa
l transmission","Signaling by Interleukins","Nucleobase catabolism","Cellular response to hypoxia","Fatty acid metabolism","FLT3 signaling in disease","Toll-like Receptor Cascades","Abacavir transmemb
rane transport","Erythrocytes take up carbon dioxide and release oxygen","Influenza Infection","Mitotic G1 phase and G1/S transition","snRNP Assembly","Generic Transcription Pathway","SARS-CoV Infecti
ons","Pyruvate metabolism and Citric Acid (TCA) cycle","G1/S DNA Damage Checkpoints","HIV Infection","Branched-chain amino acid catabolism","Regulation of mitotic cell cycle","Cytochrome P450 - arrang
ed by substrate type","Metabolism of steroid hormones","Biosynthesis of DHA-derived SPMs","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","Interleukin-12 family signaling","
Purine catabolism","Regulation of gene expression by Hypoxia-inducible Factor","Arachidonic acid metabolism","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Signaling by FL
T3 ITD and TKD mutants","Toll Like Receptor 5 (TLR5) Cascade","Virus Assembly and Release","G1 Phase","Transcriptional regulation by RUNX3","SARS-CoV-1 Infection","Biosynthesis of DPA-derived SPMs","P
yruvate metabolism","p53-Dependent G1/S DNA damage checkpoint","Host Interactions of HIV factors","APC/C-mediated degradation of cell cycle proteins","Endogenous sterols","Pregnenolone biosynthesis",X
enobiotics,"Biosynthesis of maresins","Post NMDA receptor activation events","Biosynthesis of D-series resolvins","Interleukin-12 signaling","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","S
TAT5 activation downstream of FLT3 ITD mutants","MyD88 cascade initiated on plasma membrane","Assembly of Viral Components at the Budding Site","Cyclin D associated events in G1","RUNX3 Regulates Immu
ne Response and Cell Migration","SARS-CoV-1 Genome Replication and Transcription","Biosynthesis of DPAn-3 SPMs","p53-Dependent G1 DNA Damage Response","The role of Nef in HIV-1 replication and disease
 pathogenesis","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","Activation of AMPK downstream of NMDARs","Gene and
 protein expression by JAK-STAT signaling after Interleukin-12 stimulation","MAP kinase activation","Transport of HA trimer","NA tetramer and M2 tetramer from the endoplasmic reticulum to the Golgi Ap
paratus","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Replication of the SARS-CoV-1 genome","Stabilization of p53","CREB1 phosphorylation through NMDA receptor-mediated activati
on of RAS signaling","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","APC/C:Cdc20 mediated degradation of mitotic proteins","MAPK targets/ Nuclear even
ts mediated by MAP kinases","Autodegradation of the E3 ubiquitin ligase COP1","Ras activation upon Ca2+ influx through NMDA receptor","Nef Mediated CD4 Down-regulation","APC:Cdc20 mediated degradation
 of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Activation of the AP-1 family of transcription factors","ERK/MAPK targets","Cdc20:Phospho-APC/C mediated degradation of Cycl
in A","ERKs are inactivated"}

> <broad_targets>
{AKR1B1,CDK6,CYP19A1,CYP1B1}

> <broad_moa>
{"breast cancer resistance protein inhibitor"}

> <synonyms>
{chrysin,480-40-0,480400,"480 40 0","5,7-Dihydroxyflavone","5,7Dihydroxyflavone","5,7 Dihydroxyflavone",Chrysine,"5,7-Dihydroxy-2-phenyl-4H-chromen-4-one","5,7Dihydroxy2phenyl4Hchromen4one","5,7 Dihyd
roxy 2 phenyl 4H chromen 4 one",Crysin,5,7-dihy,7dihy,T2837,1500709,Chrysin,CHRYSIN}

> <pdid>
PD001621

> <targets>
{}

> <classes>
{diuretic}

> <pubchem_cids>
{5281607}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 27 29  0  0  1  0            999 V2000
    9.6911    1.2101    0.0000 Br  0  5
    2.0949    4.4053    0.0000 C   0  0
    0.6763    4.8927    0.0000 C   0  0
   -0.4564    3.9080    0.0000 C   0  0
   -1.8758    4.3957    0.0000 C   0  0
   -2.9996    3.3656    0.0000 N   0  3
   -4.4047    3.8905    0.0000 C   0  0
   -2.9996    0.5981    0.0000 C   0  0  2  0  0  0
   -1.7408    0.1428    0.0000 C   0  0
   -0.5981    0.5356    0.0000 C   0  0
   -1.1338    1.6158    0.0000 C   0  0
   -2.4550    2.0265    0.0000 C   0  0  1  0  0  0
   -3.8209    1.2230    0.0000 C   0  0
   -5.2493    0.8035    0.0000 O   0  0
   -4.1780   -0.1875    0.0000 C   0  0
    0.6817   -0.2152    0.0000 O   0  0
    1.9863    0.5268    0.0000 C   0  0
    1.9956    2.0267    0.0000 O   0  0
    3.2816   -0.2313    0.0000 C   0  0
    3.2693   -1.7321    0.0000 C   0  0
    1.9645   -2.4721    0.0000 O   0  0
    4.5863    0.5106    0.0000 C   0  0
    5.8820   -0.2451    0.0000 C   0  0
    7.1844    0.4991    0.0000 C   0  0
    7.1911    1.9990    0.0000 C   0  0
    5.8954    2.7549    0.0000 C   0  0
    4.5931    2.0107    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  6
  9 10  1  0
 10 11  1  0
 12 11  1  1
 12  6  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15  8  1  0
 15 13  1  0
 10 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
M  CHG  2   1  -1   6   1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23903

> <plate>
PLATE 006

> <well>
F6

> <supplier_cmpd_name>
Scopolamine butylbromide

> <ctcr_id>
7818

> <supplier_cmpd_id>
T2183

> <smiles>
[Br-].CCCC[N+]1(C)[C@@H]2CC(C[C@H]1C3OC23)OC(=O)C(CO)c4ccccc4

> <pd_targets>
{LMNA,CHRM3,CHRM2,CHRM1,BLM,PMP22}

> <pathway_gtopdb>
{"Other nuclear protein","Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Acetylcholine receptor",Enzyme,"Unclassified protein"
}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Acetylcholine receptors (muscarinic)"}

> <pathway_reactome>
{"Cell Cycle","Signal Transduction",Mitotic,"Signaling by GPCR","M Phase","GPCR ligand binding","Mitotic Metaphase and Anaphase","Class A/1 (Rhodopsin-like receptors)","Mitotic Anaphase","Amine ligand
-binding receptors","Nuclear Envelope (NE) Reassembly","Muscarinic acetylcholine receptors","Initiation of Nuclear Envelope (NE) Reformation","DNA Repair","Developmental Biology","DNA Double-Strand Br
eak Repair","Nervous system development","Homology Directed Repair","EGR2 and SOX10-mediated initiation of Schwann cell myelination","HDR through Homologous Recombination (HRR) or Single Strand Anneal
ing (SSA)","HDR through Homologous Recombination (HRR)","Homologous DNA Pairing and Strand Exchange","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{}

> <broad_moa>
{"cholinergic receptor antagonist"}

> <synonyms>
{scopolamine,"Isoptpo Hyoscine",CHEMBL1187846,51-34-3,51343,BDBM50452855,T2183,S2378,"Scopolamine butylbromide","Butylscopolamine Bromide"}

> <pdid>
PD013105

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{11968014}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8934   -5.2570    0.0000 C   0  0
   -5.1924   -6.0071    0.0000 C   0  0
   -6.4914   -5.2571    0.0000 C   0  0
   -7.7896   -6.0102    0.0000 O   0  0
   -7.7875   -7.5102    0.0000 C   0  0
   -6.4915   -3.7571    0.0000 C   0  0
   -7.7905   -3.0071    0.0000 O   0  0
   -5.1925   -3.0071    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  2  0
 19 11  1  0
  8 20  2  0
 20  3  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23904

> <plate>
PLATE 006

> <well>
F7

> <supplier_cmpd_name>
Gigantol

> <ctcr_id>
12713

> <supplier_cmpd_id>
TL0008

> <smiles>
COc1cc(O)cc(CCc2ccc(OC)c(O)c2)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Gigantol,67884-30-4,67884304,5-(2-(3-hydroxy-5-methoxyphenyl)ethyl)-2-methoxyphenol,5(2(3hydroxy5methoxyphenyl)ethyl)2methoxyphenol,"Phenol, 5-(2-(3-hydroxy-5-methoxyphenyl)ethyl)-2-methoxy-","Phenol
, 5(2(3hydroxy5methoxyphenyl)ethyl)2methoxy",CHEMBL426871,SCHEMBL16125315,DTXSID90218112,AMY23745,BCP29252,EX-A2013,EXA2013,HY-N2523,HYN2523,ZB1611,ZINC13340245,AKOS0281117,TL0008}

> <pdid>
PD087823

> <targets>
{¦Â-catenin,¦Á-glucosidase}

> <classes>
{"Stem Cells",Metabolism}

> <pubchem_cids>
{3085362}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 21 24  0  0  1  0            999 V2000
    2.6640   -0.1280    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 O   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0  1  0  0  0
    2.5836   -4.3986    0.0000 O   0  0
    2.4266   -1.7302    0.0000 C   0  0  2  0  0  0
    3.8900   -1.4008    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15  5  1  0
 15  9  1  0
  6 16  1  0
 16  2  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20  2  1  0
 20 21  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23905

> <plate>
PLATE 006

> <well>
F8

> <supplier_cmpd_name>
Estriol

> <ctcr_id>
4883

> <supplier_cmpd_id>
T1571

> <smiles>
C[C@]12CCC3C(CCc4cc(O)ccc34)C1C[C@@H](O)[C@@H]2O

> <pd_targets>
{SHBG,SERPINA6,ESR1,CYP51,ALOX15,ESR2,SLC6A4,NR3C1,OR51E2,SLCO1A1,AMPC,UGT1A10}

> <pathway_gtopdb>
{"Secreted protein","Transcription factor",Enzyme,Transporter,"Unclassified protein","Nuclear receptor","Cytochrome P450",Oxidoreductase,"Electrochemical transporter",Hydrolase,"Nuclear hormone recept
or subfamily 3","Cytochrome P450 family 51","SLC superfamily of solute carriers","Nuclear hormone receptor subfamily 3 group A","Cytochrome P450 family 51A","SLC06 neurotransmitter transporter family"
,"Nuclear hormone receptor subfamily 3 group C","SLC21/SLCO family of organic anion transporting polypeptides","Nuclear hormone receptor subfamily 3 group A member 1","Cytochrome P450 51A1","Nuclear h
ormone receptor subfamily 3 group A member 2","Nuclear hormone receptor subfamily 3 group C member 1",Transferase}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Nuclear hormone receptors","Eicosanoid turnover","SLC superfamily of solute carriers","Steroid hormone receptors",Lipoxygenases,"SLC6 neurotransmitter transporter fami
ly","3A. Estrogen receptors","Monoamine transporter subfamily","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Signal Transduction","Neuronal System","Metabolism of lipids","RNA Polymerase II Transcription","Intracellular signaling by second messengers","Transmiss
ion across Chemical Synapses","Signaling by GPCR","Metabolism of steroids","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","PIP3 activates AKT signaling","N
eurotransmitter clearance","GPCR downstream signalling","Metabolism of steroid hormones","Transcriptional regulation by RUNX1","Biosynthesis of DPA-derived SPMs","Negative regulation of the PI3K/AKT n
etwork","Serotonin clearance from the synaptic cleft","FOXO-mediated transcription","G alpha (s) signalling events","Glucocorticoid biosynthesis","RUNX1 regulates estrogen receptor mediated transcript
ion","Biosynthesis of DPAn-3 SPMs",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Olfactory Signaling Pathway","Bios
ynthesis of DPAn-3-derived protectins and resolvins","Biological oxidations","Phase II - Conjugation of compounds",Glucuronidation}

> <broad_targets>
{ESR1,ESR2}

> <broad_moa>
{"estrogen receptor agonist"}

> <synonyms>
{SR-05000001622,SR05000001622,Spectrum_001054,Spectrum001054,Spectrum-001054,"Spectrum 001054",Spectrum2_000963,Spectrum2000963,Spectrum2-000963,"Spectrum2 000963",Spectrum3_000423,Spectrum3000423,Spe
ctrum3-000423,"Spectrum3 000423",Spectrum4_000542,Spectrum4000542,Spectrum4-000542,"Spectrum4 000542",Spectrum5_000676,Spectrum5000676,Spectrum5-000676,"Spectrum5 000676",BSPBio_002006,BSPBio002006,BS
PBio-002006,"BSPBio 002006",KBioGR_001203,KBioGR001203,KBioGR-001203,"KBioGR 001203",KBioSS_001534,KBioSS001534,KBioSS-001534,"KBioSS 001534",DivK1c_000605,DivK1c000605,DivK1c-000605,"DivK1c 000605",S
PECTRUM1500285,SPBio_000965,SPBio000965,SPBio-000965,"SPBio 000965",SCHEMBL13875387,BDBM25806,CHEBI:91566,HMS501O07,KBio1_000605,KBio1000605,KBio1-000605,"KBio1 000605",KB,T1571,1500285,Estriol,ESTRIO
L}

> <pdid>
PD001139

> <targets>
{}

> <classes>
{estrogen}

> <pubchem_cids>
{5317223}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  7  7  0  0  1  0            999 V2000
    1.6317   -2.2458    0.0000 N   0  0
    0.7500   -1.0323    0.0000 C   0  0  2  0  0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 O   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6317   -2.2458    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  6  7  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23906

> <plate>
PLATE 006

> <well>
F9

> <supplier_cmpd_name>
D-Cycloserine

> <ctcr_id>
1288

> <supplier_cmpd_id>
T1589

> <smiles>
N[C@@H]1CONC1=O

> <pd_targets>
{BLM,NFO,SMN1,GRIN2C,CYP3A4,LMNA,HIF1A,GRIN1,GRIN2A,GRIN2B,GRIN2D,GRIN3A,GRIN3B,KMT2A,MEN1,MAPK1,TSHR,HSD17B10,ALR,DDL,DDLA}

> <pathway_gtopdb>
{Enzyme,Hydrolase,"Epigenetic regulator","Ion channel","Other nuclear protein","Transcription factor","Membrane receptor",Reader,"Ligand-gated ion channel","Cytochrome P450",Kinase,"Family A G protein
-coupled receptor",Oxidoreductase,Isomerase,Ligase,"Methyl-lysine/arginine binding protein","Ionotropic glutamate receptor","Cytochrome P450 family 3",Bromodomain,"Protein Kinase","Peptide receptor (f
amily A GPCR)","Tudor domain","NMDA receptor","Cytochrome P450 family 3A","CMGC protein kinase group","Glycohormone receptor","Cytochrome P450 3A4","CMGC protein kinase MAPK family","CMGC protein kina
se ERK1"}

> <pathway_chembl>
{"Ion channels",Enzymes,Receptors,"Ligand-gated ion channels","Cytochrome P450","Kinases (EC 2.7.x.x)","G protein-coupled receptors","Ionotropic glutamate receptors","CYP3 family","CMGC: Containing CD
K",MAPK,GSK3,"CLK families","Glycoprotein hormone receptors","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"DNA Repair","DNA Double-Strand Break Repair","Homology Directed Repair","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","HDR through Homologous Recombination (HRR)","Ho
mologous DNA Pairing and Strand Exchange","Presynaptic phase of homologous DNA pairing and strand exchange","Metabolism of RNA","Neuronal System",Metabolism,"Cell Cycle","Cellular responses to externa
l stimuli","Immune System",Disease,"Metabolism of non-coding RNA","Transmission across Chemical Synapses","Metabolism of lipids",Mitotic,"Cellular responses to stress","Innate Immune System","Infectio
us disease","Metabolism of amino acids and derivatives","snRNP Assembly","Neurotransmitter receptors and postsynaptic signal transmission","Biosynthesis of specialized proresolving mediators (SPMs)","
M Phase","Cellular response to hypoxia","Toll-like Receptor Cascades","Leishmania infection","Branched-chain amino acid catabolism","Activation of NMDA receptors and postsynaptic events","Biosynthesis
 of DHA-derived SPMs","Mitotic Metaphase and Anaphase","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Toll Like Receptor 5 (TLR5) Cascade","Leishmania parasite growth and 
survival","Post NMDA receptor activation events","Biosynthesis of maresins","Mitotic Anaphase","MyD88 cascade initiated on plasma membrane","Anti-inflammatory response favouring Leishmania parasite in
fection","Long-term potentiation","Biosynthesis of maresin-like SPMs","Nuclear Envelope (NE) Reassembly","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","MAP kinase 
activation","ADORA2B mediated anti-inflammatory cytokines production","Initiation of Nuclear Envelope (NE) Reformation","Ras activation upon Ca2+ influx through NMDA receptor","MAPK targets/ Nuclear e
vents mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{GRIN1}

> <broad_moa>
{"bacterial cell wall synthesis inhibitor"}

> <synonyms>
{CYCLOSERIN,D-cycloserine,Dcycloserine,cycloserine,68-41-7,68417,Seromycin,orientomycin,Oxamycin,Cyclo-D-serine,CycloDserine,Cyclorin,D-4-amino-3-isoxazolidinone,D4amino3isoxazolidinone,Cicloserina,Fa
rmiserina,Miroseryn,Tisomycin,Wasserina,Closina,D-4-amino-3-isoxazolidone,D4amino3isoxazolidone,alpha-Cycloserine,alphaCycloserine,(+)-4-Amino-3-iso,(+)4Amino3iso,T0710,T1589,SAM002264599,SAM001247014
,1500215,Prestw-1089,L-Cycloserine,D-Cycloserine,CPD000058313,CYCLOSERINE,(S)-(-)-Cycloserine}

> <pdid>
PD000159

> <targets>
{}

> <classes>
{"antibacterial (tuberculostatic)"}

> <pubchem_cids>
{6234,51670069}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 19 20  0  0  1  0            999 V2000
    5.1996   -1.4928    0.0000 Br  0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    0.0000    3.0008    0.0000 C   0  0  1  0  0  0
    1.2121    3.8625    0.0000 C   0  0
    0.7463    5.2884    0.0000 C   0  0  2  0  0  0
    1.6261    6.5033    0.0000 O   0  0
   -0.7537    5.2860    0.0000 C   0  0  1  0  0  0
   -1.6337    6.4985    0.0000 C   0  0
   -1.0238    7.8689    0.0000 O   0  0
   -1.2149    3.8587    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10  4  1  0
 10 11  2  0
 12  6  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  1  6
 17 18  1  0
 16 19  1  0
 19 12  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23907

> <plate>
PLATE 006

> <well>
F10

> <supplier_cmpd_name>
Uridine

> <ctcr_id>
11045

> <supplier_cmpd_id>
T2221

> <smiles>
Br/C=C/c1cn(c(=O)[nH]c1=O)[C@H]1C[C@H](O)[C@@H](CO)O1

> <pd_targets>
{TK,PMP22,BLM,NPSR1,TK1,UL23,TK2,DNAPOL}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Membrane receptor",Transferase,"Family A G protein-coupled receptor",Protease,"Peptide receptor (family A GPCR)","Cysteine protease","Short peptide receptor (family A G
PCR)","Cysteine protease CA clan","Neuropeptide receptor","Cysteine protease C1A family"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Neuropeptide S receptor"}

> <pathway_reactome>
{"Developmental Biology","DNA Repair",Disease,"Cell Cycle",Metabolism,"Nervous system development","DNA Double-Strand Break Repair","Infectious disease",Mitotic,"Metabolism of nucleotides","EGR2 and S
OX10-mediated initiation of Schwann cell myelination","Homology Directed Repair","Leishmania infection","Mitotic G1 phase and G1/S transition","Nucleotide salvage","HDR through Homologous Recombinatio
n (HRR) or Single Strand Annealing (SSA)","Leishmania parasite growth and survival","G1/S Transition","Pyrimidine salvage","HDR through Homologous Recombination (HRR)","Anti-inflammatory response favo
uring Leishmania parasite infection","G1/S-Specific Transcription","Homologous DNA Pairing and Strand Exchange","ADORA2B mediated anti-inflammatory cytokines production","Presynaptic phase of homologo
us DNA pairing and strand exchange"}

> <broad_targets>
{}

> <broad_moa>
{"DNA directed DNA polymerase inhibitor"}

> <synonyms>
{Brivudine,69304-47-8,69304478,BVDU,(E)-5-(2-Bromovinyl)-2'-deoxyuridine,(E)5(2Bromovinyl)2'deoxyuridine,Helpin,Brivudin,Bromovinyldeoxyuridine,Zostex,"Brivudine (INN)",5-BROMOVINYLDEOXYURIDINE,5BROMO
VINYLDEOXYURIDINE,(E)-5-(2-Bromovinyl)-deoxyuridine,(E)5(2Bromovinyl)deoxyuridine,UNII-2M3055079H,UNII2M3055079H,MFCD00058585,Uridine,5-((1E)-2-bromoethen,5((1E)2bromoethen,T0718}

> <pdid>
PD000103

> <targets>
{HSV-1,VZV,Endogenous Metabolite}

> <classes>
{Microbiology&Virology,Metabolic Enzyme/Protease}

> <pubchem_cids>
{446727}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 44 48  0  0  1  0            999 V2000
  -10.4511    7.0140    0.0000 N   0  0
  -10.5324    5.5162    0.0000 C   0  0
   -9.2757    4.6973    0.0000 O   0  0
  -11.8711    4.8378    0.0000 C   0  0
  -13.1290    5.6549    0.0000 C   0  0
  -14.4656    4.9741    0.0000 C   0  0
  -14.5443    3.4762    0.0000 C   0  0
  -13.2901    2.6625    0.0000 N   0  3
  -11.9498    3.3398    0.0000 C   0  0
  -13.2559    1.1621    0.0000 C   0  0  2  0  0  0
  -12.0226    0.3084    0.0000 O   0  0
  -12.4667   -1.1111    0.0000 C   0  0  2  0  0  0
  -11.5546   -2.3030    0.0000 C   0  0
  -10.0662   -2.1100    0.0000 O   0  0
   -9.1542   -3.3018    0.0000 P   0  0
   -9.7305   -4.6867    0.0000 O   0  5
  -10.6416   -3.4954    0.0000 O   0  0
   -7.6658   -3.1088    0.0000 O   0  0
   -6.7537   -4.3007    0.0000 P   0  0
   -7.3300   -5.6856    0.0000 O   0  0
   -8.2412   -4.4943    0.0000 O   0  0
   -5.2654   -4.1077    0.0000 O   0  0
   -4.3533   -5.2996    0.0000 C   0  0
   -2.8675   -5.1069    0.0000 C   0  0  1  0  0  0
   -2.1519   -3.7886    0.0000 O   0  0
   -0.6928   -4.0817    0.0000 C   0  0  2  0  0  0
   -0.4810   -5.5489    0.0000 C   0  0  2  0  0  0
    0.8417   -6.2564    0.0000 O   0  0
   -1.8348   -6.1949    0.0000 C   0  0  2  0  0  0
   -2.1080   -7.6698    0.0000 O   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  -13.9530   -1.1627    0.0000 C   0  0  1  0  0  0
  -14.7995   -2.4010    0.0000 O   0  0
  -14.4490    0.2530    0.0000 C   0  0  1  0  0  0
  -15.8858    0.6838    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
 10  8  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 19 22  1  0
 22 23  1  0
 24 23  1  1
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  6
 27 29  1  0
 29 24  1  0
 29 30  1  6
 26 31  1  1
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 31  1  0
 40 34  1  0
 12 41  1  0
 41 42  1  1
 41 43  1  0
 43 10  1  0
 43 44  1  1
M  CHG  2   8   1  16  -1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23908

> <plate>
PLATE 006

> <well>
F11

> <supplier_cmpd_name>
Cozymase

> <ctcr_id>
264

> <supplier_cmpd_id>
T1609

> <smiles>
NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O

> <pd_targets>
{CTBP1,TRPM2,P2RY11}

> <pathway_gtopdb>
{"Ion channel","Membrane receptor","Voltage-gated ion channel","Family A G protein-coupled receptor","Transient receptor potential channel","Small molecule receptor (family A GPCR)","Nucleotide-like r
eceptor (family A GPCR)","Purine receptor"}

> <pathway_chembl>
{"Ion channels",Receptors,"Voltage-gated ion channels","G protein-coupled receptors","Transient Receptor Potential channels","P2Y receptors"}

> <pathway_reactome>
{"Metabolism of proteins","Transport of small molecules",Disease,"Post-translational protein modification","Ion channel transport","Infectious disease",SUMOylation,"Stimuli-sensing channels","Leishman
ia infection","SUMO E3 ligases SUMOylate target proteins","TRP channels","Leishmania parasite growth and survival","SUMOylation of transcription cofactors","Anti-inflammatory response favouring Leishm
ania parasite infection","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NAD+,53-84-9,53849,"coenzyme I",beta-NAD,betaNAD,"nicotinamide adenine dinucleotide",beta-NAD+,betaNAD+,"Codehydrase I","diphosphopyridine nucleotide","beta-Diphosphopyridine nucleotide","betaDiphosp
hopyridine nucleotide","Cozymase I","Codehydrogenase I","beta-nicotinamide adenine dinucleotide","betanicotinamide adenine dinucleotide",Enz,T1609,1500419,Prestw-741,Cozymase,NADIDE,Nadide}

> <pdid>
PD001848

> <targets>
{}

> <classes>
{"alcohol and narcotic antagonist"}

> <pubchem_cids>
{5892,73415790,10897651,5288979}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 22 22  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.6003    1.4978    0.0000 C   0  0
    3.8990    0.7455    0.0000 C   0  0
    5.2003    1.4932    0.0000 C   0  0
    5.2029    2.9932    0.0000 C   0  0
    6.4990    0.7410    0.0000 C   0  0
    6.4978   -0.7598    0.0000 C   0  0
    7.7965   -1.5121    0.0000 C   0  0
    7.7953   -3.0129    0.0000 C   0  0
    6.4955   -3.7615    0.0000 C   0  0
    9.0940   -3.7652    0.0000 C   0  0
   10.3953   -3.0174    0.0000 C   0  0
   10.3979   -1.5174    0.0000 O   0  0
   11.6933   -3.7693    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    1.3164    2.2191    0.0000 C   0  0
   -1.3163    2.2193    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
  3 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22  2  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23909

> <plate>
PLATE 006

> <well>
G2

> <supplier_cmpd_name>
Isotretinoin

> <ctcr_id>
7116

> <supplier_cmpd_id>
T1611

> <smiles>
CC1=C(/C=C/C(C)=C\C=C\C(C)=C/C(O)=O)C(C)(C)CCC1

> <pd_targets>
{RARB,RARG,PPARD,NR2E1,RARA,RXRA,RXRB,FFP,RXRG,ALDH1A1,TGR,RORC,CYP3A4,CRABP1,RORB,PIN1,S1PR1,CRABP2,GROES,GROL,HIF1A,KDM4E,FTL,MAPT,MAPK1,RORA,TST,DUSP1,GMNN,NR2C2,KMT2A,MEN1,HSPD1,HSPE1,BLM,RECQL,AD
ORA3,HTR2B,IDO2,RARRES1,THRB,ABCB11,MAPK14,PMP22,ADRA2B,MTOR,OR51E2,NR1H2,NR1H3,NR4A1,VKORC1}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Auxiliary transport protein","Membrane receptor","Unclassified protein","Epigenetic regulator","Other cytosolic protein","Nuclear receptor",Transferase,Oxidoreductase,"
Cytochrome P450","Fatty acid binding protein family",Isomerase,"Family A G protein-coupled receptor",Eraser,Protease,Kinase,Phosphatase,Reader,"Nuclear hormone receptor subfamily 1","Nuclear hormone r
eceptor subfamily 2","Cytochrome P450 family 3","Small molecule receptor (family A GPCR)","Lysine demethylase","Cysteine protease","Protein Kinase","Protein Phosphatase",Bromodomain,"Nuclear hormone r
eceptor subfamily 1 group B","Nuclear hormone receptor subfamily 1 group C","Nuclear hormone receptor subfamily 2 group E","Nuclear hormone receptor subfamily 2 group B","Nuclear hormone receptor subf
amily 1 group F","Cytochrome P450 family 3A","Lipid-like ligand receptor (family A GPCR)","Jumonji domain-containing","Cysteine protease CA clan","CMGC protein kinase group","Serine/threonine/tyrosine
 protein phosphatase","Nuclear hormone receptor subfamily 2 group C","Nucleotide-like receptor (family A GPCR)","Monoamine receptor","Nuclear hormone receptor subfamily 1 group B member 2","Nuclear ho
rmone receptor subfamily 1 group B member 3","Nuclear hormone receptor subfamily 1 group C member 2","Nuclear hormone receptor subfamily 2 group E member 1","Nuclear hormone receptor subfamily 1 group
 B member 1","Nuclear hormone receptor subfamily 2 group B member 1","Nuclear hormone receptor subfamily 2 group B member 2","Nuclear hormone receptor subfamily 2 group B member 3","Nuclear hormone re
ceptor subfamily 1 group F member 3","Cytochrome P450 3A4","EDG receptor","Cysteine protease C1A family","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 1 group F member 1","Nucl
ear hormone receptor subfamily 2 group C member 2","Adenosine receptor","Serotonin receptor","CMGC protein kinase ERK1",Transporter,"Primary active transporter","ATP-binding cassette","Nuclear hormone
 receptor subfamily 1 group A","ABCB subfamily","Atypical protein kinase group","Nuclear hormone receptor subfamily 1 group A member 2","Adrenergic receptor","Atypical protein kinase PIKK family","CMG
C protein kinase p38 subfamily","Atypical protein kinase FRAP subfamily","Nuclear hormone receptor subfamily 4","Nuclear hormone receptor subfamily 1 group H","Nuclear hormone receptor subfamily 4 gro
up A","Nuclear hormone receptor subfamily 1 group H member 3","Nuclear hormone receptor subfamily 4 group A member 1"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","Nuclear hormone receptors","Cytochrome P450","Fatty acid-binding proteins","Peptidyl-prolyl cis/trans isomerases","G protein-coupled receptors","Chromatin m
odifying enzymes","Kinases (EC 2.7.x.x)","1.13.11.- Dioxygenases","1B. Retinoic acid receptors","1C. Peroxisome proliferator-activated receptors","2E. Tailless-like receptors","2B. Retinoid X receptor
s","1F. Retinoic acid-related orphans","CYP3 family","Lysophospholipid (S1P) receptors","1.14.11.- Histone demethylases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","2C. Testicular receptors","Ade
nosine receptors","5-Hydroxytryptamine receptors","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily",Transporters,"ATP-binding cassette transporter family","1A. Thyroid hormone receptor
s","ABCB subfamily",Adrenoceptors,Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","p38 subfamily","FRAP subfamily","1.-.-.- Oxidoreductases","1H. Liver X receptor-like recepto
rs","4A. Nerve growth factor IB-like receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"Signal Transduction","Metabolism of proteins","Cellular responses to external stimuli","Vesicle-mediated transport","Neuronal System","Immune System","Ce
ll Cycle","DNA Repair","RNA Polymerase II Transcription","The citric acid (TCA) cycle and respiratory electron transport","Intracellular signaling by second messengers","Post-translational protein mod
ification","Metabolism of lipids","Biological oxidations","Signaling by Nuclear Receptors","Signaling by GPCR","Cellular responses to stress","Membrane Trafficking","Transmission across Chemical Synap
ses","Innate Immune System","Metabolism of amino acids and derivatives","MAPK family signaling cascades",Mitotic,"DNA Double-Strand Break Repair","Generic Transcription Pathway","Pyruvate metabolism a
nd Citric Acid (TCA) cycle","PIP3 activates AKT signaling",SUMOylation,"Metabolism of steroids","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","
Signaling by Retinoic Acid","GPCR ligand binding","Cellular response to hypoxia","trans-Golgi Network Vesicle Budding","Neurotransmitter receptors and postsynaptic signal transmission","Toll-like Rece
ptor Cascades","Sulfur amino acid metabolism","MAPK1/MAPK3 signaling","Mitotic G1 phase and G1/S transition","Homology Directed Repair","Tryptophan catabolism","Nuclear Receptor transcription pathway"
,"Pyruvate metabolism","PTEN Regulation","SUMO E3 ligases SUMOylate target proteins","Bile acid and bile salt metabolism","Ethanol oxidation","Transcriptional regulation by RUNX3","Biosynthesis of DHA
-derived SPMs","RA biosynthesis pathway","Transcriptional Regulation by TP53","Class A/1 (Rhodopsin-like receptors)","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Golgi A
ssociated Vesicle Biogenesis","Activation of NMDA receptors and postsynaptic events","Toll Like Receptor 5 (TLR5) Cascade","Degradation of cysteine and homocysteine","RAF/MAP kinase cascade","G1/S Tra
nsition","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Regulation of pyruvate dehydrogenase (PDH) complex","Regulation of PTEN gene transcription","SUMOylation of intr
acellular receptors","Synthesis of bile acids and bile salts","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of maresins","Regulation of TP53 Activity","Lysosphingolipid and LPA re
ceptors","Post NMDA receptor activation events","MyD88 cascade initiated on plasma membrane","Sulfide oxidation to sulfate","Negative regulation of MAPK pathway","Activation of the pre-replicative com
plex","HDR through Homologous Recombination (HRR)","Nucleotide-like (purinergic) receptors","Amine ligand-binding receptors","Synthesis of bile acids and bile salts via 27-hydroxycholesterol","Biosynt
hesis of maresin-like SPMs","Regulation of TP53 Activity through Acetylation","Activation of AMPK downstream of NMDARs","MAP kinase activation","Homologous DNA Pairing and Strand Exchange","Adenosine 
P1 receptors","Serotonin receptors","PI5P Regulates TP53 Acetylation","MAPK targets/ Nuclear events mediated by MAP kinases","Presynaptic phase of homologous DNA pairing and strand exchange","ERK/MAPK
 targets","ERKs are inactivated","Developmental Biology","Nervous system development","EGR2 and SOX10-mediated initiation of Schwann cell myelination","GPCR downstream signalling","G alpha (s) signall
ing events","Olfactory Signaling Pathway","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol",Adrenoceptors,"Regulation of TP53 Expression and Degradation","Regulation of TP53 Degra
dation","Activation of the AP-1 family of transcription factors",Disease,"Diseases of signal transduction by growth factor receptors and second messengers","Metabolism of vitamins and cofactors","PI3K
/AKT Signaling in Cancer","Metabolism of fat-soluble vitamins","Constitutive Signaling by AKT1 E17K in Cancer","Metabolism of vitamin K"}

> <broad_targets>
{ALDH1A1,ALDH1A2,GPRC5A,NR0B1,NR2C2,PPARD,RARA,RARB,RARG,RARRES1,RORB,RORC,RXRB,RXRG}

> <broad_moa>
{"retinoid receptor agonist","retinoid receptor ligand"}

> <synonyms>
{"9,13-Di-cis-retinoic acid","9,13Dicisretinoic acid","9-cis,13-cis-Retinoic acid","9cis,13cisRetinoic acid","9,13-cis-retinoate","9,13cisretinoate","9,13-di-cis-RA","9,13dicisRA",5352-74-9,5352749,"9
,13-Retinoic acid","9,13Retinoic acid",MFCD00079542,dcVA,"9,13-cis-retinoic acid","9,13cisretinoic acid","9-cis,13-cis-retinoate","9cis,13cisretinoate","9,13-cis-vitamin-A-acid","9,13cisvitaminAacid",
SCHEMBL445176,9,13-ci,13ci,S1379,Isotretinoin}

> <pdid>
PD001430

> <targets>
{Hydroxylase,Autophagy,Endogenous Metabolite,RAR/RXR}

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

> <pubchem_cids>
{6419708}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 26 29  0  0  1  0            999 V2000
    2.5981    0.0000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2990   -3.7500    0.0000 C   0  0
    2.5981   -3.0000    0.0000 C   0  0
    3.8971   -3.7500    0.0000 C   0  0
    4.2297   -5.2071    0.0000 C   0  0
    5.7224   -5.3544    0.0000 C   0  0
    6.3238   -3.9802    0.0000 C   0  0  2  0  0  0
    6.6067   -3.0210    0.0000 O   0  0
    7.3153   -5.0895    0.0000 C   0  0
    8.7787   -4.7600    0.0000 O   0  0
    6.8692   -6.5225    0.0000 C   0  0
    7.8858   -7.6254    0.0000 O   0  0
    5.1962   -3.0000    0.0000 C   0  0  2  0  0  0
    6.1061   -2.5853    0.0000 C   0  0
    5.1962   -1.5000    0.0000 C   0  0
    3.8971   -0.7500    0.0000 C   0  0  2  0  0  0
    3.8971    0.7500    0.0000 O   0  0
    2.5981   -1.5000    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  2  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 15 21  1  0
 21 12  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  1
 24 26  1  0
 26  2  1  0
 26 11  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23910

> <plate>
PLATE 006

> <well>
G3

> <supplier_cmpd_name>
Hydrocortisone

> <ctcr_id>
4963

> <supplier_cmpd_id>
T1614

> <smiles>
C[C@]12CCC(=O)C=C1CCC3C4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)C23

> <pd_targets>
{SHBG,HIF1A,HSD17B10,CHRM1,NR3C2,NR3C1,SERPINA6,ARHGAP35,NFKB1,MAPT,CYP3A4,ANXA1}

> <pathway_gtopdb>
{"Secreted protein",Enzyme,"Transcription factor","Membrane receptor","Other cytosolic protein","Ion channel",Protease,Oxidoreductase,"Family A G protein-coupled receptor","Nuclear receptor","Cytochro
me P450","Other ion channel","Cysteine protease","Small molecule receptor (family A GPCR)","Nuclear hormone receptor subfamily 3","Cytochrome P450 family 3",Annexin,"Cysteine protease CA clan","Monoam
ine receptor","Nuclear hormone receptor subfamily 3 group C","Cytochrome P450 family 3A","Cysteine protease C1A family","Acetylcholine receptor","Nuclear hormone receptor subfamily 3 group C member 2"
,"Nuclear hormone receptor subfamily 3 group C member 1","Cytochrome P450 3A4"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Nuclear hormone receptors","Cytochrome P450","Acetylcholine receptors (muscarinic)","Steroid hormone receptors","CYP3 family","3C. 3-Ketosteroid recep
tors"}

> <pathway_reactome>
{"Cellular responses to external stimuli",Metabolism,"Signal Transduction","Metabolism of proteins","Gene expression (Transcription)","Developmental Biology","Immune System","Neuronal System","Cellula
r responses to stress","Metabolism of amino acids and derivatives","Signaling by GPCR","Post-translational protein modification","RNA Polymerase II Transcription","Metabolism of lipids","Nervous syste
m development","Cytokine Signaling in Immune system","Transmission across Chemical Synapses","Cellular response to hypoxia","Branched-chain amino acid catabolism","GPCR ligand binding",SUMOylation,"Ge
neric Transcription Pathway","Metabolism of steroids","Axon guidance","Signaling by Interleukins","Neurotransmitter receptors and postsynaptic signal transmission","Biosynthesis of specialized proreso
lving mediators (SPMs)","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Class A/1 (Rhodopsin-like receptors)","SUMO E3 ligases SUMOylate target proteins","FOXO-mediated tra
nscription","Metabolism of steroid hormones","Semaphorin interactions","Interleukin-1 family signaling","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DHA-derived SPMs","Amine
 ligand-binding receptors","SUMOylation of intracellular receptors","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Glucocorticoid biosynthesis","Sema4D in semaphorin
 signaling","Interleukin-1 signaling","Post NMDA receptor activation events","Biosynthesis of maresins","Peptide ligand-binding receptors","Muscarinic acetylcholine receptors","Sema4D mediated inhibit
ion of cell attachment and migration","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-like SPMs","Formyl peptide receptors bind formyl p
eptides and many other ligands"}

> <broad_targets>
{ANXA1,NOS2,NR3C1,NR3C2}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{SR-05000001538,SR05000001538,Spectrum_001283,Spectrum001283,Spectrum-001283,"Spectrum 001283",Spectrum2_000312,Spectrum2000312,Spectrum2-000312,"Spectrum2 000312",Spectrum3_001244,Spectrum3001244,Spe
ctrum3-001244,"Spectrum3 001244",Spectrum4_001812,Spectrum4001812,Spectrum4-001812,"Spectrum4 001812",Spectrum5_000543,Spectrum5000543,Spectrum5-000543,"Spectrum5 000543",BSPBio_002748,BSPBio002748,BS
PBio-002748,"BSPBio 002748",KBioGR_002448,KBioGR002448,KBioGR-002448,"KBioGR 002448",KBioSS_001763,KBioSS001763,KBioSS-001763,"KBioSS 001763",SPECTRUM300024,DivK1c_000472,DivK1c000472,DivK1c-000472,"D
ivK1c 000472",SPBio_000304,SPBio000304,SPBio-000304,"SPBio 000304",SCHEMBL1688689,HMS501H14,KBio1_000472,KBio1000472,KBio1-000472,"KBio1 000472",KBio2_001763,KBio2001763,KBio2-001763,"KBio2 001763",KB
io2_,KBio2,KBio2-,300024,HYDROCORTISONE}

> <pdid>
PD002049

> <targets>
{Endogenous Metabolite,Glucocorticoid Receptor}

> <classes>
{glucocorticoid,antiinflammatory,GPCR/G Protein,Metabolic Enzyme/Protease}

> <pubchem_cids>
{5320346}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 21 21  0  0  1  0            999 V2000
    3.9026    0.7438    0.0000 C   0  0
    3.8990   -0.7562    0.0000 C   0  0
    5.1965   -1.5088    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2623    2.2495    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0031   -3.0008    0.0000 C   0  0
   -1.2946   -3.7531    0.0000 O   0  0
    1.3039   -3.7494    0.0000 C   0  0  2  0  0  0
    2.6016   -2.9971    0.0000 O   0  0
    1.3070   -5.2502    0.0000 C   0  0
    2.6071   -5.9984    0.0000 O   0  0
   -2.5625   -0.0216    0.0000 C   0  0
   -3.8615    0.7286    0.0000 O   0  0
   -2.5631   -1.5216    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  1  0
 12  5  1  0
 12 13  1  1
 13 14  1  0
 13 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
  9 19  1  0
 19 20  1  0
 19 21  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23911

> <plate>
PLATE 006

> <well>
G4

> <supplier_cmpd_name>
N-Acetylneuraminic acid

> <ctcr_id>
3090

> <supplier_cmpd_id>
T1638

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

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{CES1,SELE,SELP}

> <broad_moa>
{}

> <synonyms>
{"ACETYLNEURAMIC ACI",Spectrum_000450,Spectrum000450,Spectrum-000450,"Spectrum 000450",Spectrum2_000559,Spectrum2000559,Spectrum2-000559,"Spectrum2 000559",Spectrum4_000432,Spectrum4000432,Spectrum4-0
00432,"Spectrum4 000432",Spectrum5_001326,Spectrum5001326,Spectrum5-001326,"Spectrum5 001326",KBioGR_000784,KBioGR000784,KBioGR-000784,"KBioGR 000784",KBioSS_000930,KBioSS000930,KBioSS-000930,"KBioSS 
000930",DivK1c_000620,DivK1c000620,DivK1c-000620,"DivK1c 000620",SPECTRUM2300147,SPBio_000637,SPBio000637,SPBio-000637,"SPBio 000637",HMS501O22,KBio1_000620,KBio1000620,KBio1-000620,"KBio1 000620",KBi
o2_000930,KBio2000930,KBio2-000930,"KBio2 000930",KBio2_003498,KBio2003498,KBio2-003498,"KBio2 003498",KBio2_006066,KBio2006066,KBio2-006066,"KBio2 006066",NINDS_000620,NINDS000620,NINDS-000620,"NINDS
 000620",131-48-6,131486,CCG-39590,CCG39590,T1638,2300147,"N-Acetylneuraminic acid","N-ACETYLNEURAMIC ACID"}

> <pdid>
PD000078

> <targets>
{}

> <classes>
{immunomodulator,adjuvant}

> <pubchem_cids>
{5702294}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 40 41  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.6003    1.4978    0.0000 C   0  0
    3.8990    0.7455    0.0000 C   0  0
    5.2003    1.4932    0.0000 C   0  0
    5.2029    2.9932    0.0000 C   0  0
    6.4990    0.7410    0.0000 C   0  0
    7.8003    1.4887    0.0000 C   0  0
    9.0990    0.7365    0.0000 C   0  0
   10.4003    1.4842    0.0000 C   0  0
   10.4029    2.9842    0.0000 C   0  0
   11.6989    0.7320    0.0000 C   0  0
   13.0002    1.4797    0.0000 C   0  0
   14.2989    0.7275    0.0000 C   0  0
   15.6002    1.4752    0.0000 C   0  0
   16.8989    0.7229    0.0000 C   0  0
   16.8963   -0.7770    0.0000 C   0  0
   18.2002    1.4707    0.0000 C   0  0
   19.4989    0.7184    0.0000 C   0  0
   20.8002    1.4662    0.0000 C   0  0
   22.0989    0.7139    0.0000 C   0  0
   22.0962   -0.7861    0.0000 C   0  0
   23.4001    1.4617    0.0000 C   0  0
   24.6988    0.7094    0.0000 C   0  0
   26.0001    1.4572    0.0000 C   0  0
   26.0002    2.9572    0.0000 C   0  0
   24.7012    3.7073    0.0000 C   0  0
   27.2993    3.7072    0.0000 C   0  0
   28.5983    2.9572    0.0000 C   0  0
   28.5983    1.4572    0.0000 C   0  0
   27.2992    0.7072    0.0000 C   0  0
   25.9828   -0.0119    0.0000 C   0  0
   28.6155   -0.0121    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    1.3164    2.2191    0.0000 C   0  0
   -1.3163    2.2193    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 26  1  0
 32 33  1  0
 32 34  1  0
  3 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
 38 39  1  0
 39 40  1  0
 40  2  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23912

> <plate>
PLATE 006

> <well>
G5

> <supplier_cmpd_name>
Beta-Carotene

> <ctcr_id>
3606

> <supplier_cmpd_id>
T1633

> <smiles>
CC1=C(\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)CCCC2(C)C)C(C)(C)CCC1

> <pd_targets>
{ALDH1A1,LMNA,SLCO1B3,SLCO1B1}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein",Transporter,Oxidoreductase,"Electrochemical transporter","SLC superfamily of solute carriers","SLC21/SLCO family of organic anion transporting polypeptides"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLCO family of organic anion transporting polypeptides"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Biological oxidations",Mitotic,"Metabolism of lipids","Phase I - Functionalization of compounds","M Phase","Metabolism of steroids","Ethanol oxidation","Mitotic Metaphase and
 Anaphase","Bile acid and bile salt metabolism","Mitotic Anaphase","Recycling of bile acids and salts","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{AB00051925_07,AB0005192507,AB00051925-07,"AB00051925 07",beta-carotene,betacarotene,7235-40-7,7235407,"beta Carotene","beta,beta-Carotene","beta,betaCarotene",Betacarotene,"Provitamin A",Solatene,Car
otaben,Provatene,all-trans-beta-Carotene,alltransbetaCarotene,Serlabo,"Natural Yellow 26",Karotin,KPMK,beta-Karotin,betaKarotin,.beta.-Carotene,.beta.Carotene,"C.I. Food Oran",T1633,1500143,Beta-Carot
ene,beta-CAROTENE}

> <pdid>
PD002456

> <targets>
{}

> <classes>
{"provitamin A"}

> <pubchem_cids>
{5280489}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
 11  4  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23913

> <plate>
PLATE 006

> <well>
G6

> <supplier_cmpd_name>
Dopamine hydrochloride

> <ctcr_id>
5628

> <supplier_cmpd_id>
T1644

> <smiles>
NCCc1ccc(O)c(O)c1

> <pd_targets>
{OPRD1,OPRK1,OPRM1,DRD2,DRD3,ADRA2A,ADRA2B,ADRA2C,DRD1,DRD4,DRD5,ADRA1A,ADRA1B,ADRA1D,HSD17B10,MAPT,THPO,HTR7,SLC6A4,HTR5B,TAAR1,ADRB1,ADRB2,ARPP19,ALDH1A1,RECQL,TDP1,SLC6A3,ADORA2B,KDM4E,HIF1A,FFP,HT
R1A,SLC6A2,MAPK1,TP53,ADCY1,ADCY2,ADCY3,ADCY4,ADCY5,ADCY6,ADCY8,HTR5A,ALD,APEX1,LMNA,BLM,GAA,TGR,PMP22,GFER,MTNR1A,MTOR,MTNR1B,SLC22A3,ALOX5}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Other cytosolic protein","Unclassified protein",Transporter,"Epigenetic regulator","Transcription factor","Other nuclear protein","Family A G protein-coupled receptor",Oxi
doreductase,"Electrochemical transporter",Hydrolase,Eraser,Transferase,Kinase,Lyase,"Peptide receptor (family A GPCR)","Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers","L
ysine demethylase","Protein Kinase","Short peptide receptor (family A GPCR)","Monoamine receptor","SLC06 neurotransmitter transporter family","Nucleotide-like receptor (family A GPCR)","Jumonji domain
-containing","CMGC protein kinase group","Monoamine-derivative receptor (family A GPCR)","Atypical protein kinase group","SLC22 family of organic cation and anion transporters","Opioid receptor","Dopa
mine receptor","Adrenergic receptor","Serotonin receptor","Trace amine receptor","Adenosine receptor","CMGC protein kinase MAPK family","Melatonin receptor","Atypical protein kinase PIKK family","CMGC
 protein kinase ERK1","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Receptors,Transporters,Enzymes,"G protein-coupled receptors","SLC superfamily of solute carriers","Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","3.2.1.- Glycosidases","Dopamine receptors","5-H
ydroxytryptamine receptors","SLC6 neurotransmitter transporter family","Trace amine receptor",Adrenoceptors,"Adenosine receptors","1.14.11.- Histone demethylases","CMGC: Containing CDK",MAPK,GSK3,"CLK
 families","Melatonin receptors",Atypical,"SLC22 family of organic cation and anion transporters","Monoamine transporter subfamily","Mitogen-activated protein kinases (MAP kinases)","Phosphatidyl inos
itol 3' kinase-related kinases (PIKK) family","Organic cation transporters (OCT)","ERK subfamily","FRAP subfamily","Eicosanoid turnover",Lipoxygenases}

> <pathway_reactome>
{"Signal Transduction",Disease,Metabolism,"Neuronal System",Hemostasis,"DNA Repair","Cellular responses to external stimuli","Immune System","Cell Cycle","Developmental Biology","Protein localization"
,"Gene expression (Transcription)","Transport of small molecules","Signaling by GPCR","Infectious disease","Metabolism of amino acids and derivatives","Transmission across Chemical Synapses","Platelet
 activation","signaling and aggregation","Biological oxidations","DNA Double-Strand Break Repair","Disorders of transmembrane transporters","Cellular responses to stress","Innate Immune System","Cell 
Cycle Checkpoints","Base Excision Repair",Mitotic,"Diseases of metabolism","Nervous system development","Mitochondrial protein import","RNA Polymerase II Transcription","SLC-mediated transmembrane tra
nsport","GPCR ligand binding","Leishmania infection","Branched-chain amino acid catabolism","Neurotransmitter receptors and postsynaptic signal transmission","Platelet Aggregation (Plug Formation)","N
eurotransmitter clearance","Phase I - Functionalization of compounds","Nonhomologous End-Joining (NHEJ)","SLC transporter disorders","Cellular response to hypoxia","Toll-like Receptor Cascades","G1/S 
DNA Damage Checkpoints","Resolution of Abasic Sites (AP sites)","M Phase","Homology Directed Repair","Diseases of carbohydrate metabolism","EGR2 and SOX10-mediated initiation of Schwann cell myelinati
on","GPCR downstream signalling","Generic Transcription Pathway","Transport of bile salts and organic acids","metal ions and amine compounds","Class A/1 (Rhodopsin-like receptors)","Leishmania parasit
e growth and survival","Activation of NMDA receptors and postsynaptic events","Serotonin clearance from the synaptic cleft","Ethanol oxidation","Defective SLC6A3 causes Parkinsonism-dystonia infantile
 (PKDYS)","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Defective SLC6A2 causes orthostatic intolerance (OI)","Toll Like Receptor 5 (TLR5) Cascade","p53-Dependent G1/S DN
A damage checkpoint","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Mitotic Metaphase and Anaphase","HDR through Homologous Recombination (HRR) or Single Strand Anneal
ing (SSA)","Glycogen storage diseases","G alpha (i) signalling events","Transcriptional Regulation by TP53","Organic cation/anion/zwitterion transport","Amine ligand-binding receptors","Anti-inflammat
ory response favouring Leishmania parasite infection","Post NMDA receptor activation events","MyD88 cascade initiated on plasma membrane","p53-Dependent G1 DNA Damage Response","PCNA-Dependent Long Pa
tch Base Excision Repair","Mitotic Anaphase","HDR through Homologous Recombination (HRR)","Glycogen storage disease type II (GAA)","Regulation of TP53 Activity","Organic cation transport","Dopamine re
ceptors","ADORA2B mediated anti-inflammatory cytokines production","Activation of AMPK downstream of NMDARs",Adrenoceptors,"Serotonin receptors","MAP kinase activation","Stabilization of p53","Nuclear
 Envelope (NE) Reassembly","Homologous DNA Pairing and Strand Exchange","Regulation of TP53 Expression and Degradation","MAPK targets/ Nuclear events mediated by MAP kinases","Autodegradation of the E
3 ubiquitin ligase COP1","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange","Regulation of TP53 Degradation","ERK/MAPK targets","ERKs a
re inactivated","Metabolism of lipids","Biosynthesis of specialized proresolving mediators (SPMs)","Biosynthesis of DPA-derived SPMs","Biosynthesis of DPAn-3 SPMs","Biosynthesis of DPAn-3-derived 13-s
eries resolvins"}

> <broad_targets>
{DBH,DRD1,DRD2,DRD3,DRD4,DRD5,HTR1A,HTR7,SLC6A2,SLC6A3,SLC6A4}

> <broad_moa>
{"dopamine receptor agonist"}

> <synonyms>
{HYDROXYTYRAMIN,dopamine,"4-(2-Aminoethyl)benzene-1,2-diol","4(2Aminoethyl)benzene1,2diol",3-Hydroxytyramine,3Hydroxytyramine,51-61-6,51616,Dopamin,Hydroxytyramin,Oxytyramine,"3,4-dihydroxyphenethylam
ine","3,4dihydroxyphenethylamine",intropin,Dophamine,"2-(3,4-dihydroxyphenyl)ethylamine","2(3,4dihydroxyphenyl)ethylamine",4-(2-Aminoethyl)catechol,4(2Aminoethyl)catechol,hydroxytyramine,Dopami,T1644,
T3412,1505155,"Dopamine hydrochloride","3,4-Dihydroxyphenylethanol",3-HYDROXYTYRAMINE}

> <pdid>
PD000596

> <targets>
{}

> <classes>
{dopaminergic}

> <pubchem_cids>
{681}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 23 24  0  0  1  0            999 V2000
    1.2948   -3.7516    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 I   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -7.7884   -1.5181    0.0000 O   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -5.1851   -3.0091    0.0000 I   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 I   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    3.8912   -5.2570    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17 10  1  0
  8 18  1  0
 18 19  1  0
 18 20  2  0
 20  4  1  0
  2 21  1  0
 21 22  1  0
 21 23  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23914

> <plate>
PLATE 006

> <well>
G7

> <supplier_cmpd_name>
Lyothyronine

> <ctcr_id>
1088

> <supplier_cmpd_id>
T1653

> <smiles>
N[C@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O

> <pd_targets>
{THRA,CYP2D6,GRIN1,GRIN2A,GRIN2B,GRIN2C,GRIN2D,GRIN3A,GRIN3B,TSHR,THRB,LMNA,LEF,HIF1A,USP2,TGR,ALDH1A1,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,G
ABRP,GABRQ,NPSR1,ABCB11,PCNA,KMT2A,MEN1,MAPT,ALOX12,POLB,BLM,MCL1,RORC,HPGD,L3MBTL1,AMPC,SLCO1A4,SLCO1C1,ADORA1,HSD17B10}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Ion channel","Membrane receptor","Other nuclear protein",Transporter,"Epigenetic regulator","Other cytosolic protein","Nuclear receptor","Cytochrome P450","Ligand-gated
 ion channel","Family A G protein-coupled receptor",Protease,Oxidoreductase,"Primary active transporter",Reader,Hydrolase,"Electrochemical transporter","Nuclear hormone receptor subfamily 1","Cytochro
me P450 family 2","Ionotropic glutamate receptor","Peptide receptor (family A GPCR)","Metallo protease","Cysteine protease","GABA-A receptor","ATP-binding cassette",Bromodomain,"Methyl-lysine/arginine
 binding protein","SLC superfamily of solute carriers","Small molecule receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group A","Cytochrome P450 family 2D","NMDA receptor","Glycohormon
e receptor","Metallo protease MAE clan","Cysteine protease CA clan","Short peptide receptor (family A GPCR)","ABCB subfamily","Nuclear hormone receptor subfamily 1 group F","MBT domain","SLC21/SLCO fa
mily of organic anion transporting polypeptides","Nucleotide-like receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group A member 1","Cytochrome P450 2D6","Nuclear hormone receptor subf
amily 1 group A member 2","Metallo protease M34 family","Cysteine protease C19 family","Cysteine protease C1A family","Neuropeptide receptor","Nuclear hormone receptor subfamily 1 group F member 3","A
denosine receptor"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Other protein targets","Nuclear hormone receptors","Cytochrome P450","G protein-coupled receptors","Peptidases and proteinases","ATP-binding cassette transporter famil
y","Eicosanoid turnover","B-cell lymphoma 2 (Bcl-2) protein family","SLC superfamily of solute carriers","1A. Thyroid hormone receptors","CYP2 family: drug metabolising subset","Glycoprotein hormone r
eceptors","CA: Cysteine (C) Peptidases","Neuropeptide S receptor","ABCB subfamily",Lipoxygenases,"1F. Retinoic acid-related orphans","Prostaglandin synthases","SLCO family of organic anion transportin
g polypeptides","Adenosine receptors","C19: Ubiquitin-specific protease"}

> <pathway_reactome>
{"Metabolism of proteins",Metabolism,Disease,"Cell Cycle","Cellular responses to external stimuli","Gene expression (Transcription)","Neuronal System","DNA Repair","Immune System","Transport of small 
molecules","Signal Transduction","Post-translational protein modification","Biological oxidations","Infectious disease",Mitotic,"Cellular responses to stress","RNA Polymerase II Transcription","Metabo
lism of lipids","Chromosome Maintenance","Transmission across Chemical Synapses","Base Excision Repair","DNA Double-Strand Break Repair","Cytokine Signaling in Immune system","SLC-mediated transmembra
ne transport","Signaling by GPCR",SUMOylation,"Phase I - Functionalization of compounds","Leishmania infection","M Phase","Uptake and actions of bacterial toxins","Cellular response to hypoxia","Gener
ic Transcription Pathway","Metabolism of steroids","Telomere Maintenance","Neurotransmitter receptors and postsynaptic signal transmission","Biosynthesis of specialized proresolving mediators (SPMs)",
"Resolution of Abasic Sites (AP sites)","Homology Directed Repair","Signaling by Interleukins","Transport of vitamins",nucleosides,"and related molecules","GPCR ligand binding","SUMO E3 ligases SUMOyl
ate target proteins","Cytochrome P450 - arranged by substrate type","Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","Uptake and function of anthrax toxins","Oxygen-dependent
 proline hydroxylation of Hypoxia-inducible Factor Alpha","Transcriptional Regulation by TP53","Ethanol oxidation","Bile acid and bile salt metabolism","Extension of Telomeres","Activation of NMDA rec
eptors and postsynaptic events","Biosynthesis of DPA-derived SPMs","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","HDR through Homologous Recombination (HRR) or Single 
Strand Annealing (SSA)","Interleukin-4 and Interleukin-13 signaling","Transcriptional regulation by RUNX3","Biosynthesis of DHA-derived SPMs","Transport of organic anions","Class A/1 (Rhodopsin-like r
eceptors)","SUMOylation of intracellular receptors",Xenobiotics,"Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","Regulation of TP53 Activity","Synthesis of bile
 acids and bile salts","Telomere C-strand (Lagging Strand) Synthesis","Post NMDA receptor activation events","Biosynthesis of DPAn-3 SPMs","PCNA-Dependent Long Patch Base Excision Repair","HDR through
 Homologous Recombination (HRR)","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of D-series resolvins","Nucleotide-like (purinergic) receptors","CYP2E1 reactions","ADORA2B mediated
 anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Regulation of TP53 Expression and Degradation","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Proc
essive synthesis on the C-strand of the telomere","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived maresins","Homologous DNA Pairing and Strand Exchange","Regulation of TP53 A
ctivity through Methylation","Adenosine P1 receptors","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation","Removal of the Flap Intermediate from the C-strand","Presynapt
ic phase of homologous DNA pairing and strand exchange","Metabolism of amino acids and derivatives","Branched-chain amino acid catabolism"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{Detrothyronine,"3,5,3'-Triiodo-D-thyronine","3,5,3'TriiodoDthyronine",DT-3,DT3,CHEMBL557,UNII-46XII7C16X,UNII46XII7C16X,46XII7C16X,"(2R)-2-amino-3-(4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl)propan
oic acid","(2R)2amino3(4(4hydroxy3iodophenoxy)3,5diiodophenyl)propanoic acid",Detrothyronin,(+)-Triiodothyronine,(+)Triiodothyronine,5714-08-9,5714089,Dextro-3:5:3'-triiodothyronine,Dextro3:5:3'triiod
othyronine,De,T1653,1500778,Lyothyronine,LIOTHYRONINE}

> <pdid>
PD001582

> <targets>
{}

> <classes>
{"thyroid hormone blocker"}

> <pubchem_cids>
{71212}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 30 31  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   11.3033   -1.5000    0.0000 C   0  0
   10.0042   -0.7500    0.0000 N   0  0
   10.0042    0.7500    0.0000 C   0  0
   11.3033    1.5000    0.0000 O   0  0
    8.7052    1.5000    0.0000 N   0  0
    8.7052    3.0000    0.0000 C   0  0
    7.4061    0.7500    0.0000 C   0  0
    5.9804    1.2135    0.0000 N   0  0
    5.0987    0.0000    0.0000 C   0  0
    5.9804   -1.2135    0.0000 N   0  0
    7.4062   -0.7500    0.0000 C   0  0
    8.7052   -1.5000    0.0000 C   0  0
    8.7052   -3.0000    0.0000 O   0  0
   13.8046   -0.3746    0.0000 N   0  0
   15.1039    0.3750    0.0000 C   0  0
   16.4039   -0.3750    0.0000 C   0  0
   17.7032    0.3746    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11  7  2  0
 11 12  1  0
 12  2  1  0
 12 13  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 20  2  0
 24 25  1  0
 25 15  1  0
 25 26  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23915

> <plate>
PLATE 006

> <well>
G8

> <supplier_cmpd_name>
Aminophylline

> <ctcr_id>
4712

> <supplier_cmpd_id>
T1681

> <smiles>
CN1C(=O)N(C)c2nc[nH]c2C1=O.CN3C(=O)N(C)c4nc[nH]c4C3=O.NCCN

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{ADORA1,ADORA2A,ADORA2B,ADORA3,HDAC2,PDE3A,PDE3B,PDE4A,PDE4B,PDE4C,PDE4D,PDE5A}

> <broad_moa>
{"adenosine receptor antagonist"}

> <synonyms>
{RESTW82,aminophylline,317-34-0,317340,Aminophyllin,Phyllocontin,Theophyllamine,Aminodur,Cardophyllin,Somophyllin,Truphylline,"Theophylline ethylenediamine",Aminocardol,Cardiofilina,Cardophylin,Diaphy
lline,Diuxanthine,Ethophylline,Eurphyllin,Genophyllin,Inophy,T1681,Prestw-820,Aminophylline}

> <pdid>
PD001734

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{9433}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.1904   -2.6376    0.0000 C   0  0
   -4.6588   -2.9478    0.0000 C   0  0
   -5.1253   -4.3743    0.0000 N   0  0
   -6.5937   -4.6845    0.0000 C   0  0
   -7.5957   -3.5683    0.0000 C   0  0
   -7.0599   -6.1103    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  9 16  1  0
 16  6  1  0
 16 17  2  0
 17  3  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23916

> <plate>
PLATE 006

> <well>
G9

> <supplier_cmpd_name>
Melatonine

> <ctcr_id>
1534

> <supplier_cmpd_id>
T1659

> <smiles>
COc1ccc2[nH]cc(CCNC(C)=O)c2c1

> <pd_targets>
{MTNR1A,MTNR1B,NQO2,HSD17B10,ALDH1A1,CYP1B1,HTR5B,HTR2B,MPO,BLM,HPGD,CYP2D6,CYP1A2,CYP3A4,CHRM1,KMT2A,MEN1,CYP1A1,KDM4E,HTR5A,HTR7,RAB9A,PMP22,HRH3,ESR1,RORB,EPX}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Epigenetic regulator","Unclassified protein","Transcription factor","Family A G protein-coupled receptor",Oxidoreductase,"Cytochrome P450",Reader,Eraser,Hydrolase,"Nuclear
 receptor","Small molecule receptor (family A GPCR)","Cytochrome P450 family 1","Cytochrome P450 family 2","Cytochrome P450 family 3",Bromodomain,"Lysine demethylase","Nuclear hormone receptor subfami
ly 3","Nuclear hormone receptor subfamily 1","Monoamine-derivative receptor (family A GPCR)","Cytochrome P450 family 1B","Monoamine receptor","Cytochrome P450 family 2D","Cytochrome P450 family 1A","C
ytochrome P450 family 3A","Jumonji domain-containing","Nuclear hormone receptor subfamily 3 group A","Nuclear hormone receptor subfamily 1 group F","Melatonin receptor","Cytochrome P450 1B1","Serotoni
n receptor","Cytochrome P450 2D6","Cytochrome P450 1A1","Cytochrome P450 3A4","Acetylcholine receptor","Histamine receptor","Nuclear hormone receptor subfamily 3 group A member 1"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Catalytic receptors","Cytochrome P450","1.-.-.- Oxidoreductases","Eicosanoid turnover","Chromatin modifying enzymes","Nuclear hormone receptors","Mela
tonin receptors","Receptor guanylyl cyclase (RGC) family","CYP1 family","5-Hydroxytryptamine receptors","Prostaglandin synthases","CYP2 family: drug metabolising subset","CYP3 family","Acetylcholine r
eceptors (muscarinic)","1.14.11.- Histone demethylases","Histamine receptors","Steroid hormone receptors","1F. Retinoic acid-related orphans","Nitric oxide (NO)-sensitive (soluble) guanylyl cyclase","
3A. Estrogen receptors"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Immune System","DNA Repair",Disease,"Developmental Biology","Gene expression (Transcription)","Signaling by GPCR","Biological oxidations","Metabolism of amino acids 
and derivatives","Innate Immune System","DNA Double-Strand Break Repair","Metabolism of lipids","Infectious disease","Signaling by Rho GTPases","Nervous system development","RNA Polymerase II Transcri
ption","GPCR downstream signalling","Phase I - Functionalization of compounds","Branched-chain amino acid catabolism","GPCR ligand binding","ROS and RNS production in phagocytes","Homology Directed Re
pair","Biosynthesis of specialized proresolving mediators (SPMs)","Leishmania infection","Rho GTPase cycle","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Generic Transcription Path
way","Neutrophil degranulation","G alpha (i) signalling events","Ethanol oxidation","Cytochrome P450 - arranged by substrate type","Class A/1 (Rhodopsin-like receptors)","Events associated with phagoc
ytolytic activity of PMN cells","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival","RHOBTB GTPas
e Cycle","Transcriptional regulation by RUNX1","Nuclear Receptor transcription pathway","Endogenous sterols","Amine ligand-binding receptors","HDR through Homologous Recombination (HRR)","Biosynthesis
 of D-series resolvins",Xenobiotics,"Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infection","RHOBTB3 ATPase cycle","RUNX1 regulates estrogen receptor mediated t
ranscription","Serotonin receptors","Homologous DNA Pairing and Strand Exchange","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of maresin-like SPM
s","Muscarinic acetylcholine receptors","ADORA2B mediated anti-inflammatory cytokines production","Histamine receptors","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{ASMT,CALM1,CALR,EPX,ESR1,HTR2B,MPO,MTNR1A,MTNR1B,NQO2,RORB}

> <broad_moa>
{"melatonin receptor agonist","nitric oxide synthase inhibitor"}

> <synonyms>
{Melatonin,73-31-4,73314,Melatonine,N-Acetyl-5-methoxytryptamine,NAcetyl5methoxytryptamine,Circadin,5-Methoxy-N-acetyltryptamine,5MethoxyNacetyltryptamine,N-(2-(5-Methoxy-1H-indol-3-yl)ethyl)acetamide
,N(2(5Methoxy1Hindol3yl)ethyl)acetamide,Melatol,Melovine,"Acetamide, N-(2-(5-methoxy-1H-indol-3-yl)ethyl)-","Acetamide, N(2(5methoxy1Hindol3yl)ethyl)",N-(2-(5-methoxyindol-3-yl)ethyl)ace,N(2(5methoxyi
ndol3yl)ethyl)ace,T1659,1500690,Prestw-458,MELATONIN}

> <pdid>
PD001629

> <targets>
{Apoptosis,Autophagy,Endogenous Metabolite,Melatonin Receptor,Mitophagy}

> <classes>
{sleep induction,modifies circadian rhythm,Apoptosis,Autophagy,GPCR/G Protein,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{896}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 35 39  0  0  1  0            999 V2000
    2.6018   -5.9994    0.0000 C   0  0
    3.9008   -5.2492    0.0000 O   0  0
    3.9014   -3.7484    0.0000 C   0  0
    2.6012   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.8967   -0.7484    0.0000 C   0  0
    5.1969   -1.4963    0.0000 C   0  0
    5.1993   -2.9963    0.0000 C   0  0
    6.4995   -3.7442    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3032   -3.7490    0.0000 O   0  0
   -1.2991    5.2507    0.0000 C   0  0  1  0  0  0
   -2.5993    5.9988    0.0000 O   0  0
   -2.6017    7.4988    0.0000 C   0  0
   -3.9019    8.2467    0.0000 C   0  0
   -3.9043    9.7467    0.0000 C   0  0
   -5.2045   10.4947    0.0000 O   0  0
   -2.6065   10.4988    0.0000 C   0  0
   -1.3062    9.7509    0.0000 C   0  0
   -0.0084   10.5029    0.0000 O   0  0
   -1.3039    8.2509    0.0000 C   0  0
   -0.0036    7.5029    0.0000 C   0  0
    1.2942    8.2550    0.0000 O   0  0
   -0.0012    6.0029    0.0000 C   0  0  2  0  0  0
    1.2990    5.2550    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
 10  5  1  6
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 18 19  1  0
 19 10  1  0
 19 20  1  1
 20 21  1  0
 22 14  1  1
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 24  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 22  1  0
 34 35  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23917

> <plate>
PLATE 006

> <well>
G10

> <supplier_cmpd_name>
Silibinin

> <ctcr_id>
2360

> <supplier_cmpd_id>
T1660

> <smiles>
COc1cc(ccc1O)[C@H]2Oc3cc(ccc3O[C@@H]2CO)[C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O

> <pd_targets>
{CYP2C9,SLC2A4,HIF1A,F2,CA4,LMNA,CA2,CA9,CA12,HSD17B10,MAPT,ALDH1A1,ALOX15,CYP3A4,ABCB1A,CA15,CA3,TSHR,HPGD,GAA,CA6,CA7,LEF,XDH,CA5A,CA5B,PLAU,PRSS1,PRSS2,PRSS3,CA1,CA13,CA14,SLCO1B3,SLCO1B1,SLCO2B1,P
PO2}

> <pathway_gtopdb>
{Enzyme,Transporter,"Transcription factor","Other nuclear protein","Other cytosolic protein","Membrane receptor","Cytochrome P450","Electrochemical transporter",Protease,Lyase,Oxidoreductase,"Primary 
active transporter","Family A G protein-coupled receptor",Hydrolase,"Cytochrome P450 family 2","SLC superfamily of solute carriers","Serine protease","Cysteine protease","Cytochrome P450 family 3","AT
P-binding cassette","Peptide receptor (family A GPCR)","Metallo protease","Cytochrome P450 family 2C","SLC02 family of hexose and sugar alcohol transporters","Serine protease PA clan","Cysteine protea
se CA clan","Cytochrome P450 family 3A","ABCB subfamily","Glycohormone receptor","Metallo protease MAE clan","SLC21/SLCO family of organic anion transporting polypeptides","Cytochrome P450 2C9","Serin
e protease S1A subfamily","Cysteine protease C1A family","Cytochrome P450 3A4","Metallo protease M34 family"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Cytochrome P450","SLC superfamily of solute carriers","Peptidases and proteinases","Carbonic anhydrases","Eicosanoid turnover","ATP-binding cassette transporter family
","G protein-coupled receptors","3.2.1.- Glycosidases","1.-.-.- Oxidoreductases","CYP2 family: drug metabolising subset","SLC2 family of hexose and sugar alcohol transporters","PA: Serine (S) Peptidas
es",Lipoxygenases,"CYP3 family","ABCB subfamily","Glycoprotein hormone receptors","Prostaglandin synthases","SLCO family of organic anion transporting polypeptides","Class I transporters","S1: Chymotr
ypsin"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Cellular responses to external stimuli",Disease,"Cell Cycle","Neuronal System","Immune System","Biological oxidations","SLC-mediated transmembrane transport
","Cellular responses to stress","Diseases of hemostasis","O2/CO2 exchange in erythrocytes",Mitotic,"Reversible hydration of carbon dioxide","Metabolism of amino acids and derivatives","Transmission a
cross Chemical Synapses","Metabolism of lipids","Infectious disease","Diseases of metabolism","Metabolism of nucleotides","Innate Immune System","Cytokine Signaling in Immune system","Phase I - Functi
onalization of compounds","Cellular hexose transport","Cellular response to hypoxia","Defects of contact activation system (CAS) and kallikrein/kinin system (KKS)","Erythrocytes take up carbon dioxide
 and release oxygen","M Phase","Branched-chain amino acid catabolism","Neurotransmitter receptors and postsynaptic signal transmission","Biosynthesis of specialized proresolving mediators (SPMs)","Lei
shmania infection","Diseases of carbohydrate metabolism","Uptake and actions of bacterial toxins","Nucleobase catabolism","Neutrophil degranulation","Signaling by Interleukins","Metabolism of steroids
","Transport of vitamins",nucleosides,"and related molecules","Cytochrome P450 - arranged by substrate type","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Defective facto
r VIII causes hemophilia A","Mitotic Metaphase and Anaphase","Regulation of gene expression by Hypoxia-inducible Factor","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","Bio
synthesis of DPA-derived SPMs","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival","Glycogen storage diseases","Uptake and function of anthrax toxins","Purine catabolism","Int
erleukin-12 family signaling","Bile acid and bile salt metabolism","Transport of organic anions",Xenobiotics,"Defective F8 cleavage by thrombin","Mitotic Anaphase","Post NMDA receptor activation event
s","Biosynthesis of DPAn-3 SPMs","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of D-series resolvins","Glycogen storage disease type II 
(GAA)","Interleukin-12 signaling","Recycling of bile acids and salts","CYP2E1 reactions","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived pr
otectins and resolvins","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines production","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulatio
n","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{silibinin,Silybin,22888-70-6,22888706,"Silybin A","Silibinin A",SILYMARIN,"Silymarin I",Flavobin,Silibinine,Silliver,Silybine,Silibininum,Silibinina,"Silibinin (INN)",Silymarine,UNII-33X338MNE4,UNII3
3X338MNE4,"Flavobin Spofa","Silymarine I",CHEBI:9144,33X338MNE4,NSC651,T1660,1505256,Silibinin,SILIBININ}

> <pdid>
PD000541

> <targets>
{Autophagy,Reactive Oxygen Species}

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

> <pubchem_cids>
{31553}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 22 25  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 C   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -1.0467    4.4185    0.0000 O   0  0
   -2.6713    4.3438    0.0000 C   0  0
   -4.1636    4.1921    0.0000 O   0  0
   -4.7784    2.8239    0.0000 C   0  0
   -6.2708    2.6723    0.0000 C   0  0
   -7.1483    3.8888    0.0000 O   0  0
   -6.8856    1.3041    0.0000 C   0  0
   -8.3779    1.1524    0.0000 O   0  0
   -6.0082    0.0875    0.0000 C   0  0
   -4.5158    0.2391    0.0000 C   0  0
   -3.9010    1.6074    0.0000 C   0  0
   -2.4133    1.7530    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 10  1  0
 17 18  1  0
 18  6  1  0
 18 19  1  0
 19  4  2  0
 19 20  1  0
 20 21  2  0
 21  2  1  0
 21 22  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23918

> <plate>
PLATE 006

> <well>
G11

> <supplier_cmpd_name>
Hematoxylin

> <ctcr_id>
21

> <supplier_cmpd_id>
T1686

> <smiles>
Oc1cc2CC3(O)COc4c(O)c(O)ccc4C3c2cc1O

> <pd_targets>
{PYK,TDP1,ALOX15,L3MBTL1,MAPT,RORC,ALDH1A1,MAPK1,ALD,TP53,POLB,CDK5,CDK5R1,FGB,KDM4E,TGR,HPGD,G6PD-6PGL,ALPG,MPI,ALPI,MCL1,GAA,KMT2A,MEN1,HSD17B10,CYP3A4,PRNP,RECQL,FFP,ALPL,MET,ERBB2,SRC,KIT,FGFR1,FL
T1,EGFR,KDR,REP}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other cytosolic protein","Transcription factor","Secreted protein","Surface antigen",Transferase,Hydrolase,Oxidoreductase,Reader,"Nuclear receptor",Kinase,Eraser,Phosph
atase,Isomerase,"Cytochrome P450","Methyl-lysine/arginine binding protein","Nuclear hormone receptor subfamily 1","Protein Kinase","Lysine demethylase",Bromodomain,"Cytochrome P450 family 3","MBT doma
in","Nuclear hormone receptor subfamily 1 group F","CMGC protein kinase group","Jumonji domain-containing","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group F member 3","CMGC pro
tein kinase MAPK family","CMGC protein kinase CDK family","Cytochrome P450 3A4","CMGC protein kinase ERK1","CMGC protein kinase CDC2 subfamily","TK protein kinase group","Tyrosine protein kinase Met f
amily","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Src family","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase FGFR family","Tyrosine protein kinase VEGFR family"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","Eicosanoid turnover","Nuclear hormone receptors","Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","B-cell lymphoma 2 (Bcl-2) protein family","3.2.1.- Gl
ycosidases","Cytochrome P450",Lipoxygenases,"1F. Retinoic acid-related orphans","CMGC: Containing CDK",MAPK,GSK3,"CLK families","1.14.11.- Histone demethylases","Prostaglandin synthases","CYP3 family"
,"Mitogen-activated protein kinases (MAP kinases)","ERK subfamily","Catalytic receptors","Anti-infective targets","Receptor kinases","Viral protein targets","TK: Tyrosine kinase","Coronavirus (CoV) pr
oteins","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type I RTKs: ErbB (epidermal growth factor) receptor f
amily","Src family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type V RTKs: FGF (fibroblast growth factor) receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) recept
or family"}

> <pathway_reactome>
{"DNA Repair",Metabolism,"Gene expression (Transcription)","Neuronal System","Immune System","Cell Cycle",Disease,"Metabolism of proteins","Developmental Biology","DNA Double-Strand Break Repair","Met
abolism of lipids","RNA Polymerase II Transcription","Transmission across Chemical Synapses","Biological oxidations","Innate Immune System","Cell Cycle Checkpoints","Base Excision Repair","Diseases of
 signal transduction by growth factor receptors and second messengers","Post-translational protein modification","Cytokine Signaling in Immune system","Diseases of metabolism","Metabolism of amino aci
ds and derivatives","Nervous system development","Nonhomologous End-Joining (NHEJ)","Biosynthesis of specialized proresolving mediators (SPMs)","Generic Transcription Pathway","Neurotransmitter recept
ors and postsynaptic signal transmission","Phase I - Functionalization of compounds","Toll-like Receptor Cascades","G1/S DNA Damage Checkpoints","Resolution of Abasic Sites (AP sites)","Oncogenic MAPK
 signaling","Post-translational modification: synthesis of GPI-anchored proteins","Asparagine N-linked glycosylation","Phospholipid metabolism","Signaling by Interleukins","Diseases of carbohydrate me
tabolism","Branched-chain amino acid catabolism","Axon guidance","Biosynthesis of DPA-derived SPMs","Transcriptional Regulation by TP53","Activation of NMDA receptors and postsynaptic events","Transcr
iptional regulation by RUNX3","Ethanol oxidation","Toll Like Receptor 5 (TLR5) Cascade","p53-Dependent G1/S DNA damage checkpoint","Resolution of AP sites via the multiple-nucleotide patch replacement
 pathway","Signaling by RAS mutants","Biosynthesis of DHA-derived SPMs","Biosynthesis of the N-glycan precursor (dolichol lipid-linked oligosaccharide","LLO) and transfer to a nascent protein","Glycer
ophospholipid biosynthesis","Interleukin-4 and Interleukin-13 signaling","Glycogen storage diseases","NCAM signaling for neurite out-growth","Biosynthesis of DPAn-3 SPMs","Regulation of TP53 Activity"
,"Post NMDA receptor activation events","RUNX3 Regulates Immune Response and Cell Migration","MyD88 cascade initiated on plasma membrane","p53-Dependent G1 DNA Damage Response","PCNA-Dependent Long Pa
tch Base Excision Repair","Signaling downstream of RAS mutants","Biosynthesis of D-series resolvins","Synthesis of substrates in N-glycan biosythesis","Synthesis of PA","Glycogen storage disease type 
II (GAA)","Biosynthesis of maresins","NCAM1 interactions","Biosynthesis of DPAn-3-derived protectins and resolvins","Regulation of TP53 Activity through Methylation","Activation of AMPK downstream of 
NMDARs","MAP kinase activation","Stabilization of p53","Synthesis of GDP-mannose","Biosynthesis of maresin-like SPMs","MAPK targets/ Nuclear events mediated by MAP kinases","Autodegradation of the E3 
ubiquitin ligase COP1","ERK/MAPK targets","ERKs are inactivated","Signal Transduction","Signaling by Receptor Tyrosine Kinases","Signaling by GPCR","Infectious disease","Signaling by NTRKs","Signaling
 by KIT in disease","Signaling by FGFR in disease","Signaling by VEGF","GPCR downstream signalling","SARS-CoV Infections","Semaphorin interactions","Signaling by NTRK1 (TRKA)","Drug resistance of KIT 
mutants","Signaling by FGFR1 in disease","VEGF ligand-receptor interactions","G alpha (q) signalling events","VEGFA-VEGFR2 Pathway","SARS-CoV-2 Infection","Sema4D in semaphorin signaling","Signalling 
to ERKs","Dasatinib-resistant KIT mutants","FGFR1 mutant receptor activation","VEGF binds to VEGFR leading to receptor dimerization","Gastrin-CREB signalling pathway via PKC and MAPK","VEGFR2 mediated
 cell proliferation","SARS-CoV-2 Genome Replication and Transcription","Sema4D mediated inhibition of cell attachment and migration","Sema4D induced cell migration and growth-cone collapse","Signallin
g to RAS","Signaling by activated point mutants of FGFR1","EGFR Transactivation by Gastrin","Replication of the SARS-CoV-2 genome","p38MAPK events"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{HEMATOXYLIN,Haematoxylin,NSC8662,517-28-2,517282,"7,11b-Dihydroindeno(2,1-c)chromene-3,4,6a,9,10(6H)-pentol","7,11bDihydroindeno(2,1c)chromene3,4,6a,9,10(6H)pentol","Hematoxylin, Trihydrate","7,11b-d
ihydro-6H-indeno(2,1-c)chromene-3,4,6a,9,10-pentol","7,11bdihydro6Hindeno(2,1c)chromene3,4,6a,9,10pentol",17647-60-8,17647608,Hydroxylrasilin,MLS000876743,CHEBI:51686,SMR,T1686,200010,S2384,Hematoxyli
n,HAEMATOXYLIN}

> <pdid>
PD002243

> <targets>
{Others,Amyloid-²}

> <classes>
{Others,Neuronal Signaling}

> <pubchem_cids>
{10603}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 64 71  0  0  1  0            999 V2000
    2.3980    5.1974    0.0000 C   0  0
    1.0617    4.5159    0.0000 C   0  0
   -0.2000    5.2900    0.0000 C   0  0  2  0  0  0
   -0.2341    6.7896    0.0000 O   0  0
   -0.2000    4.0900    0.0000 C   0  0
   -1.2300    3.5100    0.0000 C   0  0
   -2.2500    4.0900    0.0000 C   0  0
   -2.2500    5.2900    0.0000 N   0  0
   -3.9200    5.5000    0.0000 C   0  0
   -5.4100    4.7800    0.0000 C   0  0
   -5.7000    3.1300    0.0000 C   0  0
   -4.9700    1.7900    0.0000 C   0  0
   -6.0100    0.6800    0.0000 N   0  0
   -7.4000    1.3200    0.0000 C   0  0
   -8.8100    0.7400    0.0000 C   0  0
  -10.0200    1.6700    0.0000 C   0  0
   -9.8300    3.1800    0.0000 C   0  0
   -8.4200    3.7700    0.0000 C   0  0
   -7.2000    2.8400    0.0000 C   0  0
   -3.3800    1.2800    0.0000 C   0  0  1  0  0  0
   -1.8700    1.9700    0.0000 C   0  0
   -4.3011    0.1350    0.0000 C   0  0
   -5.7734    0.4218    0.0000 O   0  0
   -3.8135   -1.2844    0.0000 O   0  0
   -4.7977   -2.4164    0.0000 C   0  0
   -2.3301    0.2513    0.0000 C   0  0
   -2.7110   -1.1720    0.0000 C   0  0
   -1.6165   -2.2180    0.0000 C   0  0
   -0.2693   -1.8150    0.0000 C   0  0
    0.1414   -0.3694    0.0000 C   0  0
   -0.9061    0.6597    0.0000 C   0  0
   -0.5303    2.1129    0.0000 O   0  0
    0.4332    2.3808    0.0000 C   0  0
    0.6269   -3.0200    0.0000 N   0  0
    2.1267   -3.0420    0.0000 C   0  0
   -0.2779   -4.1651    0.0000 C   0  0  1  0  0  0
   -0.0140   -5.6041    0.0000 C   0  0  2  0  0  0
    1.0936   -4.5926    0.0000 O   0  0
   -1.1529   -6.6124    0.0000 C   0  0  2  0  0  0
   -0.8799   -8.0880    0.0000 O   0  0
    0.5342   -8.5906    0.0000 C   0  0
    1.2952   -7.9418    0.0000 C   0  0
    0.8068  -10.0656    0.0000 O   0  0
   -2.5335   -6.1188    0.0000 C   0  0  2  0  0  0
   -2.2630   -7.5946    0.0000 C   0  0
   -3.0242   -8.2431    0.0000 C   0  0
   -3.6287   -7.0542    0.0000 C   0  0
   -5.0406   -6.5494    0.0000 C   0  0
   -5.3459   -4.5824    0.0000 C   0  0
   -4.0445   -3.8623    0.0000 N   0  0
   -3.7291   -2.4358    0.0000 C   0  0
   -2.2452   -2.2939    0.0000 C   0  0
   -1.6741   -3.6659    0.0000 C   0  0  2  0  0  0
   -2.8019   -4.6427    0.0000 C   0  0  2  0  0  0
    0.2302   -7.0636    0.0000 C   0  0
    1.1755   -7.3898    0.0000 O   0  0
   -0.9029   -8.0479    0.0000 O   0  0
   -0.6181   -9.5206    0.0000 C   0  0
   -1.2300    5.8900    0.0000 C   0  0
    8.2352    0.9101    0.0000 O   0  0
    8.2352   -0.5899    0.0000 S   0  0
    8.2352   -2.0899    0.0000 O   0  0
    6.9359   -1.3395    0.0000 O   0  0
    9.5344   -1.3395    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 11  1  0
 19 14  1  0
 12 20  1  0
 20 21  1  0
 21  6  1  0
 20 22  1  1
 22 23  2  0
 22 24  1  0
 24 25  1  0
 20 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 31 32  1  0
 32 33  1  0
 29 34  1  0
 34 35  1  0
 36 34  1  1
 36 37  1  0
 37 38  1  6
 37 39  1  0
 39 40  1  6
 40 41  1  0
 41 42  1  0
 41 43  2  0
 39 44  1  0
 44 45  1  1
 45 46  1  0
 44 47  1  0
 47 48  2  3
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 53 52  1  6
 53 28  1  0
 53 36  1  0
 53 54  1  0
 54 44  1  0
 54 50  1  6
 37 55  1  0
 55 56  2  0
 55 57  1  0
 57 58  1  0
  8 59  1  0
 59  3  1  0
 60 61  1  0
 61 62  1  0
 61 63  2  0
 61 64  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23919

> <plate>
PLATE 006

> <well>
H2

> <supplier_cmpd_name>
Vinblastine sulfate

> <ctcr_id>
5325

> <supplier_cmpd_id>
T1668

> <smiles>
CC[C@]1(O)CC2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(C)=O)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1.O[S](O)(=O)=O

> <pd_targets>
{LMNA,KMT2A,MEN1,GMNN,RECQL,BLM,MAPT,NPSR1,PMP22,MTOR,TUBA1A,TUBA1B,TUBA1C,TUBA3C,TUBA3E,TUBA4A,TUBB,TUBB1,TUBB2A,TUBB2B,TUBB3,TUBB4A,TUBB4B,TUBB6,TUBB8,PSMB1,PSMB2,ABCB1A,PSMB5,ABCC4,BETA-TUBULIN,SLC
O1B1,MAOB,CYP3A4,ABCB1,SLCO1B3,RORC,ALOX15,KDM4E,HIF1A,HTT,ABCB1B,ABCC2,TBXAS1,ABCB11,ABCC1,TUBB5,JUN,NR5A1}

> <pathway_gtopdb>
{"Other nuclear protein","Epigenetic regulator","Unclassified protein",Enzyme,"Other cytosolic protein","Membrane receptor",Reader,"Family A G protein-coupled receptor",Kinase,Bromodomain,"Peptide rec
eptor (family A GPCR)","Protein Kinase","Short peptide receptor (family A GPCR)","Atypical protein kinase group","Neuropeptide receptor","Atypical protein kinase PIKK family","Atypical protein kinase 
FRAP subfamily","Structural protein",Transporter,"Transcription factor",Protease,"Primary active transporter","Electrochemical transporter",Oxidoreductase,"Cytochrome P450","Nuclear receptor",Eraser,"
Threonine protease","ATP-binding cassette","SLC superfamily of solute carriers","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 1","Lysine demethylase","Cytochrome P450 family 5","Nucle
ar hormone receptor subfamily 5","Threonine protease PBT clan","ABCB subfamily","ABCC subfamily","SLC21/SLCO family of organic anion transporting polypeptides","Cytochrome P450 family 3A","Nuclear hor
mone receptor subfamily 1 group F","Jumonji domain-containing","Cytochrome P450 family 5A","Nuclear hormone receptor subfamily 5 group A","Threonine protease T1A subfamily","Cytochrome P450 3A4","Nucl
ear hormone receptor subfamily 1 group F member 3","Cytochrome P450 5A1","Nuclear hormone receptor subfamily 5 group A member 1"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Kinases (EC 2.7.x.x)","Neuropeptide S receptor",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily",Transporters
,"Other protein targets","Peptidases and proteinases","ATP-binding cassette transporter family","SLC superfamily of solute carriers","Catecholamine turnover","Cytochrome P450","Nuclear hormone recepto
rs","Eicosanoid turnover","Chromatin modifying enzymes",Tubulins,"PB: Threonine (T) Peptidases","ABCB subfamily","ABCC subfamily","SLCO family of organic anion transporting polypeptides","CYP3 family"
,"1F. Retinoic acid-related orphans",Lipoxygenases,"1.14.11.- Histone demethylases",CYP5,"CYP7 and CYP8 families","5A. Fushi tarazu F1-like receptors","T1: Proteasome"}

> <pathway_reactome>
{"Cell Cycle","DNA Repair","Neuronal System",Disease,"Developmental Biology","Gene expression (Transcription)",Mitotic,"DNA Double-Strand Break Repair","Transmission across Chemical Synapses","Infecti
ous disease","Nervous system development","RNA Polymerase II Transcription","M Phase","Mitotic G1 phase and G1/S transition","Homology Directed Repair","Neurotransmitter receptors and postsynaptic sig
nal transmission","Leishmania infection","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Generic Transcription Pathway","Mitotic Metaphase and Anaphase","G1/S Transition","HDR throug
h Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Activation of NMDA receptors and postsynaptic events","Leishmania parasite growth and survival","Transcriptional Regulation by TP53"
,"Mitotic Anaphase","Activation of the pre-replicative complex","HDR through Homologous Recombination (HRR)","Post NMDA receptor activation events","Anti-inflammatory response favouring Leishmania par
asite infection","Regulation of TP53 Activity","Nuclear Envelope (NE) Reassembly","Homologous DNA Pairing and Strand Exchange","Activation of AMPK downstream of NMDARs","ADORA2B mediated anti-inflamma
tory cytokines production","Regulation of TP53 Expression and Degradation","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange","Regulati
on of TP53 Degradation",Hemostasis,Metabolism,"Cellular responses to external stimuli","Immune System","Metabolism of proteins","Platelet activation","signaling and aggregation","Metabolism of lipids"
,"Biological oxidations","Abacavir transport and metabolism","Cellular responses to stress","Disorders of transmembrane transporters","Innate Immune System","Post-translational protein modification","
Regulation of mitotic cell cycle","Response to elevated platelet cytosolic Ca2+","Metabolism of steroids","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators
 (SPMs)","Abacavir transmembrane transport","Cellular response to hypoxia","ABC transporter disorders","Fatty acid metabolism","Mitotic G2-G2/M phases","Toll-like Receptor Cascades",SUMOylation,"APC/C
-mediated degradation of cell cycle proteins","Platelet degranulation","Bile acid and bile salt metabolism","Amine Oxidase reactions","Biosynthesis of DHA-derived SPMs","Transcriptional regulation by 
RUNX3","Biosynthesis of DPA-derived SPMs","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Transcriptional Regulation by MECP2","Defective ABCC2 causes DJS","Cytochrome P450
 - arranged by substrate type","Arachidonic acid metabolism","G2/M Transition","Toll Like Receptor 5 (TLR5) Cascade","SUMO E3 ligases SUMOylate target proteins","Activation of APC/C and APC/C:Cdc20 me
diated degradation of mitotic proteins","Recycling of bile acids and salts","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Biosynthesis of maresins","RUNX3 Regulates Immun
e Response and Cell Migration","Biosynthesis of DPAn-3 SPMs","Regulation of MECP2 expression and activity",Eicosanoids,"Synthesis of bile acids and bile salts","Synthesis of Leukotrienes (LT) and Eoxi
ns (EX)","Centrosome maturation","MyD88 cascade initiated on plasma membrane","SUMOylation of intracellular receptors","APC/C:Cdc20 mediated degradation of mitotic proteins","Biosynthesis of maresin-l
ike SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Loss of proteins required for interphase microtubule organiz
ation from the centrosome","MAP kinase activation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Loss of Nlp from mitotic centrosomes","MAP
K targets/ Nuclear events mediated by MAP kinases","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{JUN,TUBA1A,TUBB,TUBD1,TUBE1,TUBG1}

> <broad_moa>
{"microtubule inhibitor","tubulin polymerization inhibitor"}

> <synonyms>
{"Vinblastine sulfate","vincaleukoblastine,sulfate(1:1)",143-67-9,143679,1212440-53-3,1212440533,SR-05000001738,SR05000001738,MFCD08706468,SPECTRUM1500611,HMS2092C18,Pharmakon1600-01500611,Pharmakon16
0001500611,CCG-39040,CCG39040,NSC757384,NSC-757384,SR-05000001738-1,SR050000017381,SR-05000001738-2,SR050000017382,T1668,1500611,"VINBLASTINE SULFATE"}

> <pdid>
PD006244

> <targets>
{}

> <classes>
{antineoplastic,"spindle poison"}

> <pubchem_cids>
{9962911}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2494    0.0000 O   0  0
   -2.6016   -2.9971    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2494    0.0000 O   0  0
   -2.6017    2.9971    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    3.8971    0.7500    0.0000 C   0  0
    3.8971   -0.7500    0.0000 C   0  0
    2.5981   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  5 11  1  0
  3 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  2 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  1  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23920

> <plate>
PLATE 006

> <well>
H3

> <supplier_cmpd_name>
Menadiol Diacetate

> <ctcr_id>
11130

> <supplier_cmpd_id>
T2570

> <smiles>
c12c(c(cc(c1OC(=O)C)C)OC(=O)C)cccc2

> <pd_targets>
{HTT}

> <pathway_gtopdb>
{"Unclassified protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional Regulation by MECP2","Regulation of MECP2 expression and activity"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Acetomenaphthone,"Vitamin K4","Menadiol diacetate",573-20-6,573206,Kapilin,"2-Methylnaphthalene-1,4-diyl diacetate","2Methylnaphthalene1,4diyl diacetate",Adaprin,Kapilon,Kayvite,Pafavit,"Prokayvit or
al","Kativ powder","Vitamin K diacetate",Davitamon-K,DavitamonK,"Vitavel K",Davitamon-K-ora,DavitamonKora,T2570,"Menadiol Diacetate"}

> <pdid>
PD014411

> <targets>
{VK4,Apoptosis,Endogenous Metabolite}

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

> <pubchem_cids>
{11310}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 34 37  0  0  1  0            999 V2000
   -2.4346  -11.6804    0.0000 C   0  0
   -1.4185  -10.5759    0.0000 C   0  0
   -1.8661   -9.1434    0.0000 N   0  0
   -0.8500   -8.0388    0.0000 C   0  0
    0.6137   -8.3668    0.0000 O   0  0
   -1.2977   -6.6063    0.0000 C   0  0
   -0.2816   -5.5018    0.0000 C   0  0
   -0.7292   -4.0692    0.0000 C   0  0  2  0  0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0  2  0  0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0  2  0  0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
   -1.2991    2.2500    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
    3.8971    0.7500    0.0000 O   0  0
   -2.1929   -3.7413    0.0000 C   0  0
   -1.9870  -13.1130    0.0000 S   0  0
   -3.0025  -14.2169    0.0000 O   0  0
   -0.5233  -13.4409    0.0000 O   0  0
   -1.5390  -14.5445    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  6
 10 11  1  0
 12 11  1  6
 13 12  1  1
 13 14  1  0
 14 15  1  0
 16 15  1  1
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 21 22  1  0
 22 13  1  0
 22 23  1  6
 23 24  1  0
 24 25  1  0
 25  9  1  0
 25 12  1  0
 25 26  1  6
 21 27  1  6
 18 28  1  1
 14 29  1  6
  8 30  1  1
  1 31  1  0
 31 32  2  0
 31 33  2  0
 31 34  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23921

> <plate>
PLATE 006

> <well>
H4

> <supplier_cmpd_name>
Tauroursodeoxycholic Acid

> <ctcr_id>
11140

> <supplier_cmpd_id>
T2532

> <smiles>
C(CNC(=O)CC[C@H]([C@H]1CC[C@H]2[C@@H]3[C@H](C[C@@H]4C[C@@H](CC[C@@]4([C@H]3CC[C@]12C)C)O)O)C)S(=O)(=O)O

> <pd_targets>
{PLA2G1B,GPBAR1,SLC10A2,ENPP2,NR1H4,ABCC4,ABCB11}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Transporter,Hydrolase,"Family A G protein-coupled receptor","Electrochemical transporter",Phosphodiesterase,"Small molecule receptor (family A GPCR)","SLC superfamily of so
lute carriers","Lipid-like ligand receptor (family A GPCR)","SLC10 family of sodium-bile acid co-transporters","Steroid-like ligand receptor","Transcription factor","Nuclear receptor","Primary active 
transporter","Nuclear hormone receptor subfamily 1","ATP-binding cassette","Nuclear hormone receptor subfamily 1 group H","ABCC subfamily","ABCB subfamily","Nuclear hormone receptor subfamily 1 group 
H member 4"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Glycerophospholipid turnover","G protein-coupled receptors","SLC superfamily of solute carriers","LPA synthesis","Phospholipase A<sub>2</sub>","Bile acid receptor","SL
C10 family of sodium-bile acid co-transporters","Nuclear hormone receptors","ATP-binding cassette transporter family","1H. Liver X receptor-like receptors","ABCC subfamily","ABCB subfamily"}

> <pathway_reactome>
{Metabolism,Disease,"Metabolism of lipids","Infectious disease","Metabolism of vitamins and cofactors","Phospholipid metabolism","Leishmania infection","Metabolism of steroids","Metabolism of water-so
luble vitamins and cofactors","Glycerophospholipid biosynthesis","Leishmania parasite growth and survival","Bile acid and bile salt metabolism","Vitamin B5 (pantothenate) metabolism","Acyl chain remod
elling of PC","Anti-inflammatory response favouring Leishmania parasite infection","Recycling of bile acids and salts","ADORA2B mediated anti-inflammatory cytokines production",Hemostasis,"Platelet ac
tivation","signaling and aggregation","Response to elevated platelet cytosolic Ca2+","Platelet degranulation","Synthesis of bile acids and bile salts","Synthesis of bile acids and bile salts via 27-hy
droxycholesterol","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol"}

> <broad_targets>
{}

> <broad_moa>
{"cholesterol inhibitor"}

> <synonyms>
{"Tauroursodeoxycholic acid",14605-22-2,14605222,"14605 22 2",TUDCA,Tauroursodeoxycholate,Ursodeoxycholyltaurine,Taurolite,Taurursodiol,"UR 906",UNII-60EUX8MN5X,UNII60EUX8MN5X,"UNII 60EUX8MN5X","Ursod
eoxy cholic acid",60EUX8MN5X,CHEMBL272427,CHEBI:80774,"Sodium tauroursodeoxycholate",T2532,T2A2481,"Tauroursodeoxycholic Acid","Taurochenodeoxycholic Acid"}

> <pdid>
PD016227

> <targets>
{CYP3A}

> <classes>
{Metabolism}

> <pubchem_cids>
{9848818}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 60 65  0  0  1  0            999 V2000
    3.2068   -5.7810    0.0000 C   0  0
    2.2448   -4.6301    0.0000 O   0  0
    2.7600   -3.2200    0.0000 C   0  0  1  0  0  0
    4.0400   -2.4900    0.0000 C   0  0
    4.0400   -1.0400    0.0000 C   0  0  1  0  0  0
    4.7600    0.2300    0.0000 O   0  0
    3.4900    0.9500    0.0000 C   0  0
    2.7600   -0.3100    0.0000 C   0  0  2  0  0  0
    3.9139    0.6592    0.0000 O   0  0
    3.6492    2.1365    0.0000 C   0  0
    2.2381    2.6452    0.0000 C   0  0
    4.7950    3.1046    0.0000 O   0  0
    1.4900   -1.0400    0.0000 C   0  0  1  0  0  0
    0.2100   -0.3100    0.0000 C   0  0  2  0  0  0
    0.2081    1.1912    0.0000 O   0  0
    1.5064    1.9441    0.0000 C   0  0
    2.8067    1.1962    0.0000 O   0  0
    1.5045    3.4449    0.0000 C   0  0
    2.8011    4.1993    0.0000 C   0  0
    2.7961    5.6993    0.0000 C   0  0
    1.4946    6.4450    0.0000 C   0  0
    0.1980    5.6907    0.0000 C   0  0
    0.2030    4.1907    0.0000 C   0  0
   -1.0600   -1.0400    0.0000 C   0  0  2  0  0  0
   -1.0600    0.4600    0.0000 O   0  0
   -2.3300   -0.3100    0.0000 C   0  0
   -3.6100   -1.0400    0.0000 C   0  0  2  0  0  0
   -4.9097   -0.2889    0.0000 O   0  0
   -6.2103   -1.0379    0.0000 C   0  0
   -6.2115   -2.5379    0.0000 O   0  0
   -7.5097   -0.2869    0.0000 C   0  0  2  0  0  0
   -7.5086    1.2131    0.0000 O   0  0
   -8.8103   -1.0359    0.0000 C   0  0  1  0  0  0
  -10.1074   -0.2810    0.0000 N   0  0
  -10.1032    1.2199    0.0000 C   0  0
   -8.8018    1.9658    0.0000 O   0  0
  -11.4003    1.9748    0.0000 O   0  0
  -11.3961    3.4756    0.0000 C   0  0
  -12.6925    4.2301    0.0000 C   0  0
  -10.0947    4.2215    0.0000 C   0  0
  -11.3911    4.9756    0.0000 C   0  0
   -8.8129   -2.5367    0.0000 C   0  0
  -10.1117   -3.2872    0.0000 C   0  0
  -10.1112   -4.7872    0.0000 C   0  0
   -8.8120   -5.5368    0.0000 C   0  0
   -7.5132   -4.7864    0.0000 C   0  0
   -7.5136   -3.2864    0.0000 C   0  0
   -3.6100   -2.4900    0.0000 C   0  0
   -2.3300   -3.2200    0.0000 C   0  0
   -1.0600   -2.4900    0.0000 C   0  0  1  0  0  0
   -0.0974   -1.3380    0.0000 O   0  0
    1.3805   -1.5945    0.0000 C   0  0
    0.2100   -3.2200    0.0000 C   0  0
    0.2075   -4.7200    0.0000 O   0  0
    1.4900   -2.4900    0.0000 C   0  0  2  0  0  0
    1.4875   -3.9900    0.0000 C   0  0
   -2.0200    0.2800    0.0000 C   0  0
   -0.9882    1.3687    0.0000 C   0  0
   -3.4648    0.6831    0.0000 C   0  0
   -4.9070   -3.2434    0.0000 C   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  5  1  0
  8  9  1  1
  9 10  1  0
 10 11  1  0
 10 12  2  0
 13  8  1  6
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 14 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  0
 27 28  1  1
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  1
 31 33  1  0
 33 34  1  6
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
 33 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 42  1  0
 27 48  1  0
 48 49  2  3
 49 50  1  0
 50 51  1  1
 51 52  1  0
 50 53  1  0
 53 54  2  0
 53 55  1  0
 55  3  1  0
 55 13  1  0
 55 56  1  6
 49 57  1  0
 57 24  1  0
 57 58  1  0
 57 59  1  0
 48 60  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23922

> <plate>
PLATE 006

> <well>
H5

> <supplier_cmpd_name>
Cabazitaxel

> <ctcr_id>
571

> <supplier_cmpd_id>
T2543

> <smiles>
CO[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]3[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccccc6)C(=C([C@@H](OC)C(=O)[C@]13C)C5(C)C)C

> <pd_targets>
{TUBB5,TUBA1A,TUBA1B,TUBA1C,TUBA3C,TUBA3E,TUBA4A,TUBB,TUBB1,TUBB2A,TUBB2B,TUBB3,TUBB4A,TUBB4B,TUBB6,TUBB8}

> <pathway_gtopdb>
{"Structural protein"}

> <pathway_chembl>
{"Other protein targets",Tubulins}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"Mitotic G2-G2/M phases","M Phase","G2/M Transition","Mitotic Metaphase and Anaphase","Centrosome maturation","Mitotic Anaphase","Loss of proteins required for interphase microtu
bule organization from the centrosome","Nuclear Envelope (NE) Reassembly","Loss of Nlp from mitotic centrosomes","Sealing of the nuclear envelope (NE) by ESCRT-III"}

> <broad_targets>
{TUBA1A,TUBA1B,TUBA1C,TUBA3C,TUBA3D,TUBA3E,TUBA4A,TUBB,TUBB1,TUBB2A,TUBB2B,TUBB3,TUBB4A,TUBB4B,TUBB6,TUBB8}

> <broad_moa>
{"microtubule inhibitor"}

> <synonyms>
{CABAZITAXEL,183133-96-2,183133962,Jevtana,"Taxoid XRP6258",Cabazitaxelum,"TXD 258",Xrp6258,XRP-6258,XRP6258,UNII-51F690397J,UNII51F690397J,"XRP 6258","Jevtana (TN)",CHEBI:63584,51F690397J,kabazitaxel
,"Jevtana Kit","Cabazitaxel (Jevtana)","cabazitaxel acetonate","Cabazitaxel I",761432,"NSC 761432",Cabazitaxel}

> <pdid>
PD004087

> <targets>
{}

> <classes>
{"Microtubule inhibitor"}

> <pubchem_cids>
{9854073}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 22 24  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    2.5987    1.5004    0.0000 C   0  0
    2.6012    3.0005    0.0000 C   0  0
    3.9014    3.7484    0.0000 C   0  0
    5.1993    2.9963    0.0000 C   0  0
    6.4995    3.7443    0.0000 O   0  0
    5.1969    1.4963    0.0000 C   0  0
    6.4947    0.7443    0.0000 O   0  0
    3.8967    0.7484    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12  5  1  0
 12 13  1  0
 13  2  1  0
 13 14  2  0
  3 15  1  6
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 22 15  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23923

> <plate>
PLATE 006

> <well>
H6

> <supplier_cmpd_name>
Taxifolin

> <ctcr_id>
2491

> <supplier_cmpd_id>
T1738

> <smiles>
O[C@@H]1[C@H](Oc2cc(O)c(O)cc2C1=O)c3ccc(O)c(O)c3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Quercetin, dihydro-","Quercetin, dihydro",MLS002607971,CHEMBL1969772,ZINC1668761,"2-(3,6,7-trihydroxy-chroman-4-one","2(3,6,7trihydroxychroman4one",NSC36398,"NSC 36398",TAXIFOLIN}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{54603556}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 25 27  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -5.1953    1.5031    0.0000 C   0  0
   -5.1932    3.0039    0.0000 C   0  0
   -6.4914    3.7570    0.0000 C   0  0
   -6.4893    5.2570    0.0000 C   0  0
   -7.7918    3.0092    0.0000 C   0  0
   -5.1953   -1.5031    0.0000 O   0  0
   -5.1932   -3.0031    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.6012   -3.0004    0.0000 C   0  0
    3.9014   -3.7484    0.0000 C   0  0
    5.1993   -2.9963    0.0000 C   0  0
    5.1969   -1.4963    0.0000 C   0  0
    3.8967   -0.7484    0.0000 C   0  0
    6.4995   -3.7442    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  1  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  5  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
  9 17  1  0
 17 18  1  0
  1 19  1  1
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 22 25  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23924

> <plate>
PLATE 006

> <well>
H7

> <supplier_cmpd_name>
Bavachinin

> <ctcr_id>
12329

> <supplier_cmpd_id>
T3056

> <smiles>
[C@H]1(CC(=O)c2c(O1)cc(c(c2)CC=C(C)C)OC)c1ccc(cc1)O

> <pd_targets>
{CES2,RORC,PPARG,CES1}

> <pathway_gtopdb>
{Enzyme,"Transcription factor",Hydrolase,"Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group C","Nuclea
r hormone receptor subfamily 1 group F member 3","Nuclear hormone receptor subfamily 1 group C member 3"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors",Hydrolases,"1F. Retinoic acid-related orphans","1C. Peroxisome proliferator-activated receptors"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Biological oxidations","RNA Polymerase II Transcription","Phase I - Functionalization of compounds","Generic Transcription Pathway","Transcriptional regu
lation by RUNX3","Transcriptional Regulation by MECP2","RUNX3 Regulates Immune Response and Cell Migration","MECP2 regulates transcription factors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Bavachinin A",UNII-VL3EV483SZ,UNIIVL3EV483SZ,VL3EV483SZ,Bavachinin,19879-30-2,19879302,MFCD06858307,(S)-2-(4-Hydroxyphenyl)-7-methoxy-6-(3-methylbut-2-en-1-yl)chroman-4-one,(S)2(4Hydroxyphenyl)7meth
oxy6(3methylbut2en1yl)chroman4one,"BRN 3629340","5-18-04-00132 (Beilstein Handbook Reference)","5180400132 (Beilstein Handbook Reference)",SCHEMBL4220751,4'-Hydroxy-7-metho,4'Hydroxy7metho,T3056}

> <pdid>
PD053588

> <targets>
{PPAR}

> <classes>
{Metabolism}

> <pubchem_cids>
{10337211}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    6.4924   -3.7566    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 13  1  0
 20 21  1  0
 21  8  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23925

> <plate>
PLATE 006

> <well>
H8

> <supplier_cmpd_name>
Kaempferol

> <ctcr_id>
4038

> <supplier_cmpd_id>
T2177

> <smiles>
Oc1ccc(cc1)C2=C(O)C(=O)c3c(O)cc(O)cc3O2

> <pd_targets>
{HIF1A,APP,HPGD,LEF,CYP3A4,CYP1A2,CISD1,CSNK2A1,CSNK2A2,CSNK2A3,CSNK2B,GSK3B,EGFR,CYP2C9,AHR,HSD17B2,CYP2D6,ABCB1,DYRK1A,CTDSP1,DPP4,NA,LMNA,CYP1A1,KDM4E,CYP2C19,POL,FABG,CYP1B1,KMT2A,MEN1,MAPT,MAPK10
,DAPK1,ACHE,BCHE,MAPK14,GLO1,XDH,CA7,FLT3,TYR,ALDH1A1,ABCB1A,CDK5,NANH,PIM1,ALOX5,MPO,CYP2A13,CDK5R1,CCNB1,CCNB2,CCNB3,CDK1,FABI,AKR1B1,ALOX15,GAA,CA12,CDK6,HSD17B10,BACE1,CA2,IP6K2,IPMK,GSK3A,AURKB,D
PP3,PSMB5,TRPC5,HSD17B1,ABCG2,ABCC1,NOX4,ESRRA,SLC2A1,AR}

> <pathway_gtopdb>
{"Transcription factor","Membrane receptor",Enzyme,"Unclassified protein",Transporter,"Other nuclear protein","Epigenetic regulator","Other cytosolic protein","Ion channel",Protease,"Cytochrome P450",
Kinase,Oxidoreductase,"Primary active transporter",Phosphatase,Hydrolase,Eraser,Reader,Lyase,Transferase,"Voltage-gated ion channel","Nuclear receptor","Electrochemical transporter","Metallo protease"
,"Cytochrome P450 family 3","Cytochrome P450 family 1","Protein Kinase","Cytochrome P450 family 2","ATP-binding cassette","Protein Phosphatase","Serine protease","Lysine demethylase",Bromodomain,"Cyst
eine protease","Aspartic protease","Threonine protease","Transient receptor potential channel","Nuclear hormone receptor subfamily 3","SLC superfamily of solute carriers","Metallo protease MAE clan","
Cytochrome P450 family 3A","Cytochrome P450 family 1A","Other protein kinase group","CMGC protein kinase group","TK protein kinase group","Cytochrome P450 family 2C","Cytochrome P450 family 2D","ABCB 
subfamily","Serine/threonine protein phosphatase","Serine protease SC clan","Jumonji domain-containing","Cytochrome P450 family 1B","Cysteine protease CA clan","CAMK protein kinase group","Cytochrome 
P450 family 2A","Aspartic protease AA clan","Threonine protease PBT clan","ABCG subfamily","ABCC subfamily","Nuclear hormone receptor subfamily 3 group B","SLC02 family of hexose and sugar alcohol tra
nsporters","Nuclear hormone receptor subfamily 3 group C","Metallo protease M34 family","Cytochrome P450 3A4","Cytochrome P450 1A1","Other protein kinase CK2 family","CMGC protein kinase GSK family","
Tyrosine protein kinase EGFR family","Cytochrome P450 2C9","Cytochrome P450 2D6","CMGC protein kinase DYRK family","Serine protease S9B subfamily","Cytochrome P450 2C19","Cytochrome P450 1B1","Cystein
e protease C1A family","CMGC protein kinase MAPK family","CAMK protein kinase DAPK family","Tyrosine protein kinase PDGFR family","CMGC protein kinase CDK family","CAMK protein kinase PIM family","Asp
artic protease A1A subfamily","Other protein kinase AUR family","Metallo protease M49 family","Threonine protease T1A subfamily","Nuclear hormone receptor subfamily 3 group B member 1","Nuclear hormon
e receptor subfamily 3 group C member 4","CMGC protein kinase Dyrk1 subfamily","CMGC protein kinase JNK subfamily","CMGC protein kinase p38 subfamily","CMGC protein kinase CDK5 subfamily","CMGC protei
n kinase CDC2 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets",Transporters,"Ion channels","Eicosanoid turnover","Cytochrome P450","Kinases (EC 2.7.x.x)","Catalytic receptors","Aryl hydrocarbon receptor","1.-.-.- Oxidore
ductases","ATP-binding cassette transporter family","Peptidases and proteinases","Chromatin modifying enzymes","Acetylcholine turnover","Carbonic anhydrases","3.2.1.- Glycosidases","Voltage-gated ion 
channels","NADPH oxidases","Nuclear hormone receptors","SLC superfamily of solute carriers","Prostaglandin synthases","CYP3 family","CYP1 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Recep
tor kinases","CYP2 family: drug metabolising subset","ABCB subfamily","SC: Serine (S) Peptidases","1.14.11.- Histone demethylases","CAMK: Calcium/calmodulin-dependent protein kinases",Lipoxygenases,"A
A: Aspartic (A) Peptidases","MA: Metallo (M) Peptidases","PB: Threonine (T) Peptidases","Transient Receptor Potential channels","ABCG subfamily","ABCC subfamily","3B. Estrogen-related receptors","SLC2
 family of hexose and sugar alcohol transporters","Steroid hormone receptors","Glycogen synthase kinase (GSK) family","TK: Tyrosine kinase","Dual-specificity tyrosine-(Y)-phosphorylation regulated kin
ase (DYRK) family","S9: Prolyl oligopeptidase","Mitogen-activated protein kinases (MAP kinases)","Death-associated kinase (DAPK) family","Cyclin-dependent kinase (CDK) family","PIM family","A1: Pepsin
","Other protein kinases","M49: Dipeptidyl-peptidase III","T1: Proteasome","Class I transporters","3C. 3-Ketosteroid receptors","GSK subfamily","Receptor tyrosine kinases (RTKs)","Dyrk1 subfamily","JN
K subfamily","p38 subfamily","CDK5 subfamily","CDK4 subfamily","Aurora kinase (Aur) family","Type I RTKs: ErbB (epidermal growth factor) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor
 family"}

> <pathway_reactome>
{"Cellular responses to external stimuli","Immune System",Metabolism,Disease,"Signal Transduction","Cell Cycle","Metabolism of proteins","Neuronal System","Programmed Cell Death","Gene expression (Tra
nscription)","Transport of small molecules","Developmental Biology","Cellular responses to stress","Innate Immune System","Metabolism of lipids","Infectious disease","Biological oxidations","Signaling
 by GPCR","Abacavir transport and metabolism",Mitotic,"Peptide hormone metabolism","Transmission across Chemical Synapses",Apoptosis,"The citric acid (TCA) cycle and respiratory electron transport","M
etabolism of nucleotides","Reversible hydration of carbon dioxide","Signaling by Receptor Tyrosine Kinases","Metabolism of amino acids and derivatives","RNA Polymerase II Transcription","Diseases of s
ignal transduction by growth factor receptors and second messengers","Diseases of metabolism","Amyloid fiber formation","O2/CO2 exchange in erythrocytes","Cytokine Signaling in Immune system","Inosito
l phosphate metabolism","Nervous system development","Disorders of transmembrane transporters","Cellular response to hypoxia","Toll-like Receptor Cascades","Biosynthesis of specialized proresolving me
diators (SPMs)","Uptake and actions of bacterial toxins","Phase I - Functionalization of compounds","SARS-CoV Infections","GPCR downstream signalling","Metabolism of steroids","Abacavir transmembrane 
transport","Mitotic G1 phase and G1/S transition","Incretin synthesis",secretion,"and inactivation","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Caspase activation via 
extrinsic apoptotic signalling pathway","Phospholipid metabolism","Pyruvate metabolism and Citric Acid (TCA) cycle","Nucleobase catabolism","Signaling by Insulin receptor","Melanin biosynthesis","Gene
ric Transcription Pathway","FLT3 signaling in disease","ROS and RNS production in phagocytes","Diseases of carbohydrate metabolism","Influenza Infection","Branched-chain amino acid catabolism","Erythr
ocytes take up carbon dioxide and release oxygen","Interferon Signaling","Synthesis of IPs in the nucleus","Regulation of mitotic cell cycle","Axon guidance","Fatty acid metabolism","SLC transporter d
isorders","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Toll Like Receptor 5 (TLR5) Cascade","Biosynthesis of DHA-derived SPMs","Uptake and function of anthrax toxins","C
ytochrome P450 - arranged by substrate type","SARS-CoV-1 Infection","G alpha (q) signalling events","Metabolism of steroid hormones","G0 and Early G1",Synthesis,"and inactivation of Glucagon-like Pept
ide-1 (GLP-1)","Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic events","Caspase activation via Dependence Receptors in the absence of ligand","Glycerophospholipid biosy
nthesis","Pyruvate metabolism","Purine catabolism","Insulin receptor signalling cascade","Ethanol oxidation","Transcriptional Regulation by TP53","Signaling by FLT3 ITD and TKD mutants","Biosynthesis 
of DPA-derived SPMs","Events associated with phagocytolytic activity of PMN cells","Glycogen storage diseases","Virus Assembly and Release","G1 Phase","Interferon alpha/beta signaling","APC/C-mediated
 degradation of cell cycle proteins","Netrin-1 signaling","G alpha (i) signalling events","Arachidonic acid metabolism","Transcriptional regulation by RUNX2","Defective SLC2A1 causes GLUT1 deficiency 
syndrome 1 (GLUT1DS1)","MyD88 cascade initiated on plasma membrane","Biosynthesis of D-series resolvins","Biosynthesis of maresins",Xenobiotics,"SARS-CoV-1 Genome Replication and Transcription","Gastr
in-CREB signalling pathway via PKC and MAPK","Endogenous sterols","Estrogen biosynthesis","Mitotic Anaphase","Post NMDA receptor activation events","Synthesis of PC","IRS-mediated signalling","Regulat
ion of TP53 Activity","STAT5 activation downstream of FLT3 ITD mutants","Biosynthesis of DPAn-3 SPMs","Pregnenolone biosynthesis","Glycogen storage disease type II (GAA)","Assembly of Viral Components
 at the Budding Site","Cyclin D associated events in G1","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Role of second messengers in netrin-1 signaling","Visual photot
ransduction","Synthesis of Leukotrienes (LT) and Eoxins (EX)","Regulation of RUNX2 expression and activity","RUNX2 regulates bone development","TAK1 activates NFkB by phosphorylation and activation of
 IKKs complex","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Replication of the SARS-CoV-1 genome","EGFR Transactivation by Gastrin","CYP2E1 r
eactions","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","MAP kinase activation","PI3K Cascade","Regulation of TP53 Activity through Phosphorylation","Biosynthesis of DPA
n-3-derived 13-series resolvins","Biosynthesis of DPAn-3-derived protectins and resolvins","Transport of HA trimer","NA tetramer and M2 tetramer from the endoplasmic reticulum to the Golgi Apparatus",
"Separation of Sister Chromatids","APC/C:Cdc20 mediated degradation of mitotic proteins","The canonical retinoid cycle in rods (twilight vision)","RUNX2 regulates osteoblast differentiation","Initiati
on of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint
","Activation of the AP-1 family of transcription factors","Cdc20:Phospho-APC/C mediated degradation of Cyclin A"}

> <broad_targets>
{AKR1B1,ALOX15B,ALOX5,AR,CYP1B1,GLO1,HSD17B1,UGT3A1}

> <broad_moa>
{"bone resorption inhibitor","estrogen-related receptor inverse agonist"}

> <synonyms>
{"Indigo Yellow",kaempferol,520-18-3,520183,Kempferol,Robigenin,Kaempherol,Rhamnolutein,Populnetin,Trifolitin,"3,4',5,7-Tetrahydroxyflavone","3,4',5,7Tetrahydroxyflavone",Pelargidenolon,Rhamnolutin,Sw
artziol,Kampherol,Campherol,Kampferol,Kaemferol,Nimbecetin,3,5,7-Trihydroxy-2-(4-,7Trihydroxy2(4,T2177,S2314,Kaempferol}

> <pdid>
PD000231

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5280863}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 33 34  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 C   0  0
    5.1936    3.0093    0.0000 C   0  0
    3.8912    5.2578    0.0000 C   0  0
    5.1894    6.0109    0.0000 C   0  0
    5.1872    7.5118    0.0000 C   0  0
    6.4854    8.2649    0.0000 C   0  0
    7.7858    7.5171    0.0000 C   0  0
    6.4833    9.7657    0.0000 C   0  0
    7.7815   10.5188    0.0000 C   0  0
    7.7793   12.0196    0.0000 C   0  0
    9.0775   12.7727    0.0000 C   0  0
   10.3779   12.0250    0.0000 C   0  0
    9.0754   14.2735    0.0000 C   0  0
   10.3736   15.0266    0.0000 C   0  0
   10.3714   16.5274    0.0000 C   0  0
   11.6696   17.2805    0.0000 C   0  0
   11.6675   18.7805    0.0000 C   0  0
   12.9700   16.5328    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 12  2  1  0
 12 13  2  0
  3 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  3
 31 32  1  0
 31 33  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23926

> <plate>
PLATE 006

> <well>
H9

> <supplier_cmpd_name>
Menatetrenone

> <ctcr_id>
11150

> <supplier_cmpd_id>
T2336

> <smiles>
CC1=C(C(=O)c2ccccc2C1=O)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C

> <pd_targets>
{FFP,MAPT,TGR,MAPK1,ALD,NR1I2}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein",Protease,Transferase,Kinase,"Cysteine protease","Protein Kinase","Cysteine protease CA clan","CMGC protein kinase group","Cysteine protease C1A family","CMGC protein 
kinase MAPK family","CMGC protein kinase ERK1","Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group I","Nuclear hormone receptor
 subfamily 1 group I member 2"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily",Receptors,"Nuclear hormone receptors","1I. Vitamin D r
eceptor-like receptors"}

> <pathway_reactome>
{"Neuronal System","Immune System","Transmission across Chemical Synapses","Innate Immune System","Neurotransmitter receptors and postsynaptic signal transmission","Toll-like Receptor Cascades","Activ
ation of NMDA receptors and postsynaptic events","Toll Like Receptor 5 (TLR5) Cascade","Post NMDA receptor activation events","MyD88 cascade initiated on plasma membrane","Activation of AMPK downstrea
m of NMDARs","MAP kinase activation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated","Metabolism of proteins","Post-translational protein modification"
,SUMOylation,"SUMO E3 ligases SUMOylate target proteins","SUMOylation of intracellular receptors"}

> <broad_targets>
{}

> <broad_moa>
{"bone resorption inhibitor"}

> <synonyms>
{6041-00-5,6041005,menatetrenone,"vitamin K2",Menaquinone-4,Menaquinone4,863-61-6,863616,"Menaquinone 4",Kefton-2,Kefton2,"Vitamin MK 4",Kaytwo,"Menaquinone K4",Menatetrenona,Menatetrenonum,11032-49-8
,11032498,"2-Methyl-3-trans-tetraprenyl-1,4-naphthoquinone","2Methyl3transtetraprenyl1,4naphthoquinone",MK-4,MK4,UNII-27Y876D139,UNII27Y876D139,2-Met,2Met,T2336,Menatetrenone}

> <pdid>
PD000198

> <targets>
{"VK2 analog"}

> <classes>
{Metabolism}

> <pubchem_cids>
{5282367}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 45 51  0  0  0  0            999 V2000
    7.7042   -1.3402    0.0000 C   0  0
    6.4217   -0.5622    0.0000 O   0  0
    5.1039   -1.2848    0.0000 C   0  0
    5.1305   -2.5962    0.0000 C   0  0
    3.8811   -3.3228    0.0000 C   0  0
    3.8988   -4.6077    0.0000 C   0  0
    2.6671   -5.2545    0.0000 C   0  0
    1.5418   -4.5368    0.0000 N   0  0
    0.2216   -5.2488    0.0000 C   0  0
    1.5595   -3.2520    0.0000 C   0  0
    0.4342   -2.5254    0.0000 C   0  0
   -0.7266   -3.1722    0.0000 C   0  0
   -0.7266   -4.5368    0.0000 C   0  0
   -1.9760   -5.1836    0.0000 C   0  0
   -3.1190   -4.5368    0.0000 C   0  0
   -4.4148   -5.2924    0.0000 O   0  0
   -3.1190   -3.1722    0.0000 C   0  0
   -6.8583   -2.2152    0.0000 O   0  0
   -5.4495   -0.5405    0.0000 C   0  0
   -4.2710   -1.1696    0.0000 C   0  0
   -3.1013   -0.3722    0.0000 C   0  0
   -3.1190    0.9038    0.0000 C   0  0
   -1.9937    1.5772    0.0000 C   0  0
   -1.9937    2.9241    0.0000 C   0  0
   -3.1456    3.6153    0.0000 N   0  0
   -4.4509    2.8762    0.0000 C   0  0
   -3.1456    5.0064    0.0000 C   0  0
   -1.9937    5.6976    0.0000 C   0  0
   -0.8241    5.0064    0.0000 C   0  0
    0.3633    5.6444    0.0000 C   0  0
    1.5418    4.9533    0.0000 C   0  0
    2.8481    5.6952    0.0000 O   0  0
    2.8598    7.1952    0.0000 C   0  0
    1.5418    3.6153    0.0000 C   0  0
    2.8512    2.8786    0.0000 O   0  0
    4.1422    3.6424    0.0000 C   0  0
    0.3633    2.9241    0.0000 C   0  0
    3.1368    1.6481    0.0000 O   0  0
    3.9342   -0.5582    0.0000 C   0  0
    2.7026   -1.2405    0.0000 C   0  0
    2.7026   -2.5962    0.0000 C   0  0
   -0.8241    3.6153    0.0000 C   0  0
   -4.2887    1.5772    0.0000 C   0  0
   -5.4760    0.8595    0.0000 C   0  0
   -1.9760   -2.5076    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  2  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 37 38  1  0
 38 39  1  0
 39  3  1  0
 39 40  2  0
 40 41  1  0
 41  5  2  0
 41 10  1  0
 37 42  2  0
 42 24  1  0
 42 29  1  0
 22 43  1  0
 43 44  2  0
 44 19  1  0
 17 45  2  0
 45 12  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23927

> <plate>
PLATE 006

> <well>
H10

> <supplier_cmpd_name>
Berbamine dihydrochloride

> <ctcr_id>
5110

> <supplier_cmpd_id>
T2920

> <smiles>
COc1cc2CCN(C)C3Cc4ccc(O)c(Oc5ccc(CC6N(C)CCc7cc(OC)c(OC)c(Oc1cc23)c67)cc5)c4

> <pd_targets>
{LEF,CYP3A4,PDE1A,CHRM1,CHRM2,CHRM3,CHRM4,CHRM5,HSD17B10,REP}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Protease,"Cytochrome P450",Phosphodiesterase,"Family A G protein-coupled receptor",Oxidoreductase,Transferase,"Metallo protease","Cytochrome P450 family 3","Phosphodiestera
se 1","Small molecule receptor (family A GPCR)","Metallo protease MAE clan","Cytochrome P450 family 3A","Phosphodiesterase 1A","Monoamine receptor","Metallo protease M34 family","Cytochrome P450 3A4",
"Acetylcholine receptor"}

> <pathway_chembl>
{Enzymes,"Other protein targets","Cytochrome P450","Cyclic nucleotide turnover/signalling","Anti-infective targets","CYP3 family",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)","Viral protein tar
gets","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{Disease,Metabolism,"Signal Transduction","Infectious disease","Metabolism of lipids","Intracellular signaling by second messengers","Metabolism of amino acids and derivatives","Uptake and actions of 
bacterial toxins","Biosynthesis of specialized proresolving mediators (SPMs)","DAG and IP3 signaling","Branched-chain amino acid catabolism","SARS-CoV Infections","Uptake and function of anthrax toxin
s","Biosynthesis of DHA-derived SPMs","CaM pathway","SARS-CoV-2 Infection","Biosynthesis of maresins","Calmodulin induced events","SARS-CoV-2 Genome Replication and Transcription","Biosynthesis of mar
esin-like SPMs","Cam-PDE 1 activation","Replication of the SARS-CoV-2 genome"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{N-Methylsepeerine,NMethylsepeerine,Oxycanthine,"6,6',7-Trimethoxy-2,2'-dimethyloxyacanthan-12'-ol","6,6',7Trimethoxy2,2'dimethyloxyacanthan12'ol",NSC645315,NSC93135,NSC-645315,"Vovkin 9",HMS3347D01,N
SC-93135,STL565384,AKOS000277740,MCULE-6327057075,MCULE6327057075,NCI60_015453,NCI60015453,NCI60-015453,"NCI60 015453",ST023295,6,6'7-Trimethoxy-2,6'7Trimethoxy2,2'-dimethyl-Oxya,2'dimethylOxya,T3S080
7,T2920,"NSC 93135",Berbamine,"Berbamine dihydrochloride"}

> <pdid>
PD011264

> <targets>
{Bcr-Abl}

> <classes>
{}

> <pubchem_cids>
{371257}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 55 62  0  0  0  0            999 V2000
    2.5577    6.9866    0.0000 C   0  0
    1.3657    6.0760    0.0000 C   0  0
    1.1734    7.5636    0.0000 C   0  0
   -0.0187    6.6535    0.0000 O   0  0
    1.5585    4.5902    0.0000 C   0  0
    0.4685    3.5597    0.0000 C   0  0
    1.1118    2.2046    0.0000 C   0  0
    2.5557    2.4438    0.0000 C   0  0
    4.0154    2.7894    0.0000 C   0  0
    2.8754    3.8720    0.0000 O   0  0
    2.1287    1.0052    0.0000 C   0  0
    3.0157    0.0000    0.0000 C   0  0
    4.5110    0.1184    0.0000 O   0  0
    2.1287   -1.3994    0.0000 C   0  0
    0.7096   -0.9264    0.0000 C   0  0
    0.8750   -2.4172    0.0000 C   0  0
   -0.5322   -1.6754    0.0000 C   0  0
   -0.5322   -3.1734    0.0000 C   0  0
   -1.8331   -3.9027    0.0000 C   0  0
   -1.8300   -5.4039    0.0000 O   0  0
   -0.5292   -6.1525    0.0000 C   0  0
    0.7674   -5.3980    0.0000 O   0  0
    2.0690   -6.1435    0.0000 C   0  0
    3.3646   -5.3860    0.0000 C   0  0
    3.3573   -3.8860    0.0000 O   0  0
    2.0742   -7.6435    0.0000 C   0  0
    3.3758   -8.3890    0.0000 O   0  0
    0.7777   -8.3980    0.0000 C   0  0
    0.7829   -9.8980    0.0000 O   0  0
   -0.5239   -7.6525    0.0000 C   0  0
   -1.8203   -8.4070    0.0000 O   0  0
   -3.1340   -3.1734    0.0000 C   0  0
   -4.4151   -3.9027    0.0000 C   0  0
   -3.0984   -4.6211    0.0000 C   0  0
   -5.7318   -4.6213    0.0000 C   0  0
   -5.6963   -3.1734    0.0000 C   0  0
   -5.6963   -1.6754    0.0000 C   0  0
   -4.4151   -0.9264    0.0000 C   0  0
   -3.1340   -1.6754    0.0000 C   0  0
   -3.1340    0.0394    0.0000 C   0  0
   -1.8528   -0.8870    0.0000 C   0  0
   -1.8331    0.5322    0.0000 C   0  0
   -0.5322    1.2812    0.0000 C   0  0
    0.7096    0.5322    0.0000 C   0  0
    0.8199    1.5261    0.0000 C   0  0
   -6.9921   -3.9307    0.0000 O   0  0
   -8.2964   -3.1881    0.0000 C   0  0
   -8.3023   -1.6881    0.0000 O   0  0
   -9.6043   -0.9432    0.0000 C   0  0
  -10.9004   -1.6983    0.0000 C   0  0
  -12.2024   -0.9534    0.0000 O   0  0
  -10.8945   -3.1983    0.0000 C   0  0
  -12.1906   -3.9533    0.0000 O   0  0
   -9.5925   -3.9431    0.0000 C   0  0
   -9.5867   -5.4431    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 21  1  0
 30 31  1  0
 19 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 32  1  0
 39 40  1  0
 40 41  1  0
 41 17  1  0
 41 39  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 11  1  0
 44 15  1  0
 44 45  1  0
 36 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52 54  1  0
 54 47  1  0
 54 55  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23928

> <plate>
PLATE 006

> <well>
H11

> <supplier_cmpd_name>
Astragaloside IV

> <ctcr_id>
6700

> <supplier_cmpd_id>
T2973

> <smiles>
CC(C)(O)C1CCC(C)(O1)C2C(O)CC3(C)C4CC(OC5OC(CO)C(O)C(O)C5O)C6C(C)(C)C(CCC67CC47CCC23C)OC8OCC(O)C(O)C8O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

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

> <synonyms>
{"Astragaloside IV","Astragaloside A",84687-43-4,84687434,NSC650944,83207-58-3,83207583,FT-0686574,FT0686574,S2415}

> <pdid>
PD000649

> <targets>
{TGF-beta/Smad}

> <classes>
{TGF-beta/Smad}

> <pubchem_cids>
{500122}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 33 36  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0  1  0  0  0
   -5.1953    1.5031    0.0000 O   0  0
   -5.1932    3.0039    0.0000 C   0  0
   -3.8929    3.7516    0.0000 O   0  0
   -6.4914    3.7570    0.0000 C   0  0
   -6.4915    5.2570    0.0000 C   0  0
   -7.7905    6.0070    0.0000 C   0  0
   -7.7905    7.5070    0.0000 O   0  0
   -9.0896    5.2570    0.0000 C   0  0
  -10.3886    6.0071    0.0000 O   0  0
   -9.0896    3.7570    0.0000 C   0  0
  -10.3886    3.0071    0.0000 O   0  0
   -7.7906    3.0070    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -5.1993   -3.0005    0.0000 C   0  0
   -6.4995   -3.7484    0.0000 C   0  0
   -6.5019   -5.2484    0.0000 O   0  0
   -7.7973   -2.9964    0.0000 C   0  0
   -9.0976   -3.7443    0.0000 O   0  0
   -7.7950   -1.4964    0.0000 C   0  0
   -9.0928   -0.7443    0.0000 O   0  0
   -6.4947   -0.7484    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 12  1  0
  8 21  1  0
 21 22  1  0
 22 23  1  0
 23  6  1  0
 23 24  2  0
 24  2  1  0
 21 25  1  6
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 33 25  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23929

> <plate>
PLATE 007

> <well>
A2

> <supplier_cmpd_name>
(-)-Epigallocatechin Gallate

> <ctcr_id>
1029

> <supplier_cmpd_id>
T2988

> <smiles>
Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c4cc(O)c(O)c(O)c4

> <pd_targets>
{PGD,CREBBP,HSPD1,HSPE1,RAD52,FABG,MET,MAPT,POS-1,DYRK1A,APP,KAT2B,REP,POL,FABI,BCL2,MMP14,POLB,ZWF1,RECQL,GAA,BACE1,TERT,PIN1,KAT5,TTR,GROES,GROL,STAT1,SQLE,MMP2,ELANE,TDP1,PKM,FASN,PTGES,CNR1,PSMB5,
FABZ,MEX-5,KMT2A,MEN1,EP300,TST,ATP2A1,CNR2,KDM4E,TGR,FFP,MAPK14,MMP7,ALD,DPP4,MAPKAPK5,ABCB1,NS3,DNMT1,PGAM1,HSP90AB1,APEX1,CYP3A4,HSD17B10,KCNH2,MAPK1,BLM,GALK1,ALDH1A1,ALOX15,USP2,HPGD}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other cytosolic protein","Other nuclear protein","Transcription factor","Membrane receptor","Ion channel","Secreted protein","Unclassified protein",Transporter,Oxidored
uctase,Writer,Kinase,Transferase,Hydrolase,"Other ion channel",Protease,Isomerase,Reader,"Family A G protein-coupled receptor","Primary active transporter",Eraser,"Histone acetyltransferase","Protein 
Kinase","Miscellaneous ion channel","Metallo protease","Aspartic protease","Methyl-lysine/arginine binding protein","Serine protease","Small molecule receptor (family A GPCR)","Threonine protease",Bro
modomain,"P-type ATPase","Lysine demethylase","ATP-binding cassette","DNA methyltransferase","p300/CBP family","TK protein kinase group","CMGC protein kinase group","GNAT family","Bcl-2 family","Metal
lo protease MAM clan","Aspartic protease AA clan",Chromodomain,"Serine protease PA clan","Lipid-like ligand receptor (family A GPCR)","Threonine protease PBT clan","Calcium ATPase","Jumonji domain-con
taining","Serine protease SC clan","CAMK protein kinase group","ABCB subfamily","Tyrosine protein kinase Met family","CMGC protein kinase DYRK family","Metallo protease M10A subfamily","Aspartic prote
ase A1A subfamily","Serine protease S1A subfamily","Cannabinoid receptor","Threonine protease T1A subfamily","CMGC protein kinase MAPK family","Serine protease S9B subfamily","CAMK protein kinase MAPK
APK family","CMGC protein kinase Dyrk1 subfamily","CMGC protein kinase p38 subfamily","CAMK protein kinase MAPKAPK subfamily","Cytochrome P450","Voltage-gated ion channel","Cytochrome P450 family 3","
Potassium channels","Cysteine protease","Cytochrome P450 family 3A","Voltage-gated potassium channel","Cysteine protease CA clan","Cytochrome P450 3A4","Cysteine protease C19 family","CMGC protein kin
ase ERK1"}

> <pathway_chembl>
{"Other protein targets",Receptors,Enzymes,Transporters,"Bromodomain-containing proteins","Catalytic receptors","Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","Anti-infective targets","B-cell ly
mphoma 2 (Bcl-2) protein family","Peptidases and proteinases","3.2.1.- Glycosidases","Peptidyl-prolyl cis/trans isomerases",Transthyretin,"Lanosterol biosynthesis pathway","2.7.1.40 Pyruvate kinases",
"2.3.1.-  Acyltransferases","Eicosanoid turnover","G protein-coupled receptors","P-type ATPases","ATP-binding cassette transporter family","2.1.1.- Methyltransferases","Non-enzymatic BRD containing pr
oteins","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","2.3.1.48 Histone acetyltransferases (HATs)","Viral protein targets","MA: Metallo (M) Peptidases","AA: Aspartic (A) Peptidase
s","PA: Serine (S) Peptidases","Prostaglandin synthases","Cannabinoid receptors","PB: Threonine (T) Peptidases","P2A P-type ATPases: Ca<sup>2+</sup>-ATPases","1.14.11.- Histone demethylases","SC: Seri
ne (S) Peptidases","CAMK: Calcium/calmodulin-dependent protein kinases","ABCB subfamily","TK: Tyrosine kinase","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Coronavir
us (CoV) proteins","M10: Matrix metallopeptidase","A1: Pepsin","S1: Chymotrypsin","T1: Proteasome","Mitogen-activated protein kinases (MAP kinases)","S9: Prolyl oligopeptidase","MAPK-Activated Protein
 Kinase (MAPKAPK) family","Receptor tyrosine kinases (RTKs)","Dyrk1 subfamily","p38 subfamily","MAPKAPK subfamily","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Heat shock proteins","
Ion channels","Cytochrome P450","Voltage-gated ion channels","CYP3 family","Potassium channels",Lipoxygenases,"CA: Cysteine (C) Peptidases","Voltage-gated potassium channels","C19: Ubiquitin-specific 
protease","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","DNA Repair","Developmental Biology","Neuronal System","Cell Cycle","Immune System",Disease,"Extracellular matrix organization","Metabolism of proteins","
Signal Transduction",Hemostasis,"Metabolism of carbohydrates","RNA Polymerase II Transcription","DNA Double-Strand Break Repair","Nervous system development","Transmission across Chemical Synapses",Mi
totic,"Innate Immune System","Diseases of signal transduction by growth factor receptors and second messengers","Infectious disease","Degradation of the extracellular matrix","Base Excision Repair","D
iseases of metabolism","Amyloid fiber formation","Chromosome Maintenance","Signaling by GPCR","Metabolism of lipids","Metabolism of amino acids and derivatives","Platelet homeostasis","Signaling by Nu
clear Receptors","Peptide hormone metabolism","Abacavir transport and metabolism","Post-translational protein modification","Pentose phosphate pathway","Generic Transcription Pathway","Homology Direct
ed Repair","Axon guidance","Neurotransmitter receptors and postsynaptic signal transmission","Mitotic G1 phase and G1/S transition","Toll-like Receptor Cascades","Signaling by NOTCH1 in Cancer","SARS-
CoV Infections","Nucleotide-binding domain","leucine rich repeat containing receptor (NLR) signaling pathways","Activation of Matrix Metalloproteinases","Resolution of Abasic Sites (AP sites)","Diseas
es of carbohydrate metabolism","Telomere Maintenance","GPCR downstream signalling","Signaling by FGFR in disease","Metabolism of steroids","Complement cascade","Nonhomologous End-Joining (NHEJ)","Gluc
ose metabolism","Fatty acid metabolism","Regulation of mitotic cell cycle","Sulfur amino acid metabolism","Platelet calcium homeostasis","ESR-mediated signaling","Incretin synthesis",secretion,"and in
activation","Abacavir transmembrane transport",SUMOylation,"Transcriptional Regulation by TP53","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Semaphorin interactions",
"Activation of NMDA receptors and postsynaptic events","G0 and Early G1","Toll Like Receptor 5 (TLR5) Cascade","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","SARS-CoV-2 Infection",Inflammasom
es,"Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Glycogen storage diseases","Extension of Telomeres","G alpha (i) signalling events","Signaling by FGFR1 in disease","
Regulation of cholesterol biosynthesis by SREBP (SREBF)","EPH-Ephrin signaling","Regulation of Complement cascade",Glycolysis,"Arachidonic acid metabolism","APC/C-mediated degradation of cell cycle pr
oteins","Degradation of cysteine and homocysteine","Reduction of cytosolic Ca++ levels","Extra-nuclear estrogen signaling",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)","SUMO E3 liga
ses SUMOylate target proteins",Gluconeogenesis,"TP53 Regulates Transcription of Cell Death Genes","HDR through Single Strand Annealing (SSA)","Sema4D in semaphorin signaling","Post NMDA receptor activ
ation events","MyD88 cascade initiated on plasma membrane","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","SARS-CoV-2 Genome Replication and Transcription","The NLRP1 inflammasome","PCNA-De
pendent Long Patch Base Excision Repair","Glycogen storage disease type II (GAA)","Telomere Extension By Telomerase","Regulation of TP53 Activity","HDR through Homologous Recombination (HRR)","Visual 
phototransduction","FGFR1 mutant receptor activation","Activation of gene expression by SREBF (SREBP)","EPH-ephrin mediated repulsion of cells","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)"
,"Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Sulfide oxidation to sulfate","SUMOylation of DNA methylation proteins","TP53 Regulates Transcription of Genes Involved
 in Cytochrome C Release","Sema4D mediated inhibition of cell attachment and migration","Activation of AMPK downstream of NMDARs","TAK1 activates NFkB by phosphorylation and activation of IKKs complex
","Replication of the SARS-CoV-2 genome","Regulation of TP53 Activity through Acetylation","Homologous DNA Pairing and Strand Exchange","The canonical retinoid cycle in rods (twilight vision)","Signal
ing by cytosolic FGFR1 fusion mutants","APC/C:Cdc20 mediated degradation of mitotic proteins","MAP kinase activation","Regulation of TP53 Activity through Phosphorylation","PI5P Regulates TP53 Acetyla
tion","Presynaptic phase of homologous DNA pairing and strand exchange","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","MAPK targets/ Nuclear
 events mediated by MAP kinases","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","Activation of the AP-1 family of transcription factors","Mitotic G2-G2/M phases","G2/M Transition","The role of
 GTSE1 in G2/M progression after G2 checkpoint","Muscle contraction","Cardiac conduction","Biological oxidations","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain amino acid
 catabolism","Phase 3 - rapid repolarisation","Diseases of glycosylation","Phase I - Functionalization of compounds","Biosynthesis of DHA-derived SPMs","Diseases associated with glycosylation precurso
r biosynthesis","Ethanol oxidation","Biosynthesis of DPA-derived SPMs","Biosynthesis of maresins","Defective GALK1 can cause Galactosemia II (GALCT2)","Biosynthesis of DPAn-3 SPMs","Biosynthesis of D-
series resolvins","Biosynthesis of maresin-like SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins","Regulation of TP53 Expression and Degradation","Regulation of TP53 Degradation","ERK/MA
PK targets","ERKs are inactivated"}

> <broad_targets>
{ELANE,EP300,FASN,KAT2B,MMP14,MMP2}

> <broad_moa>
{"bacterial DNA gyrase inhibitor"}

> <synonyms>
{"(-)-Epigallocatechin gallate","()Epigallocatechin gallate",EGCG,"Epigallocatechin gallate",989-51-5,989515,"Epigallocatechin 3-gallate","Epigallocatechin 3gallate",Epigallocatechin-3-gallate,Epigall
ocatechin3gallate,"Tea catechin",(-)-Epigallocatechin-3-o-gallate,()Epigallocatechin3ogallate,Epigallocatechin-3-monogallate,Epigallocatechin3monogallate,Teavigo,"(-)-Epigallocatechol galla","()Epigal
locatechol galla",T3807,T2988,S2250,SAM001247031,210239,"(-)-Gallocatechin gallate","(-)-Epigallocatechin Gallate","epigallocatechin-3-monogallate
((-)-Epigallocatechin Gallate)",CPD000449288,EPIGALLOCATECHIN-3-MONOGALLATE}

> <pdid>
PD002148

> <targets>
{"DNA Methyltransferase",HER2,Telomerase,EGFR,"Fatty Acid Synthase",Autophagy,"Endogenous Metabolite",Ferroptosis,HIV,"Mitochondrial Metabolism","Reactive Oxygen Species"}

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

> <pubchem_cids>
{65064}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 45 51  0  0  1  0            999 V2000
   -0.4000    1.1200    0.0000 O   0  0
   -3.3000    2.0800    0.0000 C   0  0
   -4.3700    0.9800    0.0000 C   0  0
   -3.9500   -0.4700    0.0000 C   0  0  1  0  0  0
   -5.0000   -1.5400    0.0000 N   0  0
   -6.5100   -1.1200    0.0000 C   0  0
   -6.9200    0.2800    0.0000 C   0  0
   -5.8400    1.3800    0.0000 C   0  0
   -6.2600    2.8500    0.0000 C   0  0
   -5.2100    3.9300    0.0000 C   0  0
   -5.6275    5.3711    0.0000 O   0  0
   -7.0838    5.7305    0.0000 C   0  0
   -3.7000    3.5300    0.0000 C   0  0
   -2.6448    4.5961    0.0000 O   0  0
   -4.6118   -2.9889    0.0000 C   0  0
   -2.0200   -0.4500    0.0000 C   0  0
   -2.0200   -2.0200    0.0000 C   0  0
   -0.7800   -2.7600    0.0000 C   0  0
   -0.7800   -4.2300    0.0000 C   0  0
    0.4800   -4.9800    0.0000 O   0  0
    1.7300   -4.2600    0.0000 C   0  0
    1.7700   -2.8300    0.0000 C   0  0
    3.0600   -2.1300    0.0000 C   0  0
    4.2600   -2.8700    0.0000 C   0  0
    5.5800   -2.1500    0.0000 C   0  0
    5.7900   -0.4200    0.0000 C   0  0  2  0  0  0
    7.3300   -0.1600    0.0000 N   0  0
    7.8900    1.2400    0.0000 C   0  0
    6.8600    2.4600    0.0000 C   0  0
    5.4200    2.1700    0.0000 C   0  0
    4.8600    0.7600    0.0000 C   0  0
    3.2900    0.5100    0.0000 C   0  0
    2.2900    1.7300    0.0000 C   0  0
    2.9200    3.1100    0.0000 C   0  0
    1.9893    4.2884    0.0000 O   0  0
    2.5428    5.6825    0.0000 C   0  0
    4.4600    3.3900    0.0000 C   0  0
    8.2718   -1.3275    0.0000 C   0  0
    4.2400   -4.3200    0.0000 C   0  0
    2.9600   -5.0100    0.0000 C   0  0
   -2.0200   -4.9500    0.0000 C   0  0
   -2.0030   -6.4513    0.0000 O   0  0
   -3.2929   -7.2170    0.0000 C   0  0
   -3.3000   -4.2300    0.0000 C   0  0
   -3.3000   -2.7600    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13  2  1  0
 13 14  1  0
  5 15  1  0
  4 16  1  6
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 26 25  1  1
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 31 32  1  0
 32 33  2  0
 33  1  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  2  0
 37 30  1  0
 27 38  1  0
 24 39  1  0
 39 40  2  0
 40 21  1  0
 19 41  2  0
 41 42  1  0
 42 43  1  0
 41 44  1  0
 44 45  2  0
 45 17  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23930

> <plate>
PLATE 007

> <well>
A3

> <supplier_cmpd_name>
Fangchinoline

> <ctcr_id>
13572

> <supplier_cmpd_id>
T2809

> <smiles>
O1c2c3[C@@H](N(CCc3cc(OC)c2O)C)Cc2cc(Oc3ccc(C[C@@H]4N(CCc5c4cc1c(OC)c5)C)cc3)c(OC)cc2

> <pd_targets>
{RORC,GAA}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Nuclear receptor",Hydrolase,"Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3
"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","3.2.1.- Glycosidases","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Gene expression (Transcription)",Disease,"RNA Polymerase II Transcription","Diseases of metabolism","Generic Transcription Pathway","Diseases of carbohydrate metabolism","Transcriptional regulation 
by RUNX3","Glycogen storage diseases","RUNX3 Regulates Immune Response and Cell Migration","Glycogen storage disease type II (GAA)"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Fangchinoline,(+)-Fangchinoline,(+)Fangchinoline,(+)-Limacine,(+)Limacine,436-77-1,436771,7-O-Demethyltetrandrine,7ODemethyltetrandrine,Menisidine,UNII-953592C3ZB,UNII953592C3ZB,NSC77036,MLS000728580
,CHEMBL504256,NSC-77036,953592C3ZB,SMR000445631,Limacine,"NSC 77036","Fangchinoline (6CI,7CI,8CI)",33889-68-8,33889688,(1-b,(1b,T2809,T3122}

> <pdid>
PD056231

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

> <classes>
{Angiogenesis,Cytoskeletal Signaling,Anti-infection,Apoptosis,Autophagy,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{73481}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 14 15  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11  5  2  0
 11 12  1  0
 12 13  2  0
 13  3  1  0
 13 14  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23931

> <plate>
PLATE 007

> <well>
A4

> <supplier_cmpd_name>
Scopoletin

> <ctcr_id>
1099

> <supplier_cmpd_id>
T2984

> <smiles>
COc1cc2C=CC(=O)Oc2cc1O

> <pd_targets>
{HSD17B10,HIF1A,HPGD,CA7,AKR1B1,CASP7,LEF,CA1,CA12,KDM4E,GLA,CASP1,CA9,ALDH1A1,GAA,IMPA1,CA13,ERAP1,RECQL,GFER,KMT2A,MEN1,CYP1A2,ACHE,ALOX15}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Epigenetic regulator",Oxidoreductase,Lyase,Protease,Eraser,Hydrolase,Reader,"Cytochrome P450","Cysteine protease","Metallo protease","Lysine demethylase",Bromodomain,"C
ytochrome P450 family 1","Cysteine protease CD clan","Metallo protease MAE clan","Jumonji domain-containing","Cysteine protease CA clan","Cytochrome P450 family 1A","Cysteine protease C14 family","Met
allo protease M34 family","Cysteine protease C1A family","Metallo protease M1 family","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover","Carbonic anhydrases","1.-.-.- Oxidoreductases","Peptidases and proteinases","Chromatin modifying enzymes","3.2.1.- Glycosidases","Inositol phosphate turnover","Cytochro
me P450","Acetylcholine turnover","Prostaglandin synthases","CD: Cysteine (C) Peptidases","1.14.11.- Histone demethylases","Inositol monophosphatase","MA: Metallo (M) Peptidases","CYP1 family",Lipoxyg
enases,"C14: Caspase","M1: Aminopeptidase N"}

> <pathway_reactome>
{Metabolism,"Cellular responses to external stimuli","Programmed Cell Death",Disease,"Immune System","Gene expression (Transcription)","Protein localization","Metabolism of amino acids and derivatives
","Cellular responses to stress","Metabolism of lipids","Reversible hydration of carbon dioxide",Apoptosis,"Infectious disease","Cytokine Signaling in Immune system","RNA Polymerase II Transcription",
"Biological oxidations","Diseases of metabolism","Inositol phosphate metabolism","Adaptive Immune System","Mitochondrial protein import","Branched-chain amino acid catabolism","Cellular response to hy
poxia","Biosynthesis of specialized proresolving mediators (SPMs)","Metabolism of steroids","Intrinsic Pathway for Apoptosis","Uptake and actions of bacterial toxins","Signaling by Interleukins","Sphi
ngolipid metabolism","Generic Transcription Pathway","Phase I - Functionalization of compounds","Diseases of carbohydrate metabolism","Synthesis of IP2",IP,"and Ins in the cytosol","Class I MHC mediat
ed antigen processing & presentation","Phospholipid metabolism","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Biosynthesis of DHA-derived SPMs","Metabolism of steroid hor
mones","Apoptotic factor-mediated response","Uptake and function of anthrax toxins","Interleukin-12 family signaling","Glycosphingolipid metabolism","Transcriptional Regulation by TP53","Regulation of
 gene expression by Hypoxia-inducible Factor","Ethanol oxidation","Glycogen storage diseases","Antigen Presentation: Folding","assembly and peptide loading of class I MHC","Cytochrome P450 - arranged 
by substrate type","Glycerophospholipid biosynthesis","Biosynthesis of DPA-derived SPMs","Biosynthesis of D-series resolvins","Pregnenolone biosynthesis","Cytochrome c-mediated apoptotic response","In
terleukin-12 signaling","TP53 Regulates Transcription of Cell Death Genes","Glycogen storage disease type II (GAA)",Xenobiotics,"Synthesis of PC","Biosynthesis of DPAn-3 SPMs","Activation of caspases 
through apoptosome-mediated cleavage","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","TP53 Regulates Transcription of Caspase Activators and Caspases","Aromatic a
mines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of DPAn-3-derived protectins and resolvins"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{92-61-5,92615,"Gelseminic acid",7-Hydroxy-6-methoxy-2H-chromen-2-one,7Hydroxy6methoxy2Hchromen2one,6-Methylesculetin,6Methylesculetin,"Chrysatropic acid",7-Hydroxy-6-methoxycoumarin,7Hydroxy6methoxyc
oumarin,Murrayetin,Scopoletine,Scopoletol,Escopoletin,"2H-1-Benzopyran-2-one, 7-hydroxy-6-methoxy-","2H1Benzopyran2one, 7hydroxy6methoxy",6-O-Methyles,6OMethyles,T2984,1502242,Scopoletin,SCOPOLETIN}

> <pdid>
PD001341

> <targets>
{"Immunology & Inflammation related"}

> <classes>
{anticoagulant,"NO synthesis (inducible) inhibitor"}

> <pubchem_cids>
{5280460}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  3
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  5
   -2.5951   -3.0031    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
M  CHG  2   2   1   9  -1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23932

> <plate>
PLATE 007

> <well>
A5

> <supplier_cmpd_name>
Trigonelline

> <ctcr_id>
2878

> <supplier_cmpd_id>
T2887

> <smiles>
C[n+]1cccc(c1)C([O-])=O

> <pd_targets>
{AMPC,ALD}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Trigonelline,535-83-1,535831,Trigenolline,Caffearine,Gynesine,N-Methylnicotinate,NMethylnicotinate,1-methylpyridinium-3-carboxylate,1methylpyridinium3carboxylate,"Betaine nicotinate",Coffearine,Trigo
nellin,Coffearin,"Betain nicotinate",1-Methylpyridinio-3-carboxylate,1Methylpyridinio3carboxylate,Caffearin,"Nicotinic acid N-m","Nicotinic acid Nm",T2887,1500880,TRIGONELLINE}

> <pdid>
PD001536

> <targets>
{Apoptosis,Endogenous Metabolite,Ferroptosis}

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

> <pubchem_cids>
{5570}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 26 29  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -7.7942    1.4999    0.0000 C   0  0
   -7.7943    2.9999    0.0000 C   0  0
   -9.0956    3.7477    0.0000 O   0  0
  -10.3935    2.9958    0.0000 C   0  0
   -6.4952    3.7500    0.0000 C   0  0
   -6.4983    5.2508    0.0000 O   0  0
   -7.7984    5.9989    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 13 12  1  6
 13  8  1  0
 13 14  1  0
 14  5  2  0
 14 15  1  0
 15 16  2  0
 16  3  1  0
 16 17  1  0
 17 18  1  0
 11 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 24 10  1  0
 24 25  1  0
 25 26  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23933

> <plate>
PLATE 007

> <well>
A6

> <supplier_cmpd_name>
Tetrahydropalmatine hydrochloride

> <ctcr_id>
7214

> <supplier_cmpd_id>
T2917

> <smiles>
COc1cc2CCN3Cc4c(C[C@H]3c2cc1OC)ccc(OC)c4OC

> <pd_targets>
{TSHR,LMNA,LEF,SIGMAR1,CYP3A4,F3,DRD3,DRD2,DRD5}

> <pathway_gtopdb>
{"Membrane receptor","Other nuclear protein",Enzyme,"Family A G protein-coupled receptor",Protease,"Cytochrome P450","Peptide receptor (family A GPCR)","Metallo protease","Cytochrome P450 family 3","S
mall molecule receptor (family A GPCR)","Glycohormone receptor","Metallo protease MAE clan","Cytochrome P450 family 3A","Monoamine receptor","Metallo protease M34 family","Cytochrome P450 3A4","Dopami
ne receptor"}

> <pathway_chembl>
{Receptors,"Other protein targets",Enzymes,"G protein-coupled receptors","Sigma receptors","Cytochrome P450","Glycoprotein hormone receptors","CYP3 family","Dopamine receptors"}

> <pathway_reactome>
{Disease,"Cell Cycle",Metabolism,"Signal Transduction","Infectious disease",Mitotic,"Metabolism of lipids","Signaling by Receptor Tyrosine Kinases","Signaling by GPCR","Leishmania infection","M Phase"
,"Uptake and actions of bacterial toxins","SARS-CoV Infections","Biosynthesis of specialized proresolving mediators (SPMs)","Signaling by NTRKs","GPCR ligand binding","Leishmania parasite growth and s
urvival","Mitotic Metaphase and Anaphase","Uptake and function of anthrax toxins","Potential therapeutics for SARS","Biosynthesis of DHA-derived SPMs","Signaling by NTRK1 (TRKA)","Class A/1 (Rhodopsin
-like receptors)","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","Biosynthesis of maresins","Nuclear Events (kinase and transcription factor activation)","Amin
e ligand-binding receptors","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Biosynthesis of maresin-like SPMs","NGF-stimulated transcription","Dopamine re
ceptors","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{DRD1,DRD2,DRD3,HTR1A}

> <broad_moa>
{"serotonin receptor agonist"}

> <synonyms>
{tetrahydropalmatine,Rotundine,l-Tetrahydropalmatine,lTetrahydropalmatine,483-14-7,483147,(-)-Tetrahydropalmatine,()Tetrahydropalmatine,(S)-Tetrahydropalmatine,(S)Tetrahydropalmatine,Gindarine,Hyndari
ne,Caseanine,(S)-(-)-tetrahydropalmatine,(S)()tetrahydropalmatine,UNII-3X69CO5I79,UNII3X69CO5I79,CHEBI:16563,3X69CO5I79,2,3,9,10-tetramethoxy-13aalpha-berbine,10tetramethoxy13aalphaberbine,T2917,T2714
,T2793,S2437,"Tetrahydropalmatine hydrochloride",Tetrahydropalmatine}

> <pdid>
PD001244

> <targets>
{Dopamine Receptor,Apoptosis}

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

> <pubchem_cids>
{72301}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 75 82  0  0  1  0            999 V2000
   -1.6949   -9.1744    0.0000 C   0  0  2  0  0  0
   -3.1646   -8.8742    0.0000 C   0  0  2  0  0  0
   -3.6395   -7.4514    0.0000 C   0  0  1  0  0  0
   -2.6447   -6.3287    0.0000 C   0  0  2  0  0  0
   -1.1749   -6.6288    0.0000 C   0  0  1  0  0  0
   -0.7001   -8.0518    0.0000 O   0  0
   -0.1818   -5.5036    0.0000 O   0  0
    1.2895   -5.8001    0.0000 C   0  0
    0.2963   -6.9242    0.0000 C   0  0
    1.7650   -7.2236    0.0000 C   0  0
    0.7707   -8.3478    0.0000 C   0  0
    1.2462   -9.7713    0.0000 C   0  0
    0.2519  -10.8955    0.0000 C   0  0
    0.7272  -12.3182    0.0000 C   0  0
   -0.7280  -10.6960    0.0000 C   0  0
    2.2809   -4.6766    0.0000 C   0  0  1  0  0  0
    1.9492   -3.2138    0.0000 C   0  0
    3.2380   -2.4463    0.0000 C   0  0
    4.3508   -3.4433    0.0000 C   0  0  1  0  0  0
    5.8392   -3.2568    0.0000 C   0  0  2  0  0  0
    6.4219   -1.8746    0.0000 C   0  0
    7.9102   -1.6882    0.0000 C   0  0
    8.8159   -2.8839    0.0000 C   0  0  1  0  0  0
   10.3043   -2.6974    0.0000 C   0  0
   11.2099   -3.8932    0.0000 C   0  0  2  0  0  0
   10.6272   -5.2754    0.0000 C   0  0
    9.1388   -5.4618    0.0000 C   0  0
    8.2332   -4.2661    0.0000 C   0  0  2  0  0  0
    6.7448   -4.4525    0.0000 C   0  0  1  0  0  0
    6.1621   -5.8347    0.0000 C   0  0
    4.6737   -6.0212    0.0000 C   0  0  2  0  0  0
    3.7681   -4.8255    0.0000 C   0  0  2  0  0  0
    4.0910   -7.4034    0.0000 O   0  0
    7.6505   -5.6483    0.0000 C   0  0
   12.6987   -3.7036    0.0000 O   0  0
   13.2798   -2.3198    0.0000 C   0  0  1  0  0  0
   14.7675   -2.1281    0.0000 C   0  0  1  0  0  0
   15.3455   -0.7439    0.0000 C   0  0  2  0  0  0
   14.4357    0.4487    0.0000 C   0  0  1  0  0  0
   12.9480    0.2571    0.0000 C   0  0  2  0  0  0
   12.3700   -1.1271    0.0000 O   0  0
   12.0401    1.4522    0.0000 C   0  0
   12.6200    2.8356    0.0000 O   0  0
   15.0136    1.8329    0.0000 O   0  0
   16.8332   -0.5523    0.0000 O   0  0
   15.6754   -3.3232    0.0000 O   0  0
   15.0952   -4.7074    0.0000 C   0  0  1  0  0  0
   16.0009   -5.9031    0.0000 C   0  0  1  0  0  0
   15.4182   -7.2854    0.0000 C   0  0  2  0  0  0
   13.9298   -7.4719    0.0000 C   0  0  1  0  0  0
   13.0242   -6.2762    0.0000 C   0  0  2  0  0  0
   13.6068   -4.8939    0.0000 O   0  0
   11.5353   -6.4658    0.0000 C   0  0
   10.9547   -7.8489    0.0000 O   0  0
   13.3472   -8.8541    0.0000 O   0  0
   16.3239   -8.4811    0.0000 O   0  0
   17.4892   -5.7167    0.0000 O   0  0
    9.3706   -1.5234    0.0000 C   0  0
   11.7966   -2.5460    0.0000 C   0  0
    5.2354   -2.4597    0.0000 C   0  0
    4.6491   -2.4888    0.0000 C   0  0
   -2.9613   -5.3802    0.0000 O   0  0
   -4.6192   -7.2513    0.0000 O   0  0
   -4.1594   -9.9969    0.0000 O   0  0
   -1.2227  -10.5990    0.0000 C   0  0
   -2.2197  -11.7209    0.0000 O   0  0
   -1.7475  -13.1455    0.0000 C   0  0  2  0  0  0
   -0.3242  -13.5769    0.0000 O   0  0
   -0.3122  -15.0769    0.0000 C   0  0  2  0  0  0
   -1.7351  -15.5518    0.0000 C   0  0  1  0  0  0
   -2.6264  -14.3453    0.0000 C   0  0  1  0  0  0
   -4.1264  -14.3483    0.0000 O   0  0
   -2.1873  -16.9820    0.0000 O   0  0
    0.9086  -15.9454    0.0000 C   0  0
    2.2732  -15.3224    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  6
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
 16  8  1  1
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 23 22  1  1
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
 28 29  1  0
 29 20  1  0
 29 30  1  1
 30 31  1  0
 32 31  1  6
 32 16  1  0
 32 19  1  0
 31 33  1  1
 28 34  1  1
 25 35  1  1
 36 35  1  6
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 36  1  0
 40 42  1  6
 42 43  1  0
 39 44  1  1
 38 45  1  6
 37 46  1  1
 47 46  1  1
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 47  1  0
 51 53  1  1
 53 54  1  0
 50 55  1  6
 49 56  1  1
 48 57  1  6
 24 58  1  0
 24 59  1  0
 20 60  1  1
 19 61  1  6
  4 62  1  1
  3 63  1  6
  2 64  1  1
  1 65  1  6
 65 66  1  0
 67 66  1  6
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 67  1  0
 71 72  1  1
 70 73  1  6
 69 74  1  1
 74 75  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23934

> <plate>
PLATE 007

> <well>
A7

> <supplier_cmpd_name>
Ginsenoside Rc

> <ctcr_id>
11155

> <supplier_cmpd_id>
T2720

> <smiles>
[C@H]1([C@H]([C@@H]([C@H]([C@@H](O1)OC(C)(CCC=C(C)C)[C@H]1CC[C@]2([C@@]3(CC[C@H]4C([C@H](CC[C@@]4([C@H]3C[C@H]([C@H]12)O)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O
1)CO)O)O)O)(C)C)C)C)O)O)O)CO[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO

> <pd_targets>
{PRKAA2,PRKAB1,PRKAG1,SLCO1B3}

> <pathway_gtopdb>
{Enzyme,Transporter,Kinase,"Electrochemical transporter","Protein Kinase","SLC superfamily of solute carriers","CAMK protein kinase group","SLC21/SLCO family of organic anion transporting polypeptides
","CAMK protein kinase CAMK1 family","CAMK protein kinase AMPK subfamily"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLCO family of organic anion transporting polypeptides"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of steroids","Bile acid and bile salt metabolism","Recycling of bile acids and salts"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{T2720,"Ginsenoside Rc"}

> <pdid>
PD012060

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{132399057}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 29 33  0  0  1  0            999 V2000
    4.0169    2.7890    0.0000 C   0  0
    2.5574    2.4428    0.0000 C   0  0  1  0  0  0
    2.1287    1.0052    0.0000 C   0  0  1  0  0  0
    3.0157    0.0000    0.0000 C   0  0  1  0  0  0
    2.1287   -1.3994    0.0000 C   0  0
    0.7096   -0.9264    0.0000 C   0  0  2  0  0  0
    0.7096    0.5322    0.0000 C   0  0  2  0  0  0
   -0.5322    1.2812    0.0000 C   0  0
   -1.8331    0.5322    0.0000 C   0  0
   -1.8528   -0.8870    0.0000 C   0  0  2  0  0  0
   -0.5322   -1.6754    0.0000 C   0  0  1  0  0  0
   -0.5322   -3.1734    0.0000 C   0  0
   -1.8331   -3.9027    0.0000 C   0  0
   -3.1340   -3.1734    0.0000 C   0  0  2  0  0  0
   -3.1340   -1.6754    0.0000 C   0  0  1  0  0  0
   -3.1340    0.0394    0.0000 C   0  0
   -4.4151   -0.9264    0.0000 C   0  0
   -5.6963   -1.6754    0.0000 C   0  0
   -5.6963   -3.1734    0.0000 C   0  0  1  0  0  0
   -4.4151   -3.9027    0.0000 C   0  0
   -3.0984   -4.6211    0.0000 C   0  0
   -5.7318   -4.6213    0.0000 C   0  0
   -6.9921   -3.9307    0.0000 N   0  0
   -8.2957   -3.1885    0.0000 C   0  0
    0.8750    2.0230    0.0000 C   0  0
    0.8750   -2.4172    0.0000 C   0  0
    4.5110    0.1184    0.0000 O   0  0
    1.5276    3.5346    0.0000 N   0  0
    1.9571    4.9718    0.0000 C   0  0
  2  1  1  1
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  3  1  0
  7  8  1  0
  8  9  1  0
 10  9  1  6
 10 11  1  0
 11  6  1  0
 11 12  1  6
 12 13  1  0
 14 13  1  1
 14 15  1  0
 15 10  1  0
 15 16  1  1
 16 10  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 14  1  0
 20 21  1  0
 20 22  1  0
 19 23  1  1
 23 24  1  0
  7 25  1  1
  6 26  1  6
  4 27  1  6
  2 28  1  0
 28 29  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23935

> <plate>
PLATE 007

> <well>
A8

> <supplier_cmpd_name>
Cyclovirobuxin D

> <ctcr_id>
13714

> <supplier_cmpd_id>
T2974

> <smiles>
C[C@@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC[C@]13[C@H]2CC[C@@H]2[C@]1(C3)CC[C@@H](C2(C)C)NC)C)C)O)NC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"calcium channel modulator"}

> <synonyms>
{"Cyclovirobuxine D",Cyclovirobuxine,"Cyclovirobuxin D",Bebuxine,860-79-7,860797,"NSC 91722",UNII-51GY352868,UNII51GY352868,51GY352868,CVB-D,CVBD,C26H46N2O,Cyclovirobuxine-D,CyclovirobuxineD,"Cyclovir
obuxin D (Bebuxine)",SCHEMBL3385409,CHEMBL3348842,HY-N0107,HYN0107,NSC91722,ZINC4919236,MFCD,T2974}

> <pdid>
PD056501

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{260439}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  3
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2982   -3.7531    0.0000 O   0  0
    1.2961   -5.2531    0.0000 C   0  0
   -1.3021   -5.2508    0.0000 O   0  0
   -2.6022   -5.9990    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.6004    5.9977    0.0000 O   0  0
   -3.8983    5.2459    0.0000 C   0  0
    0.0000    7.5000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  1  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
  8 13  1  0
 13 14  1  0
  3 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18  2  1  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 15  1  0
 21 23  1  0
 23 24  1  0
 20 25  1  0
M  CHG  1   2   1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23936

> <plate>
PLATE 007

> <well>
A9

> <supplier_cmpd_name>
Jatrorrhizine hydrochloride

> <ctcr_id>
11789

> <supplier_cmpd_id>
T2986

> <smiles>
c1[n+]2c(cc3ccc(c(c13)OC)OC)c1c(CC2)cc(c(c1)OC)O

> <pd_targets>
{NA,KDM4E,LMNA,POLB,CYP3A4,ALD,GAA,RAD52,MAPT,RORC}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other nuclear protein","Other cytosolic protein","Transcription factor",Hydrolase,Eraser,"Cytochrome P450","Nuclear receptor","Lysine demethylase","Cytochrome P450 fami
ly 3","Nuclear hormone receptor subfamily 1","Jumonji domain-containing","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 3A4","Nuclear hormone receptor subf
amily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","Cytochrome P450","3.2.1.- Glycosidases","Nuclear hormone receptors","1.14.11.- Histone demethylases","CYP3 family","1F. Retinoic acid-related orphans"
}

> <pathway_reactome>
{"Cell Cycle","DNA Repair",Metabolism,Disease,"Neuronal System","Gene expression (Transcription)",Mitotic,"Base Excision Repair","Metabolism of lipids","Diseases of metabolism","DNA Double-Strand Brea
k Repair","Transmission across Chemical Synapses","RNA Polymerase II Transcription","M Phase","Resolution of Abasic Sites (AP sites)","Biosynthesis of specialized proresolving mediators (SPMs)","Disea
ses of carbohydrate metabolism","Homology Directed Repair","Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway","Mitotic Metaphase and Anaphase","Resolutio
n of AP sites via the multiple-nucleotide patch replacement pathway","Biosynthesis of DHA-derived SPMs","Glycogen storage diseases","HDR through Homologous Recombination (HRR) or Single Strand Anneali
ng (SSA)","Activation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX3","Mitotic Anaphase","PCNA-Dependent Long Patch Base Excision Repair","Biosynthesis of maresins","G
lycogen storage disease type II (GAA)","HDR through Single Strand Annealing (SSA)","Post NMDA receptor activation events","RUNX3 Regulates Immune Response and Cell Migration","Nuclear Envelope (NE) Re
assembly","Biosynthesis of maresin-like SPMs","Activation of AMPK downstream of NMDARs","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Jatrorrhizine,3621-38-3,3621383,neprotin,Yatrorizine,jateorrhizine,"2,9,10-trimethoxy-5,6-dihydroisoquinolino(2,1-b)isoquinolin-7-ium-3-ol","2,9,10trimethoxy5,6dihydroisoquinolino(2,1b)isoquinolin7iu
m3ol",UNII-091S1F8V5Q,UNII091S1F8V5Q,"3-Hydroxy-2,9,10-trimethoxy-5,6-dihydroisoquinolino(3,2-a)isoquinolin-7-ium","3Hydroxy2,9,10trimethoxy5,6dihydroisoquinolino(3,2a)isoquinolin7ium",CHEBI:6087,CHEM
,T3933,T2986,"Jatrorrhizine hydrochloride"}

> <pdid>
PD065121

> <targets>
{MAO-A,MAO-B}

> <classes>
{Metabolism}

> <pubchem_cids>
{72323}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 25 27  0  0  1  0            999 V2000
    3.8794    3.7535    0.0000 O   0  0
    5.1821    3.0099    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0  1  0  0  0
    3.8939    0.7546    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0  1  0  0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3032   -3.7490    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0  2  0  0  0
    5.2059   -2.9909    0.0000 O   0  0
    6.4972   -0.7364    0.0000 C   0  0  1  0  0  0
    7.7988   -1.4819    0.0000 O   0  0
    6.4920    0.7636    0.0000 C   0  0  2  0  0  0
    7.7884    1.5180    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  6
  7  6  1  1
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 10  1  0
 16 17  1  0
 17  7  1  0
 17 18  1  6
 18 19  2  0
  5 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  6
 22 24  1  0
 24  3  1  0
 24 25  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23937

> <plate>
PLATE 007

> <well>
A10

> <supplier_cmpd_name>
Gentiopicrin

> <ctcr_id>
5175

> <supplier_cmpd_id>
T2770

> <smiles>
OC[C@H]1O[C@@H](O[C@@H]2OC=C3C(=O)OCC=C3[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{GRIN2B}

> <broad_moa>
{"glutamate receptor downregulator"}

> <synonyms>
{Gentiopicroside,Gentiopicrin,20831-76-9,20831769,UNII-0WE09Z21RC,UNII0WE09Z21RC,0WE09Z21RC,CHEBI:5321,"Gentiopicroside, >=98 (HPLC)","Gentiopicrin,(S)",MLS002473254,SCHEMBL154304,CHEMBL508320,MEGxp0_
000872,MEGxp0000872,MEGxp0-000872,"MEGxp0 000872",POLYPROPYLENEGLYCOL4000,ACon1_001284,ACon1001284,ACon1-001284,"ACon1 001284",DTXSID40878043,HMS21,T2770,1504604,GENTIOPICROSIDE}

> <pdid>
PD039996

> <targets>
{Cytochrome P450,HCV}

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

> <pubchem_cids>
{88708}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 15 16  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11  5  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14  3  1  0
 14 15  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23938

> <plate>
PLATE 007

> <well>
A11

> <supplier_cmpd_name>
Fraxetin

> <ctcr_id>
2405

> <supplier_cmpd_id>
T2909

> <smiles>
COc1cc2C=CC(=O)Oc2c(O)c1O

> <pd_targets>
{FFP,KDM4E,CA1,HPGD,CA12,CA7,HSD17B10,CA9,IMPA1,ALOX15,ALD,ALDH1A1,CASP1,MAPT,CA13,CASP7,SMN1,MAPK1,LEF,CYP2C9,CA2,CYP2C19,KMT2A,MEN1,TDP1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other cytosolic protein",Transferase,Eraser,Lyase,Oxidoreductase,Hydrolase,Protease,Reader,Kinase,"Cytochrome P450","Lysine demethylase","Cysteine protease","Methyl-lys
ine/arginine binding protein","Protein Kinase","Metallo protease","Cytochrome P450 family 2",Bromodomain,"Jumonji domain-containing","Cysteine protease CD clan","Tudor domain","CMGC protein kinase gro
up","Metallo protease MAE clan","Cytochrome P450 family 2C","Cysteine protease C14 family","CMGC protein kinase MAPK family","Metallo protease M34 family","Cytochrome P450 2C9","Cytochrome P450 2C19",
"CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Carbonic anhydrases","Eicosanoid turnover","Inositol phosphate turnover","Peptidases and proteinases","Kinases (EC 2.7.x.x)","Cytochrome P450","1.14.11.- Histon
e demethylases","Prostaglandin synthases","Inositol monophosphatase",Lipoxygenases,"CD: Cysteine (C) Peptidases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP2 family: drug metabolising subset"
,"C14: Caspase","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Immune System",Metabolism,"Cellular responses to external stimuli","Gene expression (Transcription)","Neuronal System","Programmed Cell Death","Metabolism of RNA",Disease,"Transport of small molecul
es","DNA Repair","Cytokine Signaling in Immune system","Metabolism of lipids","Reversible hydration of carbon dioxide","Metabolism of amino acids and derivatives","Cellular responses to stress","Inosi
tol phosphate metabolism","Biological oxidations","RNA Polymerase II Transcription","Transmission across Chemical Synapses",Apoptosis,"Metabolism of non-coding RNA","Innate Immune System","Infectious 
disease","O2/CO2 exchange in erythrocytes","DNA Double-Strand Break Repair","Signaling by Interleukins","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain amino acid catabolis
m","Cellular response to hypoxia","Synthesis of IP2",IP,"and Ins in the cytosol","Phase I - Functionalization of compounds","Generic Transcription Pathway","Neurotransmitter receptors and postsynaptic
 signal transmission","Intrinsic Pathway for Apoptosis","snRNP Assembly","Toll-like Receptor Cascades","Uptake and actions of bacterial toxins","Erythrocytes take up carbon dioxide and release oxygen"
,"Nonhomologous End-Joining (NHEJ)","Interleukin-12 family signaling","Biosynthesis of DHA-derived SPMs","Regulation of gene expression by Hypoxia-inducible Factor","Biosynthesis of DPA-derived SPMs",
"Ethanol oxidation","Transcriptional Regulation by TP53","Activation of NMDA receptors and postsynaptic events","Apoptotic factor-mediated response","Toll Like Receptor 5 (TLR5) Cascade","Uptake and f
unction of anthrax toxins","Cytochrome P450 - arranged by substrate type","Interleukin-12 signaling","Biosynthesis of D-series resolvins","Biosynthesis of DPAn-3 SPMs","TP53 Regulates Transcription of
 Cell Death Genes","Post NMDA receptor activation events","Cytochrome c-mediated apoptotic response","MyD88 cascade initiated on plasma membrane",Xenobiotics,"Gene and protein expression by JAK-STAT s
ignaling after Interleukin-12 stimulation","Biosynthesis of DPAn-3-derived protectins and resolvins","TP53 Regulates Transcription of Caspase Activators and Caspases","Activation of AMPK downstream of
 NMDARs","Activation of caspases through apoptosome-mediated cleavage","MAP kinase activation","CYP2E1 reactions","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are in
activated"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{s9503,STL564671,"Coumarin, 7,8-dihydroxy-6-methoxy-","Coumarin, 7,8dihydroxy6methoxy",AKOS000277991,Fraxetin,574-84-5,574845,"7,8-Dihydroxy-6-methoxycoumarin","7,8Dihydroxy6methoxycoumarin","7,8-Dihy
droxy-6-methoxy-2H-chromen-2-one","7,8Dihydroxy6methoxy2Hchromen2one","7,8-dihydroxy-6-methoxychromen-2-one","7,8dihydroxy6methoxychromen2one",2H-1-Benzopyran-2-one,2H1Benzopyran2one,7,8-dihydroxy-6-m
etho,8dihydroxy6metho,T2909,1504069,FRAXETIN}

> <pdid>
PD056320

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5273569}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 65 71  0  0  1  0            999 V2000
    1.2889   -5.8027    0.0000 C   0  0  1  0  0  0
    2.2806   -4.6772    0.0000 C   0  0  1  0  0  0
    3.7511   -4.9733    0.0000 C   0  0  2  0  0  0
    4.2300   -6.3948    0.0000 C   0  0  1  0  0  0
    3.2383   -7.5202    0.0000 C   0  0  2  0  0  0
    1.7678   -7.2242    0.0000 O   0  0
    3.7204   -8.9416    0.0000 C   0  0
    2.7318  -10.0697    0.0000 O   0  0
    5.7005   -6.6908    0.0000 O   0  0
    4.4122   -4.2230    0.0000 O   0  0
    1.9614   -3.7296    0.0000 O   0  0
   -0.1818   -5.5036    0.0000 O   0  0
   -0.6590   -4.0805    0.0000 C   0  0  1  0  0  0
    0.8112   -4.3783    0.0000 C   0  0
   -2.1306   -3.7857    0.0000 C   0  0
   -3.1224   -4.9120    0.0000 C   0  0
   -4.5940   -4.6171    0.0000 C   0  0
   -5.5859   -5.7435    0.0000 C   0  0
   -7.0566   -5.4488    0.0000 C   0  0
   -5.2661   -6.6910    0.0000 C   0  0
    0.3326   -2.9571    0.0000 C   0  0  1  0  0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0  1  0  0  0
    1.2990    3.7500    0.0000 C   0  0  1  0  0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0  2  0  0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2991    2.2500    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
    2.5800    4.4696    0.0000 C   0  0
    1.2638    6.7496    0.0000 C   0  0
    3.8994    3.7478    0.0000 O   0  0
    5.1980    2.9955    0.0000 C   0  0  1  0  0  0
    6.4997    3.7410    0.0000 C   0  0  1  0  0  0
    7.7962    2.9865    0.0000 C   0  0  2  0  0  0
    7.7910    1.4865    0.0000 C   0  0  1  0  0  0
    6.4894    0.7410    0.0000 C   0  0  2  0  0  0
    5.1929    1.4955    0.0000 O   0  0
    6.4873   -0.7598    0.0000 C   0  0
    7.7848   -1.5125    0.0000 O   0  0
    9.0874    0.7320    0.0000 O   0  0
    9.0978    3.7320    0.0000 O   0  0
    6.5019    5.2418    0.0000 O   0  0
    5.2037    5.9949    0.0000 C   0  0  1  0  0  0
    5.2036    7.4949    0.0000 C   0  0  1  0  0  0
    3.9046    8.2450    0.0000 C   0  0  2  0  0  0
    2.6056    7.4950    0.0000 C   0  0  1  0  0  0
    2.6055    5.9950    0.0000 C   0  0
    3.9045    5.2450    0.0000 O   0  0
    1.3065    8.2450    0.0000 O   0  0
    3.9047    9.7450    0.0000 O   0  0
    6.5027    8.2449    0.0000 O   0  0
    2.1651    0.2500    0.0000 C   0  0
    2.2090   -0.3353    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  1
  7  8  1  0
  4  9  1  6
  3 10  1  1
  2 11  1  6
  1 12  1  1
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
 13 21  1  0
 21 22  1  6
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  6
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 28  1  0
 33 34  1  0
 34 25  1  0
 34 35  1  6
 35 36  1  0
 37 36  1  1
 37 21  1  0
 37 24  1  0
 36 38  1  6
 33 39  1  6
 30 40  1  6
 29 41  1  0
 29 42  1  0
 27 43  1  1
 44 43  1  1
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 44  1  0
 48 50  1  1
 50 51  1  0
 47 52  1  6
 46 53  1  1
 45 54  1  6
 55 54  1  6
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 55  1  0
 58 61  1  1
 57 62  1  6
 56 63  1  1
 25 64  1  6
 24 65  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23939

> <plate>
PLATE 007

> <well>
B2

> <supplier_cmpd_name>
Notoginsenoside R1

> <ctcr_id>
11889

> <supplier_cmpd_id>
T2961

> <smiles>
[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@](C)(CCC=C(C)C)[C@H]1CC[C@]2([C@@]3(C[C@@H]([C@H]4C([C@H](CC[C@@]4([C@H]3C[C@H]([C@H]12)O)C)O)(C)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1
[C@@H]([C@H]([C@@H](CO1)O)O)O)C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Notoginsenoside R1",80418-24-2,80418242,notoginsenoside-R1,notoginsenosideR1,"Sanchinoside R1",UNII-Z62692362Z,UNIIZ62692362Z,CHEBI:77149,MFCD00210535,Z62692362Z,"O-Acetylseudolaric acid C","OAcetyl
seudolaric acid C",CHEMBL507115,C47H80O18,"(20S)-ginsenoside R1","(20S)ginsenoside R1","HSDB 8111",HY-N0615,HYN0615,s3785,AKOS02531147,T2961}

> <pdid>
PD056363

> <targets>
{Others,ERK1,ERK2}

> <classes>
{MAPK}

> <pubchem_cids>
{441934}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 14 16  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.4133    1.7530    0.0000 C   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -0.3115    2.9665    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  3  1  0
  4  8  1  0
  8  9  2  0
  9  1  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14  8  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23940

> <plate>
PLATE 007

> <well>
B3

> <supplier_cmpd_name>
Isopsoralen

> <ctcr_id>
13352

> <supplier_cmpd_id>
T2875

> <smiles>
c1cc2c(cco2)c2c1ccc(=O)o2

> <pd_targets>
{ACHE,MAOA,NFKB1,MAOB}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein",Hydrolase,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Acetylcholine turnover","Catecholamine turnover"}

> <pathway_reactome>
{Metabolism,"Immune System","Metabolism of lipids","Biological oxidations","Cytokine Signaling in Immune system","Phospholipid metabolism","Phase I - Functionalization of compounds","Signaling by Inte
rleukins","Glycerophospholipid biosynthesis","Amine Oxidase reactions","Interleukin-1 family signaling","Synthesis of PC","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","In
terleukin-1 signaling","MAP3K8 (TPL2)-dependent MAPK1/3 activation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Angelicin,ISOPSORALEN,523-50-2,523502,"2H-Furo(2,3-H)chromen-2-one","2HFuro(2,3H)chromen2one","furo(2,3-h)chromen-2-one","furo(2,3h)chromen2one",Angecin,"2-Oxo-(2H)-furo(2,3-h)-1-benzopyran","2Oxo(2H
)furo(2,3h)1benzopyran",Isopsoralin,"Furo(2,3-h)coumarin","Furo(2,3h)coumarin",Angelecin,"Angelicin (coumarin derivative)",2H-Furo(2,2HFuro(2,3-H)-1-benzopyran-2-,3H)1benzopyran2,T2875,Isopsoralen}

> <pdid>
PD019670

> <targets>
{Others,Apoptosis,Virus Protease}

> <classes>
{Immunology/Inflammation,Anti-infection,Apoptosis}

> <pubchem_cids>
{10658}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 33 37  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
   -3.8971   -0.7500    0.0000 C   0  0  1  0  0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0  1  0  0  0
   -6.4952   -3.7500    0.0000 O   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -5.1607   -0.0004    0.0000 C   0  0
   -6.4772   -2.2803    0.0000 C   0  0
   -1.2990   -2.2500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990    1.7500    0.0000 C   0  0
    0.2851    2.9666    0.0000 C   0  0
    1.7758    3.1330    0.0000 C   0  0
    2.3947    1.7666    0.0000 C   0  0  2  0  0  0
    3.8633    1.4695    0.0000 C   0  0  2  0  0  0
    3.3597    2.8608    0.0000 O   0  0
    4.3534    3.9844    0.0000 C   0  0
    5.8234    3.6855    0.0000 C   0  0
    6.2995    2.2631    0.0000 C   0  0
    5.3057    1.1395    0.0000 C   0  0
    2.8769    4.2485    0.0000 C   0  0
    5.3733    5.0843    0.0000 C   0  0
    4.3381    0.0466    0.0000 C   0  0
   -0.8141    2.0807    0.0000 C   0  0
  2  1  1  6
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  9 10  1  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  0
 15  7  1  0
 11 16  1  0
 11 17  1  0
  7 18  1  6
  6 19  1  6
 19  2  1  0
  5 20  1  6
  4 21  1  0
 21 22  1  0
 23 22  1  6
 23  3  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 26 30  1  0
 26 31  1  0
 24 32  1  1
  4 33  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23941

> <plate>
PLATE 007

> <well>
B4

> <supplier_cmpd_name>
Panaxadiol

> <ctcr_id>
13146

> <supplier_cmpd_id>
T2763

> <smiles>
O[C@H]1[C@H]2[C@]([C@]3([C@@H]([C@@]4([C@@H](CC3)C([C@@H](O)CC4)(C)C)C)C1)C)(CC[C@@H]2[C@@]1(OC(CCC1)(C)C)C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Panaxadiol,19666-76-3,19666763,20(R)-Panaxadiol,20(R)Panaxadiol,Panaxadiol;,"NSC 308879",(20R)-Panaxadiol;,(20R)Panaxadiol;,CHEMBL491655,SCHEMBL4401646,HY-N0596,HYN0596,BDBM50479948,MFCD00210540,s384
5,ZINC26893090,AKOS025402314,AC-8022,AC8022,CS-3846,CS3846,Y0153,666P763,Q-100239,Q100239,(3beta,12beta,20R)-20,20R)20,25-E,25E,T2763}

> <pdid>
PD056211

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{73498}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 13 14  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11  5  1  0
 11 12  2  0
 12  2  1  0
 12 13  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23942

> <plate>
PLATE 007

> <well>
B5

> <supplier_cmpd_name>
Daphnetin

> <ctcr_id>
4751

> <supplier_cmpd_id>
T2851

> <smiles>
Oc1ccc2C=CC(=O)Oc2c1O

> <pd_targets>
{SMN1,THRB,ALOX15,THPO,POLB,PYK,KDM4E,MAPT,CYP3A4,CYP1A2,EGFR,PMP22,APEX1,LUXP,ALD,LMNA,HSD17B10,ALDH1A1,HPGD,TDP1,CHRM1,NPSR1}

> <pathway_gtopdb>
{"Epigenetic regulator","Transcription factor",Enzyme,"Unclassified protein","Other cytosolic protein","Other nuclear protein","Membrane receptor",Reader,"Nuclear receptor",Oxidoreductase,Transferase,
Eraser,"Cytochrome P450",Kinase,Hydrolase,"Family A G protein-coupled receptor","Methyl-lysine/arginine binding protein","Nuclear hormone receptor subfamily 1","Lysine demethylase","Cytochrome P450 fa
mily 3","Cytochrome P450 family 1","Protein Kinase","Small molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","Tudor domain","Nuclear hormone receptor subfamily 1 group A","Jumonji 
domain-containing","Cytochrome P450 family 3A","Cytochrome P450 family 1A","TK protein kinase group","Monoamine receptor","Short peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1
 group A member 2","Cytochrome P450 3A4","Cytochrome P450 1A1","Tyrosine protein kinase EGFR family","Acetylcholine receptor","Neuropeptide receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Eicosanoid turnover","Chromatin modifying enzymes","Cytochrome P450","Catalytic receptors","G protein-coupled receptors","1A. Thyroid hormone receptors"
,Lipoxygenases,"1.14.11.- Histone demethylases","CYP3 family","CYP1 family","Receptor kinases","Prostaglandin synthases","Acetylcholine receptors (muscarinic)","Neuropeptide S receptor","TK: Tyrosine 
kinase","Receptor tyrosine kinases (RTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{"Metabolism of RNA","Metabolism of proteins",Metabolism,Hemostasis,"DNA Repair","Neuronal System","Signal Transduction","Developmental Biology","Cell Cycle",Disease,"Metabolism of non-coding RNA","Po
st-translational protein modification","Metabolism of lipids","Platelet activation","signaling and aggregation","Base Excision Repair","Transmission across Chemical Synapses","Biological oxidations","
Signaling by GPCR","Nervous system development",Mitotic,"Metabolism of amino acids and derivatives","DNA Double-Strand Break Repair","Infectious disease","snRNP Assembly",SUMOylation,"Biosynthesis of 
specialized proresolving mediators (SPMs)","Platelet Aggregation (Plug Formation)","Resolution of Abasic Sites (AP sites)","Neurotransmitter receptors and postsynaptic signal transmission","Phase I - 
Functionalization of compounds","GPCR downstream signalling","EGR2 and SOX10-mediated initiation of Schwann cell myelination","M Phase","Branched-chain amino acid catabolism","Nonhomologous End-Joinin
g (NHEJ)","GPCR ligand binding","Leishmania infection","SUMO E3 ligases SUMOylate target proteins","Biosynthesis of DPA-derived SPMs","Resolution of AP sites via the multiple-nucleotide patch replacem
ent pathway","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","G alpha (q) signalling events","Mitotic Metaphase
 and Anaphase","Ethanol oxidation","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","SUMOylation of intracellular receptors","Biosynthesis of DPAn-3 SPMs","PCNA-Depende
nt Long Patch Base Excision Repair","Post NMDA receptor activation events","Biosynthesis of maresins",Xenobiotics,"Gastrin-CREB signalling pathway via PKC and MAPK","Mitotic Anaphase","Biosynthesis of
 D-series resolvins","Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of DPAn-3-derived protectins and resolvins","Activation of AMPK
 downstream of NMDARs","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","EGFR Transactivation by Gastrin","Nuclear Envelope (NE) Reassembly","Musc
arinic acetylcholine receptors","ADORA2B mediated anti-inflammatory cytokines production","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"protein kinase inhibitor"}

> <synonyms>
{"7,8-Dihydroxycoumarin","7,8Dihydroxycoumarin",486-35-1,486351,Daphnetol,"7,8-Dihydroxy-2H-chromen-2-one","7,8Dihydroxy2Hchromen2one","7,8-Dihydroxy-2H-1-benzopyran-2-one","7,8Dihydroxy2H1benzopyran2
one","7,8-dihydroxychromen-2-one","7,8dihydroxychromen2one","2H-1-Benzopyran-2-one, 7,8-dihydroxy-","2H1Benzopyran2one, 7,8dihydroxy","7,8-DIHYDROXY-2H-BENZOPYRAN-2-ONE","7,8DIHYDROXY2HBENZOPYRAN2ONE"
,UNII-XC84571RD2,UNIIXC84571RD2,T2851,1504141,Daphnetin,DAPHNETIN}

> <pdid>
PD001265

> <targets>
{EGFR,PKA,PKC,Autophagy,Parasite}

> <classes>
{antimalarial,PK inhibitor,Anti-infection,Autophagy,Epigenetics,JAK/STAT Signaling,Protein Tyrosine Kinase/RTK,Stem Cell/Wnt,TGF-beta/Smad}

> <pubchem_cids>
{5280569}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 30 32  0  0  1  0            999 V2000
    3.4598    0.0000    0.0000 C   0  0
    1.9598    0.0000    0.0000 C   0  0  2  0  0  0
    1.3858    1.3858    0.0000 C   0  0
    0.0000    1.9598    0.0000 C   0  0
    0.1949    3.4492    0.0000 C   0  0
   -0.9952    4.3623    0.0000 C   0  0
   -2.3810    3.7883    0.0000 C   0  0
   -2.5768    2.3011    0.0000 C   0  0
   -1.3858    1.3858    0.0000 C   0  0
   -1.9598    0.0000    0.0000 C   0  0
   -3.4492    0.1949    0.0000 C   0  0
   -4.3623   -0.9952    0.0000 C   0  0
   -3.7883   -2.3810    0.0000 C   0  0
   -2.3011   -2.5768    0.0000 C   0  0
   -1.3858   -1.3858    0.0000 C   0  0
    0.0000   -1.9598    0.0000 C   0  0
    1.3858   -1.3858    0.0000 C   0  0  2  0  0  0
    2.4465   -2.4465    0.0000 C   0  0
   -4.6995   -3.5736    0.0000 O   0  0
   -4.1235   -4.9586    0.0000 C   0  0
   -5.8507   -0.8023    0.0000 O   0  0
   -6.7622   -1.9937    0.0000 C   0  0
   -4.4663    1.2985    0.0000 O   0  0
   -5.9300    0.9707    0.0000 C   0  0
   -3.9650    1.7307    0.0000 O   0  0
   -5.1530    2.6464    0.0000 C   0  0
   -3.5736    4.6995    0.0000 O   0  0
   -4.9586    4.1235    0.0000 C   0  0
   -0.7962    5.8499    0.0000 O   0  0
    0.5904    6.4220    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16 17  1  0
 17  2  1  0
 17 18  1  1
 13 19  1  0
 19 20  1  0
 12 21  1  0
 21 22  1  0
 11 23  1  0
 23 24  1  0
  8 25  1  0
 25 26  1  0
  7 27  1  0
 27 28  1  0
  6 29  1  0
 29 30  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23943

> <plate>
PLATE 007

> <well>
B6

> <supplier_cmpd_name>
Schizandrin A

> <ctcr_id>
11419

> <supplier_cmpd_id>
T2926

> <smiles>
C[C@@H]1Cc2cc(c(c(c2c2c(c(c(cc2C[C@@H]1C)OC)OC)OC)OC)OC)OC

> <pd_targets>
{NR1I2,ATM,ABCC1,RORC,STX1}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,Transporter,"Nuclear receptor",Kinase,"Primary active transporter","Nuclear hormone receptor subfamily 1","Protein Kinase","ATP-binding cassette","Nuclear hormone recept
or subfamily 1 group I","Atypical protein kinase group","ABCC subfamily","Nuclear hormone receptor subfamily 1 group I member 2","Atypical protein kinase PIKK family","Unclassified protein","Nuclear h
ormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Nuclear hormone receptors","Kinases (EC 2.7.x.x)","ATP-binding cassette transporter family","1I. Vitamin D receptor-like receptors",Atypical,"ABCC subfamily","Phosphat
idyl inositol 3' kinase-related kinases (PIKK) family","Other PIKK family kinases","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Metabolism of proteins","Cell Cycle",Metabolism,"Post-translational protein modification","Cell Cycle Checkpoints","Metabolism of lipids",SUMOylation,"G1/S DNA Damage Checkpoints","Fatty acid metabo
lism","SUMO E3 ligases SUMOylate target proteins","p53-Dependent G1/S DNA damage checkpoint","Arachidonic acid metabolism","SUMOylation of intracellular receptors","p53-Dependent G1 DNA Damage Respons
e","Synthesis of Leukotrienes (LT) and Eoxins (EX)","Stabilization of p53","Autodegradation of the E3 ubiquitin ligase COP1","Gene expression (Transcription)","RNA Polymerase II Transcription","Generi
c Transcription Pathway","Transcriptional regulation by RUNX3","RUNX3 Regulates Immune Response and Cell Migration"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Q15410931,"Schizandrin A","schisandrin A",61281-38-7,61281387,Deoxyschizandrin,Deoxyschisandrin,(-)-Deoxyschizandrin,()Deoxyschizandrin,UNII-74XQL5DO3S,UNII74XQL5DO3S,74XQL5DO3S,69176-53-0,69176530,"
Dimethylgomisin J","Wuweizisu A",hexamethoxy(dimethyl)(?),"Di-O-methylgomisin J","DiOmethylgomisin J",(-)-Deoxyschis,()Deoxyschis,T2926}

> <pdid>
PD046499

> <targets>
{CYP3A}

> <classes>
{Metabolism}

> <pubchem_cids>
{155256}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 34 38  0  0  1  0            999 V2000
    4.6754    2.9057    0.0000 C   0  0
    3.2046    2.6113    0.0000 C   0  0  2  0  0  0
    3.7111    4.0016    0.0000 C   0  0
    2.7197    5.1272    0.0000 C   0  0
    1.2491    4.8314    0.0000 C   0  0
    0.7700    3.4100    0.0000 C   0  0
    1.7615    2.2844    0.0000 O   0  0
   -0.1946    4.5587    0.0000 C   0  0
    0.3244    1.9777    0.0000 C   0  0
    2.7272    1.1906    0.0000 C   0  0  1  0  0  0
    1.2945    0.7464    0.0000 C   0  0
    1.2742   -0.7534    0.0000 C   0  0
    2.6940   -1.2187    0.0000 C   0  0  2  0  0  0
    3.5997   -0.0229    0.0000 C   0  0  2  0  0  0
    5.0880   -0.2095    0.0000 C   0  0  1  0  0  0
    5.6707   -1.5917    0.0000 C   0  0
    4.7650   -2.7874    0.0000 C   0  0  1  0  0  0
    3.2766   -2.6009    0.0000 C   0  0  1  0  0  0
    2.3709   -3.7966    0.0000 C   0  0
    2.9536   -5.1788    0.0000 C   0  0  2  0  0  0
    4.4420   -5.3653    0.0000 C   0  0  2  0  0  0
    5.3476   -4.1696    0.0000 C   0  0  2  0  0  0
    6.8360   -4.3561    0.0000 C   0  0
    7.4187   -5.7383    0.0000 C   0  0
    6.5130   -6.9340    0.0000 C   0  0  1  0  0  0
    5.0246   -6.7475    0.0000 C   0  0
    3.5411   -6.5259    0.0000 C   0  0
    5.6396   -8.1156    0.0000 C   0  0
    7.0956   -8.3162    0.0000 O   0  0
    6.2533   -2.9739    0.0000 C   0  0
    2.0479   -6.3745    0.0000 O   0  0
    2.2844   -2.4765    0.0000 C   0  0
    5.9937    0.9863    0.0000 O   0  0
    2.0165   -1.9543    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  0
  6  9  1  0
  2 10  1  0
 10 11  1  6
 11 12  1  0
 12 13  1  0
 14 13  1  1
 14 10  1  0
 14 15  1  0
 15 16  1  0
 17 16  1  6
 17 18  1  0
 18 13  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21 26  1  6
 26 27  1  0
 26 28  1  0
 25 29  1  6
 22 30  1  6
 20 31  1  6
 18 32  1  6
 15 33  1  6
 13 34  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23944

> <plate>
PLATE 007

> <well>
B7

> <supplier_cmpd_name>
Panaxtriol

> <ctcr_id>
13333

> <supplier_cmpd_id>
T2804

> <smiles>
C[C@@]1(CCCC(O1)(C)C)[C@H]2CC[C@@]3([C@@H]2[C@@H](C[C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C)O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Panaxatriol,32791-84-7,32791847,Panaxtriol,UNII-9F5B25FDDG,UNII9F5B25FDDG,9F5B25FDDG,"NSC 308880",SCHEMBL467026,CHEMBL3391893,CHEBI:169087,HY-N0597,HYN0597,MFCD00210541,s3847,ZINC82092694,AKOS0253114
78,AC-8023,AC8023,CCG-269510,CCG269510,CS-3847,CS3847,N1949,V0193,791P847,Q-100403,Q100403,Q6635318,(3beta,6,T2804}

> <pdid>
PD056226

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{73599}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 56 61  0  0  1  0            999 V2000
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    1.2935   -3.7495    0.0000 C   0  0  1  0  0  0
    1.2883   -5.2495    0.0000 C   0  0  2  0  0  0
    2.5847   -6.0040    0.0000 C   0  0  1  0  0  0
    3.8864   -5.2585    0.0000 C   0  0  2  0  0  0
    3.8915   -3.7585    0.0000 O   0  0
    5.1820   -6.0160    0.0000 C   0  0
    6.4856   -5.2740    0.0000 O   0  0
    2.5796   -7.5040    0.0000 O   0  0
   -0.0133   -5.9950    0.0000 O   0  0
   -0.0030   -2.9951    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0  2  0  0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
   -2.8831   -2.9666    0.0000 C   0  0
   -4.3739   -3.1330    0.0000 C   0  0
   -4.9928   -1.7666    0.0000 C   0  0  1  0  0  0
   -3.8971   -0.7500    0.0000 C   0  0  1  0  0  0
   -3.8971    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -6.4614   -1.4696    0.0000 C   0  0  2  0  0  0
   -5.9842   -2.8916    0.0000 C   0  0
   -6.9418   -0.0477    0.0000 C   0  0
   -5.9514    1.0799    0.0000 C   0  0
   -6.4318    2.5017    0.0000 C   0  0
   -5.4414    3.6293    0.0000 C   0  0
   -5.9215    5.0504    0.0000 C   0  0
   -4.4608    3.4332    0.0000 C   0  0
   -7.4552   -2.5943    0.0000 O   0  0
   -8.9263   -2.2969    0.0000 C   0  0  1  0  0  0
   -9.9212   -3.4195    0.0000 C   0  0  1  0  0  0
  -11.3908   -3.1194    0.0000 C   0  0  2  0  0  0
  -11.8657   -1.6965    0.0000 C   0  0  1  0  0  0
  -10.8709   -0.5738    0.0000 C   0  0  2  0  0  0
   -9.4012   -0.8740    0.0000 O   0  0
  -11.3489    0.8488    0.0000 C   0  0
  -12.8190    1.1469    0.0000 O   0  0
  -13.3353   -1.3963    0.0000 O   0  0
  -12.3856   -4.2420    0.0000 O   0  0
   -9.4464   -4.8424    0.0000 O   0  0
   -1.7840   -2.0807    0.0000 C   0  0
   -1.2990   -1.7500    0.0000 C   0  0
   -1.2991    2.2500    0.0000 C   0  0
    3.8971    3.7500    0.0000 O   0  0
    2.5627    0.0004    0.0000 C   0  0
    3.8791    2.2803    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  6
  7  8  1  0
  4  9  1  1
  3 10  1  6
  2 11  1  1
  1 12  1  6
 13 12  1  1
 13 14  1  0
 14 15  1  6
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 13  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 26 25  1  6
 27 26  1  1
 27 23  1  0
 27 28  1  0
 28 29  1  0
 20 29  1  6
 28 30  1  6
 26 31  1  0
 31 32  1  6
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  3
 36 37  1  0
 36 38  1  0
 31 39  1  0
 40 39  1  1
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 40  1  0
 44 46  1  1
 46 47  1  0
 43 48  1  6
 42 49  1  1
 41 50  1  6
 23 51  1  1
 21 52  1  6
 19 53  1  6
 16 54  1  6
 15 55  1  0
 15 56  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23945

> <plate>
PLATE 007

> <well>
B8

> <supplier_cmpd_name>
Ginsenoside Rg1

> <ctcr_id>
11890

> <supplier_cmpd_id>
T2777

> <smiles>
[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]1[C@H]2C([C@H](CC[C@@]2([C@@H]2[C@@](C1)([C@@]1(CC[C@@H]([C@H]1[C@@H](C2)O)[C@](C)(CCC=C(C)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C)C)O)(
C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Ginsenoside RG1",22427-39-0,22427390,"Panaxoside A","Sanchinoside C1","Panaxoside Rg1","Ginsenoside A2","Sanchinoside Rg1",UNII-PJ788634QY,UNIIPJ788634QY,"(20S)-ginsenoside Rg1","(20S)ginsenoside Rg
1",CHEBI:67987,PJ788634QY,MFCD00210293,"Ginsenoside g1",CHEMBL501637,"Panaxoside A;",T2777,"Ginsenoside Rg1"}

> <pdid>
PD012059

> <targets>
{Amyloid-¦Â,NF-¦ÊB}

> <classes>
{Neuroscience,NF-¦ÊB}

> <pubchem_cids>
{441923}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -1.2990   -5.2508    0.0000 C   0  0
   -0.0012   -6.0029    0.0000 C   0  0
   -0.0035   -7.5029    0.0000 C   0  0
   -1.3038   -8.2509    0.0000 C   0  0
   -2.6016   -7.4988    0.0000 C   0  0
   -2.5992   -5.9988    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  7  1  0
 12 13  2  0
 10 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  6 20  1  0
  4 21  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23946

> <plate>
PLATE 007

> <well>
B9

> <supplier_cmpd_name>
Wogonin

> <ctcr_id>
11420

> <supplier_cmpd_id>
T2933

> <smiles>
COc1c(cc(c2c1oc(cc2=O)c1ccccc1)O)O

> <pd_targets>
{GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,PTGS2,CCNT1,CDK9,KDM1A,CCNA2,CDK2,NOS2,CCNH,CDK7,MNAT1}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Epigenetic regulator","Ligand-gated ion channel",Oxidoreductase,Kinase,Eraser,"GABA-A receptor","Protein Kinase","Lysine demethylase","CMGC protein kinase group","Lysine-specifi
c demethylase","CMGC protein kinase CDK family","CMGC protein kinase CDK9 subfamily","CMGC protein kinase CDC2 subfamily","CMGC protein kinase CDK7 subfamily"}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover","Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","L-Arginine turnover",Cyclooxygenase,"1.14.11.- Histone demethylases","CMGC: Containing CDK",MAPK,GSK3,"CLK families
","Nitric oxide synthases","Cyclin-dependent kinase (CDK) family","CDK1 subfamily"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Gene expression (Transcription)",Disease,"Metabolism of lipids","Intracellular signaling by second messengers","RNA Polymerase II Transcription","Infectious disease"
,"Biosynthesis of specialized proresolving mediators (SPMs)","PIP3 activates AKT signaling","Generic Transcription Pathway","Infection with Mycobacterium tuberculosis","Biosynthesis of DPA-derived SPM
s","PTEN Regulation","Transcriptional Regulation by TP53","Response of Mtb to phagocytosis","Biosynthesis of DPAn-3 SPMs","Regulation of PTEN gene transcription","Regulation of TP53 Activity","Suppres
sion of phagosomal maturation","Regulation of TP53 Expression and Degradation","Inhibition of nitric oxide production","Regulation of TP53 Degradation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MFCD00017736,Wogonin,632-85-9,632859,"5,7-Dihydroxy-8-methoxyflavone","5,7Dihydroxy8methoxyflavone",Vogonin,"4H-1-Benzopyran-4-one, 5,7-dihydroxy-8-methoxy-2-phenyl-","4H1Benzopyran4one, 5,7dihydroxy
8methoxy2phenyl","Norwogonin 8-methyl ether","Norwogonin 8methyl ether",UNII-POK93PO28W,UNIIPOK93PO28W,"5,7-dihydroxy-8-methoxy-2-phenyl-4H-chromen-4-one","5,7dihydroxy8methoxy2phenyl4Hchromen4one",5,
7-dihydroxy-8-meth,7dihydroxy8meth,T2933}

> <pdid>
PD011960

> <targets>
{CDK}

> <classes>
{"Cell Cycle/Checkpoint"}

> <pubchem_cids>
{5281703}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 17 19  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    0.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0  1  0  0  0
   -3.7124   -4.0030    0.0000 O   0  0
   -3.1022   -5.3733    0.0000 C   0  0
   -3.8522   -6.6723    0.0000 O   0  0
   -1.6105   -5.2165    0.0000 C   0  0
   -0.6067   -6.3311    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  9  8  1  6
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15  9  1  0
 15 16  1  6
 16 17  2  3
 17  2  1  0
 17  6  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23947

> <plate>
PLATE 007

> <well>
B10

> <supplier_cmpd_name>
Helenine

> <ctcr_id>
5270

> <supplier_cmpd_id>
T2896

> <smiles>
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)C(=C)[C@H]3C=C12

> <pd_targets>
{MYB,MURA}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,Transferase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{STAT3}

> <broad_moa>
{"apoptosis stimulant","STAT inhibitor"}

> <synonyms>
{helenine,Eupatal,546-43-0,546430,helenin,"Alant camphor","Inula camphor","Elecampane camphor",UNII-M7GSN5Q1M6,UNIIM7GSN5Q1M6,CHEBI:2540,AI3-31147,AI331147,NSC93131,M7GSN5Q1M6,CHEMBL136356,"NSC 93131"
,"Alantic anhydride","EINECS 208-899-3","EINECS 2088993","NSC 302289",Alantcampho,310010,HELENINE}

> <pdid>
PD001968

> <targets>
{}

> <classes>
{antineoplastic,anthelmintic,antibacterial}

> <pubchem_cids>
{72724}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 56 62  0  0  1  0            999 V2000
   -2.3427    2.0555    0.0000 O   0  0
   -2.9691    0.6978    0.0000 C   0  0  2  0  0  0
   -1.7015    0.2116    0.0000 C   0  0
   -0.6210    1.0572    0.0000 C   0  0  1  0  0  0
   -0.8522    2.4255    0.0000 C   0  0  2  0  0  0
    0.2283    3.2712    0.0000 C   0  0  1  0  0  0
    1.4789    2.7914    0.0000 C   0  0  1  0  0  0
    2.5256    3.6500    0.0000 C   0  0  1  0  0  0
    2.3217    4.9884    0.0000 C   0  0
    1.0711    5.4682    0.0000 C   0  0
   -0.0094    4.6225    0.0000 C   0  0
    3.6518    4.6103    0.0000 C   0  0
    5.0522    4.0729    0.0000 O   0  0
    3.4173    6.0927    0.0000 O   0  0
    4.5833    7.0377    0.0000 C   0  0  2  0  0  0
    5.9829    6.4979    0.0000 O   0  0
    7.1501    7.4400    0.0000 C   0  0  1  0  0  0
    6.9178    8.9220    0.0000 C   0  0  1  0  0  0
    8.0851    9.8641    0.0000 O   0  0
    5.5183    9.4618    0.0000 C   0  0  2  0  0  0
    5.2861   10.9437    0.0000 O   0  0
    4.3511    8.5197    0.0000 C   0  0  1  0  0  0
    2.9516    9.0595    0.0000 O   0  0
    8.5493    6.8971    0.0000 C   0  0
    8.7794    5.4148    0.0000 O   0  0
    2.7234    2.1631    0.0000 C   0  0
    1.6828    1.4530    0.0000 C   0  0
    0.6296    0.5775    0.0000 C   0  0
   -1.1722    3.8084    0.0000 C   0  0
   -2.1198    2.9117    0.0000 C   0  0
   -3.1730    2.0362    0.0000 C   0  0
   -0.3331   -1.2246    0.0000 C   0  0
   -2.5721   -1.4513    0.0000 C   0  0
   -3.4722   -2.6512    0.0000 C   0  0
   -3.1929    3.2923    0.0000 C   0  0  2  0  0  0
   -2.5325    4.6394    0.0000 O   0  0
   -3.3692    5.8843    0.0000 C   0  0  1  0  0  0
   -4.8657    5.7822    0.0000 C   0  0  1  0  0  0
   -5.7024    7.0272    0.0000 O   0  0
   -5.5256    4.4352    0.0000 C   0  0  2  0  0  0
   -6.5232    4.3671    0.0000 O   0  0
   -4.6889    3.1902    0.0000 C   0  0  1  0  0  0
   -5.3517    1.8436    0.0000 O   0  0
   -6.8492    1.7434    0.0000 C   0  0  2  0  0  0
   -7.6818    2.9912    0.0000 O   0  0
   -9.1786    2.8941    0.0000 C   0  0  1  0  0  0
   -9.8430    1.5492    0.0000 C   0  0  1  0  0  0
  -11.3398    1.4521    0.0000 O   0  0
   -9.0104    0.3015    0.0000 C   0  0  2  0  0  0
   -9.6748   -1.0434    0.0000 O   0  0
   -7.5136    0.3986    0.0000 C   0  0  1  0  0  0
   -6.6811   -0.8492    0.0000 O   0  0
  -10.0091    4.1443    0.0000 C   0  0
   -9.3428    5.4882    0.0000 O   0  0
   -2.7062    7.2308    0.0000 C   0  0
   -1.2095    7.3308    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
  8 12  1  0
 12 13  2  0
 12 14  1  0
 15 14  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  1
 20 22  1  0
 22 15  1  0
 22 23  1  6
 17 24  1  1
 24 25  1  0
  8 26  1  6
  7 27  1  1
 27 28  1  0
 28  4  1  0
  6 29  1  1
  5 30  1  1
 30 31  1  0
 31  2  1  0
  4 32  1  0
 32 33  1  0
 33  2  1  0
 33 34  2  0
 35  1  1  1
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  6
 38 40  1  0
 40 41  1  1
 40 42  1  0
 42 35  1  0
 42 43  1  6
 44 43  1  1
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  6
 47 49  1  0
 49 50  1  1
 49 51  1  0
 51 44  1  0
 51 52  1  6
 46 53  1  1
 53 54  1  0
 37 55  1  1
 55 56  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23948

> <plate>
PLATE 007

> <well>
B11

> <supplier_cmpd_name>
Stevioside

> <ctcr_id>
12760

> <supplier_cmpd_id>
T2911

> <smiles>
O([C@@]12C[C@]3([C@H]([C@]4([C@@H]([C@@](CCC4)(C(=O)O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)C)CC3)C)CC2)CC1=C)[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Stevioside,57817-89-7,57817897,Steviosin,UNII-0YON5MXJ9P,UNII0YON5MXJ9P,CHEBI:9271,0YON5MXJ9P,"Diterpene glycoside",C09189,CHEMBL444122,"CCRIS 6116","EINECS 260-975-5","EINECS 2609755","BRN 0077427",
SCHEMBL33428,"4-17-00-03618 (Beilstein Handbook Reference)","4170003618 (Beilstein Handbook Reference)",DTXSID7021281,HY-N0669,HYN0669,BDB,T2911}

> <pdid>
PD015072

> <targets>
{TLR2,Others}

> <classes>
{Immunology/Inflammation,Others}

> <pubchem_cids>
{442089}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
   -1.2989    0.7502    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.3000   -2.2500    0.0000 C   0  0
    2.6000   -1.5000    0.0000 C   0  0
    3.9000   -2.2500    0.0000 C   0  0
    5.2000   -1.5000    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.3136    1.0035    0.0000 O   0  0
    5.7031    2.3737    0.0000 C   0  0
    6.4526    3.6729    0.0000 O   0  0
    4.2113    2.2164    0.0000 C   0  0
    3.2073    3.3308    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    3.9000   -3.7500    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14  8  1  0
 14 15  1  0
 15 16  1  0
 16  2  1  0
  6 17  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23949

> <plate>
PLATE 007

> <well>
C2

> <supplier_cmpd_name>
Costunolide

> <ctcr_id>
6441

> <supplier_cmpd_id>
T2902

> <smiles>
CC1=CCCC(=CC2OC(=O)C(=C)C2CC1)C

> <pd_targets>
{MYB,TERT,TAS2R46,MURA,RORC,KMT2A,MEN1,RECQL}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Unclassified protein","Epigenetic regulator",Transferase,"Nuclear receptor",Reader,"Nuclear hormone receptor subfamily 1",Bromodomain,"Nuclear hormone receptor subfamil
y 1 group F","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Nuclear hormone receptors","Orphan and other 7TM receptors","1F. Retinoic acid-related orphans","Taste 2 receptors"}

> <pathway_reactome>
{"Cell Cycle","Signal Transduction","Gene expression (Transcription)","Chromosome Maintenance","Signaling by GPCR","RNA Polymerase II Transcription","Telomere Maintenance","GPCR downstream signalling"
,"Generic Transcription Pathway","Extension of Telomeres","G alpha (i) signalling events","Transcriptional regulation by RUNX3","Telomere Extension By Telomerase","RUNX3 Regulates Immune Response and 
Cell Migration"}

> <broad_targets>
{}

> <broad_moa>
{"telomerase inhibitor"}

> <synonyms>
{Costunolide,553-21-9,553219,"(+)-Costunolide; Costus lactone","(+)Costunolide; Costus lactone","6,10-dimethyl-3-methylene-3a,4,5,8,9,11a-hexahydrocyclodeca(b)furan-2-one","6,10dimethyl3methylene3a,4,
5,8,9,11ahexahydrocyclodeca(b)furan2one",CHEMBL3193163,HMS3651I07,"6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca(b)furan-2-one","6,10dimethyl3methylidene3a,4,5,8,9,11ahexahydrocyclodec
a(b)furan2one",NCGC00167,T2902,S1319}

> <pdid>
PD011023

> <targets>
{Telomerase,Apoptosis,Endogenous Metabolite}

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

> <pubchem_cids>
{556919}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 O   0  0
    2.5909   -6.0056    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13  7  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  6  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
  2 20  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23950

> <plate>
PLATE 007

> <well>
C3

> <supplier_cmpd_name>
Isoimperatorin

> <ctcr_id>
11989

> <supplier_cmpd_id>
T2846

> <smiles>
CC(=CCOc1c2ccc(=O)oc2cc2c1cco2)C

> <pd_targets>
{CYP1B1,BCHE,ACHE,ALDH1A1,LMNA}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Cytochrome P450",Hydrolase,Oxidoreductase,"Cytochrome P450 family 1","Cytochrome P450 family 1B","Cytochrome P450 1B1"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","Acetylcholine turnover","CYP1 family"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Biological oxidations","Metabolism of lipids",Mitotic,"Phase I - Functionalization of compounds","Phospholipid metabolism","M Phase","Cytochrome P450 - arranged by substrate 
type","Glycerophospholipid biosynthesis","Ethanol oxidation","Mitotic Metaphase and Anaphase","Endogenous sterols","Synthesis of PC","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation o
f Nuclear Envelope (NE) Reformation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Isoimperatorin,482-45-1,482451,Iso-imperatorin,"4-(3-methylbut-2-enoxy)furo(3,2-g)chromen-7-one","4(3methylbut2enoxy)furo(3,2g)chromen7one",4-PRENYLOXYPSORALEN,4PRENYLOXYPSORALEN,UNII-0ZMV066080,UNII
0ZMV066080,"4-((3-methylbut-2-en-1-yl)oxy)-7h-furo(3,2-g)chromen-7-one","4((3methylbut2en1yl)oxy)7hfuro(3,2g)chromen7one",CHEMBL448060,CHEBI:66071,0ZMV066080,4-((3-methylbut-,4((3methylbut,T2846}

> <pdid>
PD043881

> <targets>
{AChE}

> <classes>
{Neuroscience}

> <pubchem_cids>
{68081}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 21 22  0  0  1  0            999 V2000
    7.7996   -1.4883    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    6.4964    0.7591    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0  2  0  0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 12  1  0
 19 20  1  0
 20  8  1  0
 20 21  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23951

> <plate>
PLATE 007

> <well>
C4

> <supplier_cmpd_name>
(±)-Shikonin

> <ctcr_id>
12128

> <supplier_cmpd_id>
T2897

> <smiles>
C\C(C)=C\C[C@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O

> <pd_targets>
{MAPT,ALDH1A1,FFP,RECQL,THRB,PKM,FTL,PTPN1,PKLR,SRTA,CDC25A,CDC25B,PTP1,TOP2A,TOP2B,EGFR,SOAT1,REP,MAOA}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,"Transcription factor","Unclassified protein",Oxidoreductase,Transferase,"Nuclear receptor",Phosphatase,Protease,Isomerase,Kinase,"Nuclear hormone receptor subfamily 
1","Protein Phosphatase","Cysteine protease","Protein Kinase","Nuclear hormone receptor subfamily 1 group A","Tyrosine protein phosphatase","Serine/threonine/tyrosine protein phosphatase","TK protein 
kinase group","Nuclear hormone receptor subfamily 1 group A member 2","Tyrosine protein kinase EGFR family"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","Nuclear hormone receptors","2.7.1.40 Pyruvate kinases",Phosphatases,"Catalytic receptors","Anti-infective targets","Catecholamine turnover","1A. Thyroid hor
mone receptors","Protein tyrosine phosphatases non-receptor type (PTPN)","Receptor kinases","Viral protein targets","TK: Tyrosine kinase","Coronavirus (CoV) proteins","Receptor tyrosine kinases (RTKs)
","Type I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{"Neuronal System",Metabolism,"Metabolism of proteins","Vesicle-mediated transport","Gene expression (Transcription)","Cell Cycle","Signal Transduction","Transport of small molecules",Disease,"Transmi
ssion across Chemical Synapses","Biological oxidations","Post-translational protein modification","Metabolism of carbohydrates","Membrane Trafficking","RNA Polymerase II Transcription","Cell Cycle Che
ckpoints",Mitotic,"Signaling by GPCR","Plasma lipoprotein assembly",remodeling,"and clearance","Infectious disease","Neurotransmitter receptors and postsynaptic signal transmission","Phase I - Functio
nalization of compounds",SUMOylation,"Glucose metabolism","trans-Golgi Network Vesicle Budding","Generic Transcription Pathway","G1/S DNA Damage Checkpoints","Mitotic G2-G2/M phases","GPCR downstream 
signalling","Plasma lipoprotein clearance","SARS-CoV Infections","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","SUMO E3 ligases SUMOylate target proteins",Glycolysis,"Golg
i Associated Vesicle Biogenesis","Transcriptional Regulation by MECP2","p53-Independent G1/S DNA damage checkpoint","G2/M Transition","G alpha (q) signalling events","LDL clearance","SARS-CoV-2 Infect
ion","Amine Oxidase reactions","Post NMDA receptor activation events","SUMOylation of intracellular receptors","MECP2 regulates neuronal receptors and channels","p53-Independent DNA Damage Response","
Cyclin A/B1/B2 associated events during G2/M transition","Gastrin-CREB signalling pathway via PKC and MAPK","SARS-CoV-2 Genome Replication and Transcription","Biogenic amines are oxidatively deaminate
d to aldehydes by MAOA and MAOB","Activation of AMPK downstream of NMDARs","Ubiquitin Mediated Degradation of Phosphorylated Cdc25A","EGFR Transactivation by Gastrin","Replication of the SARS-CoV-2 ge
nome"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Alkannin,517-88-4,517884,"Alkannin (VAN)","Anchusin (VAN)","Alkanna red (VAN)","Anchusa acid (VAN)",UNII-075CRZ9995,UNII075CRZ9995,"(S)-5,8-Dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)-1,4-naphthoquin
one","(S)5,8Dihydroxy2(1hydroxy4methylpent3enyl)1,4naphthoquinone",CHEBI:2578,CHEMBL4127840,23444-65-7,23444657,075CRZ9995,"Alkanet extract",T1125,T2897,T4958,(+)-Shikonin,(±)-Shikonin}

> <pdid>
PD018927

> <targets>
{"Chloride Channel",Anti-infection,PI3K¦Á}

> <classes>
{"PI3K/Akt/mTOR signaling"}

> <pubchem_cids>
{72521}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 33 36  0  0  1  0            999 V2000
   -1.3109   -5.2364    0.0000 O   0  0
   -0.0156   -5.9928    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0  1  0  0  0
    1.2935   -3.7495    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    5.1945    3.0046    0.0000 C   0  0
    6.4923    3.7567    0.0000 O   0  0
    3.8943    3.7525    0.0000 C   0  0
    3.8919    5.2525    0.0000 O   0  0
    2.5964    3.0004    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0  2  0  0  0
    5.1932   -3.0130    0.0000 O   0  0
    3.8864   -5.2585    0.0000 C   0  0  1  0  0  0
    5.1828   -6.0130    0.0000 O   0  0
    2.5847   -6.0040    0.0000 C   0  0  1  0  0  0
    2.5796   -7.5040    0.0000 O   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 10  1  0
 17 18  1  0
 18  7  1  0
 18 19  2  0
  8 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 27 20  1  0
  5 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  1  1
 30 32  1  0
 32  3  1  0
 32 33  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23952

> <plate>
PLATE 007

> <well>
C5

> <supplier_cmpd_name>
Hyperoside

> <ctcr_id>
2361

> <supplier_cmpd_id>
T2844

> <smiles>
OC[C@H]1O[C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)[C@H](O)[C@@H](O)[C@H]1O

> <pd_targets>
{KDM1A,XDH,KDM4E,CA4,CA12,MAPT,TGR,EPHX2,AKR1B1,GAA,ALPI,CA7,POLB,ALPL,CA2,AURKB,LMNA,ALD,GLA,CDK5,CDK5R1,REP,MAPK1,MPI,DYRK1A,P4HB,NA,NANH,FASN}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Other cytosolic protein",Eraser,Oxidoreductase,Lyase,Protease,Hydrolase,Phosphatase,Kinase,"Lysine demethylase","Serine protease","Protein Kinase","Lysine-specific deme
thylase","Jumonji domain-containing","Serine protease SC clan","Other protein kinase group","Serine protease S33 family","Other protein kinase AUR family","Other nuclear protein","CMGC protein kinase 
group","CMGC protein kinase CDK family","CMGC protein kinase MAPK family","CMGC protein kinase CDC2 subfamily","CMGC protein kinase ERK1",Isomerase,"CMGC protein kinase DYRK family","CMGC protein kina
se Dyrk1 subfamily",Transferase}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","1.-.-.- Oxidoreductases","Carbonic anhydrases",Hydrolases,"3.2.1.- Glycosidases","Catalytic receptors","1.14.11.- Histone demethylases","Receptor kina
ses","Other protein kinases","Aurora kinase (Aur) family","Other protein targets","Anti-infective targets","Kinases (EC 2.7.x.x)","Viral protein targets","CMGC: Containing CDK",MAPK,GSK3,"CLK families
","Coronavirus (CoV) proteins","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Dyrk1 subfamily","2.3.1
.-  Acyltransferases"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Transport of small molecules","Neuronal System",Disease,"DNA Repair","Metabolism of proteins","Cell Cycle","Intracellular signaling by second messengers","Metabolism
 of nucleotides","O2/CO2 exchange in erythrocytes","Reversible hydration of carbon dioxide","Transmission across Chemical Synapses","Metabolism of lipids","Diseases of metabolism","Base Excision Repai
r","Post-translational protein modification",Mitotic,"PIP3 activates AKT signaling","Nucleobase catabolism","Erythrocytes take up carbon dioxide and release oxygen","Neurotransmitter receptors and pos
tsynaptic signal transmission","Biosynthesis of specialized proresolving mediators (SPMs)","Metabolism of steroids","Diseases of carbohydrate metabolism","Phospholipid metabolism","Resolution of Abasi
c Sites (AP sites)","Post-translational modification: synthesis of GPI-anchored proteins","M Phase","PTEN Regulation","Purine catabolism","Activation of NMDA receptors and postsynaptic events","Biosyn
thesis of DHA-derived SPMs","Metabolism of steroid hormones","Glycogen storage diseases","Glycerophospholipid biosynthesis","Resolution of AP sites via the multiple-nucleotide patch replacement pathwa
y","Mitotic Metaphase and Anaphase","Regulation of PTEN gene transcription","Post NMDA receptor activation events","Biosynthesis of maresins","Pregnenolone biosynthesis","Glycogen storage disease type
 II (GAA)","Synthesis of PA","PCNA-Dependent Long Patch Base Excision Repair","Mitotic Anaphase","Activation of AMPK downstream of NMDARs","Separation of Sister Chromatids","Immune System","Infectious
 disease","Innate Immune System","Sphingolipid metabolism","SARS-CoV Infections","Toll-like Receptor Cascades","Glycosphingolipid metabolism","SARS-CoV-1 Infection","Toll Like Receptor 5 (TLR5) Cascad
e","SARS-CoV-1 Genome Replication and Transcription","MyD88 cascade initiated on plasma membrane","Nuclear Envelope (NE) Reassembly","Replication of the SARS-CoV-1 genome","MAP kinase activation","Ini
tiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated","Cytokine Signaling in Immune system","Asparagine N-linke
d glycosylation","Mitotic G1 phase and G1/S transition","Signaling by Interleukins","Biosynthesis of the N-glycan precursor (dolichol lipid-linked oligosaccharide","LLO) and transfer to a nascent prot
ein","G0 and Early G1","Interleukin-12 family signaling","Synthesis of substrates in N-glycan biosythesis","Interleukin-12 signaling","Synthesis of GDP-mannose","Regulation of cholesterol biosynthesis
 by SREBP (SREBF)","Activation of gene expression by SREBF (SREBP)"}

> <broad_targets>
{}

> <broad_moa>
{antioxidant}

> <synonyms>
{Hyperoside,482-36-0,482360,Hyperin,Hyperosid,"Quercetin 3-galactoside","Quercetin 3galactoside",Hyperozide,Quercetin-3-O-galactoside,Quercetin3Ogalactoside,Quercetin-3-galactoside,Quercetin3galactosi
de,Hyperasid,Jyperin,"Quercetin 3-O-beta-D-galactopyranoside","Quercetin 3ObetaDgalactopyranoside","Quercetin 3-D-galactoside","Quercetin 3Dgalactoside",UNII-8O1CR18L82,UNII8O1CR18L82,"Quercetin 3-bet
","Quercetin 3bet",T2844,T5S0754,T4902,SAM001246776,Isoquercitrin,ISOQUERCITRIN,CPD000466394}

> <pdid>
PD002964

> <targets>
{Fungal,Influenza Virus}

> <classes>
{Anti-infection}

> <pubchem_cids>
{5281643}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
    6.4220    0.5904    0.0000 C   0  0
    5.8499   -0.7962    0.0000 O   0  0
    4.3623   -0.9951    0.0000 C   0  0
    3.4492    0.1949    0.0000 C   0  0
    1.9598    0.0000    0.0000 C   0  0
    1.3858    1.3858    0.0000 C   0  0
    0.0000    1.9598    0.0000 C   0  0
    0.0000    3.4598    0.0000 C   0  0
   -1.3858    1.3858    0.0000 C   0  0
   -2.4465    2.4465    0.0000 C   0  0
   -1.9598    0.0000    0.0000 C   0  0
   -1.3858   -1.3858    0.0000 C   0  0
   -2.5768   -2.3012    0.0000 C   0  0
   -2.3810   -3.7883    0.0000 C   0  0
   -3.3548   -4.9282    0.0000 O   0  0
   -2.5710   -6.2071    0.0000 C   0  0
   -1.1125   -5.8569    0.0000 O   0  0
   -0.9951   -4.3623    0.0000 C   0  0
    0.1949   -3.4492    0.0000 C   0  0
    1.3027   -4.4617    0.0000 O   0  0
    0.9809   -5.9268    0.0000 C   0  0
    0.0000   -1.9598    0.0000 C   0  0
    1.3858   -1.3858    0.0000 C   0  0
    2.3011   -2.5768    0.0000 C   0  0
    1.7307   -3.9650    0.0000 O   0  0
    2.6465   -5.1530    0.0000 C   0  0
    3.7883   -2.3810    0.0000 C   0  0
    4.7044   -3.5698    0.0000 O   0  0
    6.1913   -3.3719    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 12  1  0
 22 23  1  0
 23  5  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 27  3  1  0
 27 28  1  0
 28 29  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23953

> <plate>
PLATE 007

> <well>
C6

> <supplier_cmpd_name>
Schizandrin B

> <ctcr_id>
3080

> <supplier_cmpd_id>
T2925

> <smiles>
COc1cc2CC(C)C(C)Cc3cc4OCOc4c(OC)c3c2c(OC)c1OC

> <pd_targets>
{ATR,KMT2A,MEN1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Kinase,Reader,"Protein Kinase",Bromodomain,"Atypical protein kinase group","Atypical protein kinase PIKK family"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","ATR subfamily"}

> <pathway_reactome>
{"DNA Repair","DNA Double-Strand Break Repair","Homology Directed Repair","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","HDR through Homologous Recombination (HRR)","Ho
mologous DNA Pairing and Strand Exchange","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{ATR}

> <broad_moa>
{antioxidant}

> <synonyms>
{"Schisandrin B","Schizandrin B",61281-37-6,61281376,CHEMBL479488,69176-52-9,69176529,Schizandrin-B;Wuweizisu-B;gamma-Schisandrin,SchizandrinB;WuweizisuB;gammaSchisandrin,Schizandrin-B,SchizandrinB,"G
amma-Schisandrin ,(S)","GammaSchisandrin ,(S)",SCHEMBL3380716,DTXSID60976772,HMS3652I13,BCP30085,HY-N0089,HYN0089,BDBM50341711,AKOS01589,T2925,S3600,"Schisandrin B (Sch B)"}

> <pdid>
PD012303

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{108130}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    6.4924   -3.7566    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    3.9015    0.7475    0.0000 O   0  0
    5.1969   -1.5045    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  2  1  0
  5  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 14  1  0
 21 22  1  0
 22  9  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23954

> <plate>
PLATE 007

> <well>
C7

> <supplier_cmpd_name>
Morin

> <ctcr_id>
962

> <supplier_cmpd_id>
T2835

> <smiles>
Oc1ccc(c(O)c1)C2=C(O)C(=O)c3c(O)cc(O)cc3O2

> <pd_targets>
{CSNK2A1,CSNK2A2,CSNK2A3,CSNK2B,MAPK14,CA4,THRB,HSD17B10,MAPT,HPGD,ADORA1,SLC22A12,SYK,NFO,BACE1,E6,POL,GLO1,KMT2A,MEN1,RECQL,PYK,PIM1,CA2,MPG,CA1,DAPK1,ADORA2A,ADORA2B,FABZ,FABG,NFKB1,KDM4E,ALOX15,CH
RM1,THPO,CASP1,POLB,CYP3A4,PTPRS,APP,SRTA,TST,PLK1,XDH,ESR2,MAPK10,CA3,ACP1,GAA,GROES,GROL,HSPD1,HSPE1,DPP3,FABI,APEX1,MCL1,GAG-POL,AURKB,CASP7,TDP1,BLM,USP2,CYP2C9,GPR35,ADORA3,ABCG2}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Other cytosolic protein","Membrane receptor",Transporter,"Unclassified protein","Epigenetic regulator",Kinase,Lyase,"Nuclear receptor",Oxidoreductase,"Family A G protei
n-coupled receptor","Electrochemical transporter",Hydrolase,Protease,Reader,Transferase,Eraser,"Cytochrome P450",Phosphatase,"Primary active transporter","Protein Kinase","Nuclear hormone receptor sub
family 1","Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers","Aspartic protease",Bromodomain,"Lysine demethylase","Cysteine protease","Cytochrome P450 family 3","Protein Ph
osphatase","Nuclear hormone receptor subfamily 3","Metallo protease","Cytochrome P450 family 2","ATP-binding cassette","Other protein kinase group","CMGC protein kinase group","Nuclear hormone recepto
r subfamily 1 group A","Nucleotide-like receptor (family A GPCR)","SLC22 family of organic cation and anion transporters","TK protein kinase group","Aspartic protease AA clan","CAMK protein kinase gro
up","Jumonji domain-containing","Monoamine receptor","Cysteine protease CD clan","Cytochrome P450 family 3A","Tyrosine protein phosphatase","Nuclear hormone receptor subfamily 3 group A","Metallo prot
ease MAE clan","Cysteine protease CA clan","Cytochrome P450 family 2C","Carboxylic acid receptor","ABCG subfamily","Other protein kinase CK2 family","CMGC protein kinase MAPK family","Nuclear hormone 
receptor subfamily 1 group A member 2","Adenosine receptor","Tyrosine protein kinase Syk family","Aspartic protease A1A subfamily","CAMK protein kinase PIM family","CAMK protein kinase DAPK family","A
cetylcholine receptor","Cysteine protease C14 family","Cytochrome P450 3A4","Receptor tyrosine-protein phosphatase","Other protein kinase PLK family","Nuclear hormone receptor subfamily 3 group A memb
er 2","Metallo protease M49 family","Other protein kinase AUR family","Cysteine protease C19 family","Cytochrome P450 2C9","Kynurenic acid receptor","CMGC protein kinase p38 subfamily","CMGC protein k
inase JNK subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Other protein targets","Kinases (EC 2.7.x.x)","Carbonic anhydrases","Nuclear hormone receptors","Eicosanoid turnover","G protein-coupled receptors","SLC superfamily of
 solute carriers","Catalytic receptors","Peptidases and proteinases","Chromatin modifying enzymes","Cytochrome P450","1.-.-.- Oxidoreductases","3.2.1.- Glycosidases","B-cell lymphoma 2 (Bcl-2) protein
 family","ATP-binding cassette transporter family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","1A. Thyroid hormone receptors","Prostaglandin synthases","Adenosine receptors","SLC22 family of orga
nic cation and anion transporters","Receptor kinases","AA: Aspartic (A) Peptidases","CAMK: Calcium/calmodulin-dependent protein kinases","1.14.11.- Histone demethylases",Lipoxygenases,"Acetylcholine r
eceptors (muscarinic)","CD: Cysteine (C) Peptidases","CYP3 family","Receptor tyrosine phosphatase (RTP) family","Steroid hormone receptors","MA: Metallo (M) Peptidases","2.1.1.43 Histone methyltransfe
rases (HMTs)","CA: Cysteine (C) Peptidases","CYP2 family: drug metabolising subset","Orphan and other 7TM receptors","ABCG subfamily","Mitogen-activated protein kinases (MAP kinases)","Urate transport
er","TK: Tyrosine kinase","A1: Pepsin","PIM family","Death-associated kinase (DAPK) family","C14: Caspase","Other protein kinases","3A. Estrogen receptors","M49: Dipeptidyl-peptidase III","C19: Ubiqui
tin-specific protease","Class A Orphans","p38 subfamily","Non-receptor tyrosine kinases (nRTKs)","Polo-like kinase (PLK) family","JNK subfamily","Aurora kinase (Aur) family","Syk family"}

> <pathway_reactome>
{"Immune System","Transport of small molecules","Metabolism of proteins",Metabolism,"Neuronal System","Signal Transduction",Disease,"DNA Repair","Programmed Cell Death",Hemostasis,"Gene expression (Tr
anscription)","Cell Cycle","Innate Immune System","O2/CO2 exchange in erythrocytes","Post-translational protein modification","Metabolism of amino acids and derivatives","Transmission across Chemical 
Synapses","Metabolism of lipids","Signaling by GPCR","SLC-mediated transmembrane transport","Infectious disease","Amyloid fiber formation","The citric acid (TCA) cycle and respiratory electron transpo
rt","Diseases of signal transduction by growth factor receptors and second messengers","Base Excision Repair","Cytokine Signaling in Immune system",Apoptosis,"Platelet activation","signaling and aggre
gation","RNA Polymerase II Transcription","Signaling by Receptor Tyrosine Kinases",Mitotic,"Metabolism of nucleotides","Intracellular signaling by second messengers","Reversible hydration of carbon di
oxide","Diseases of metabolism","DNA Double-Strand Break Repair","Biological oxidations","Abacavir transport and metabolism","Toll-like Receptor Cascades","Erythrocytes take up carbon dioxide and rele
ase oxygen",SUMOylation,"Branched-chain amino acid catabolism","Neurotransmitter receptors and postsynaptic signal transmission","Biosynthesis of specialized proresolving mediators (SPMs)","GPCR ligan
d binding","Transport of bile salts and organic acids","metal ions and amine compounds","Leishmania infection","Pyruvate metabolism and Citric Acid (TCA) cycle","FLT3 signaling in disease","Base-Excis
ion Repair","AP Site Formation","Signaling by Interleukins","Caspase activation via extrinsic apoptotic signalling pathway","Platelet Aggregation (Plug Formation)","Generic Transcription Pathway","Res
olution of Abasic Sites (AP sites)","Signaling by NTRKs","Sulfur amino acid metabolism","Mitotic G2-G2/M phases","Nucleobase catabolism","PIP3 activates AKT signaling","Diseases of carbohydrate metabo
lism","HIV Infection","M Phase","Intrinsic Pathway for Apoptosis","Nonhomologous End-Joining (NHEJ)","Homology Directed Repair","Phase I - Functionalization of compounds","Abacavir transmembrane trans
port","Toll Like Receptor 5 (TLR5) Cascade","SUMO E3 ligases SUMOylate target proteins","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DHA-derived SPMs","Class A/1 (Rhodopsin-
like receptors)","Organic cation/anion/zwitterion transport","Leishmania parasite growth and survival","Pyruvate metabolism","Signaling by FLT3 ITD and TKD mutants",Depurination,"Interleukin-12 family
 signaling","Caspase activation via Dependence Receptors in the absence of ligand","Interleukin-1 family signaling","Biosynthesis of DPA-derived SPMs","Transcriptional Regulation by TP53","Resolution 
of AP sites via the multiple-nucleotide patch replacement pathway","Signaling by NTRK3 (TRKC)","Degradation of cysteine and homocysteine","G2/M Transition","Purine catabolism","Negative regulation of 
the PI3K/AKT network","Glycogen storage diseases","Transcriptional regulation by RUNX1","Interleukin-4 and Interleukin-13 signaling","HIV Life Cycle","Mitotic Metaphase and Anaphase","Apoptotic factor
-mediated response","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Cytochrome P450 - arranged by substrate type","MyD88 cascade initiated on plasma membrane","SUMOylati
on of intracellular receptors","Post NMDA receptor activation events","Biosynthesis of D-series resolvins","Nucleotide-like (purinergic) receptors","Organic anion transport","Anti-inflammatory respons
e favouring Leishmania parasite infection","STAT5 activation downstream of FLT3 ITD mutants","Cleavage of the damaged purine","Interleukin-12 signaling","Interleukin-1 signaling","Biosynthesis of DPAn
-3 SPMs","Amine ligand-binding receptors","TP53 Regulates Transcription of Cell Death Genes","PCNA-Dependent Long Patch Base Excision Repair","Biosynthesis of maresins","Sulfide oxidation to sulfate",
"Centrosome maturation",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Glycogen storage disease type II (GAA)","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function
","Early Phase of HIV Life Cycle","Mitotic Anaphase","Cytochrome c-mediated apoptotic response","HDR through Homologous Recombination (HRR)","Regulation of TP53 Activity",Xenobiotics,"MAP kinase activ
ation","Activation of AMPK downstream of NMDARs","Adenosine P1 receptors","FCGR3A-mediated IL10 synthesis","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","MAP3K8 
(TPL2)-dependent MAPK1/3 activation","Biosynthesis of DPAn-3-derived protectins and resolvins","Muscarinic acetylcholine receptors","TP53 Regulates Transcription of Caspase Activators and Caspases","B
iosynthesis of maresin-like SPMs","TAK1 activates NFkB by phosphorylation and activation of IKKs complex","ADORA2B mediated anti-inflammatory cytokines production","Loss of proteins required for inter
phase microtubule organization from the centrosome","Integration of provirus","Separation of Sister Chromatids","Activation of caspases through apoptosome-mediated cleavage","Homologous DNA Pairing an
d Strand Exchange","Regulation of TP53 Expression and Degradation","CYP2E1 reactions","MAPK targets/ Nuclear events mediated by MAP kinases","Loss of Nlp from mitotic centrosomes","2-LTR circle format
ion","Presynaptic phase of homologous DNA pairing and strand exchange","Regulation of TP53 Degradation","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{ADORA2A,ESR2,FASN,MCL1,SLC22A12}

> <broad_moa>
{"cytochrome P450 inhibitor"}

> <synonyms>
{NCGC00261461-01,NCGC0026146101,NCI60_001647,NCI60001647,NCI60-001647,"NCI60 001647",DB-051497,DB051497,morin,480-16-0,480160,Aurantica,"Calico Yellow",Al-Morin,AlMorin,"Toxylon Pomiferum","2',3,4',5,
7-Pentahydroxyflavone","2',3,4',5,7Pentahydroxyflavone","2-(2,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one","2(2,4Dihydroxyphenyl)3,5,7trihydroxy4Hchromen4one","Bois d,Arc","Osage Orange","Osa
ge Orange Extr",T2835,1502259,Morin,MORIN}

> <pdid>
PD001327

> <targets>
{}

> <classes>
{"P450 and ATPase inhibitor"}

> <pubchem_cids>
{5281670}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 77 84  0  0  1  0            999 V2000
    2.5901    3.0041    0.0000 C   0  0  1  0  0  0
    3.8892    3.7541    0.0000 C   0  0  1  0  0  0
    3.8893    5.2541    0.0000 C   0  0  2  0  0  0
    2.5903    6.0042    0.0000 C   0  0  1  0  0  0
    1.2912    5.2542    0.0000 C   0  0  2  0  0  0
    1.2911    3.7542    0.0000 O   0  0
   -0.0070    6.0073    0.0000 C   0  0
   -1.3081    5.2609    0.0000 O   0  0
    2.5903    7.5042    0.0000 O   0  0
    5.1883    6.0041    0.0000 O   0  0
    4.7552    3.2541    0.0000 O   0  0
    2.5931    1.5032    0.0000 O   0  0
    3.8939    0.7546    0.0000 C   0  0  1  0  0  0
    3.8990   -0.7455    0.0000 C   0  0  1  0  0  0
    5.2007   -1.4909    0.0000 O   0  0
    6.4972   -0.7364    0.0000 C   0  0  1  0  0  0
    6.4920    0.7636    0.0000 C   0  0  2  0  0  0
    5.1903    1.5091    0.0000 C   0  0  2  0  0  0
    5.1869    2.5091    0.0000 O   0  0
    7.7884    1.5181    0.0000 O   0  0
    7.7980   -1.4850    0.0000 C   0  0
    7.8010   -2.9850    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.3164   -2.2191    0.0000 C   0  0
    1.3163   -2.2193    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0  1  0  0  0
   -5.1962    1.5000    0.0000 C   0  0  2  0  0  0
   -6.6088    1.0136    0.0000 C   0  0
   -7.4983    2.2214    0.0000 C   0  0
   -6.6244    3.4406    0.0000 C   0  0  1  0  0  0
   -5.1962    3.0000    0.0000 C   0  0  1  0  0  0
   -3.8971    3.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -3.8971    5.2500    0.0000 O   0  0
   -7.1015    4.8610    0.0000 C   0  0  2  0  0  0
   -8.0944    3.7366    0.0000 C   0  0
   -6.1103    5.9879    0.0000 C   0  0
   -4.6386    5.6940    0.0000 C   0  0
   -3.6474    6.8210    0.0000 C   0  0
   -2.1757    6.5270    0.0000 C   0  0
   -1.1850    7.6534    0.0000 C   0  0
   -1.8553    5.5797    0.0000 C   0  0
   -8.5724    5.1592    0.0000 O   0  0
   -9.0504    6.5819    0.0000 C   0  0  1  0  0  0
  -10.5201    6.8822    0.0000 C   0  0  1  0  0  0
  -10.9949    8.3051    0.0000 C   0  0  2  0  0  0
  -10.0001    9.4277    0.0000 C   0  0  1  0  0  0
   -8.5305    9.1275    0.0000 C   0  0  2  0  0  0
   -8.0556    7.7047    0.0000 O   0  0
   -7.5374   10.2529    0.0000 C   0  0
   -8.0146   11.6758    0.0000 O   0  0
   -7.0215   12.8012    0.0000 C   0  0  1  0  0  0
   -7.4964   14.2241    0.0000 C   0  0  1  0  0  0
   -6.5016   15.3467    0.0000 C   0  0  2  0  0  0
   -5.0319   15.0466    0.0000 C   0  0  1  0  0  0
   -4.5570   13.6237    0.0000 C   0  0  2  0  0  0
   -5.5518   12.5011    0.0000 O   0  0
   -3.0859   13.3265    0.0000 C   0  0
   -2.0928   14.4506    0.0000 O   0  0
   -4.0371   16.1693    0.0000 O   0  0
   -6.9765   16.7696    0.0000 O   0  0
   -8.9660   14.5243    0.0000 O   0  0
  -10.4750   10.8506    0.0000 O   0  0
  -12.4646    8.6053    0.0000 O   0  0
  -11.5149    5.7596    0.0000 O   0  0
   -5.2920    0.5046    0.0000 C   0  0
   -4.7631    0.2500    0.0000 C   0  0
   -1.2990    2.2500    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  6
  7  8  1  0
  4  9  1  1
  3 10  1  6
  2 11  1  1
  1 12  1  6
 13 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 18 19  1  1
 17 20  1  6
 16 21  1  1
 21 22  1  0
 14 23  1  1
 24 23  1  6
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 29 30  1  0
 29 31  1  0
 28 32  1  6
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 38 37  1  6
 39 38  1  1
 39 35  1  0
 39 40  1  0
 40 41  1  0
 42 41  1  6
 42 27  1  0
 42 34  1  0
 40 43  1  6
 38 44  1  0
 44 45  1  6
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  3
 49 50  1  0
 49 51  1  0
 44 52  1  0
 53 52  1  1
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 53  1  0
 57 59  1  1
 59 60  1  0
 61 60  1  1
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 61  1  0
 65 67  1  1
 67 68  1  0
 64 69  1  6
 63 70  1  1
 62 71  1  6
 56 72  1  6
 55 73  1  1
 54 74  1  6
 35 75  1  1
 34 76  1  6
 27 77  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23955

> <plate>
PLATE 007

> <well>
C8

> <supplier_cmpd_name>
Ginsenoside Rb1

> <ctcr_id>
11891

> <supplier_cmpd_id>
T2822

> <smiles>
[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@]1([C@@]3(CC[C@@H]([C@H]3[C@@H](C[C@H]21)O)[C@](C)(CCC=C(C)C)O[C@H]1[C@@H]([C@H
]([C@@H]([C@H](O1)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)C)C)C

> <pd_targets>
{PRKAA2,PRKAB1,PRKAG1,SLCO1B3}

> <pathway_gtopdb>
{Enzyme,Transporter,Kinase,"Electrochemical transporter","Protein Kinase","SLC superfamily of solute carriers","CAMK protein kinase group","SLC21/SLCO family of organic anion transporting polypeptides
","CAMK protein kinase CAMK1 family","CAMK protein kinase AMPK subfamily"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLCO family of organic anion transporting polypeptides"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of steroids","Bile acid and bile salt metabolism","Recycling of bile acids and salts"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Ginsenoside rb1","Gynosaponin C",41753-43-9,41753439,ginsenoside-Rb1,ginsenosideRb1,"Sanchinoside E1","Panax saponin E","Arasaponin E1","Pseudoginsenoside D","Gypenoside III","Panaxsaponin E",UNII-7
413S0WMH6,UNII7413S0WMH6,"(20S)-ginsenoside Rb1","(20S)ginsenoside Rb1",CHEMBL501515,"GRb 1",CHEBI:6,T2822,"Ginsenoside Rb1"}

> <pdid>
PD012060

> <targets>
{Autophagy,IRAK,Mitophagy,(Na,K)-ATPase,NF-¦ÊB,HSV,Na+/K+ ATPase,NF-ºB}

> <classes>
{Autophagy,Immunology/Inflammation,Membrane Transporter/Ion Channel,NF-¦ÊB,Anti-infection,NF-ºB}

> <pubchem_cids>
{9898279}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 42 44  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0031    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8977   -3.7504    0.0000 C   0  0
   -5.1981   -3.0025    0.0000 C   0  0
   -5.2005   -1.5025    0.0000 C   0  0
   -6.4959   -3.7546    0.0000 C   0  0
   -6.4935   -5.2546    0.0000 C   0  0
   -7.7914   -6.0067    0.0000 C   0  0
   -9.0939   -5.2610    0.0000 C   0  0
  -10.3906   -6.0149    0.0000 C   0  0
   -9.0989   -3.7610    0.0000 C   0  0
   -7.7890   -7.5067    0.0000 C   0  0
   -9.0868   -8.2587    0.0000 O   0  0
   -6.4888   -8.2546    0.0000 C   0  0
   -6.4864   -9.7546    0.0000 O   0  0
   -5.1909   -7.5025    0.0000 C   0  0
   -3.8915   -8.2535    0.0000 C   0  0
   -3.8912   -9.7535    0.0000 O   0  0
   -5.1933   -6.0025    0.0000 C   0  0
   -3.8955   -5.2505    0.0000 C   0  0
   -2.5953   -5.9984    0.0000 O   0  0
    7.6990   -2.2511    0.0000 C   0  0
    7.6990   -3.7511    0.0000 C   0  0
    6.3997   -4.5007    0.0000 O   0  0
    8.9983   -4.5007    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19  4  1  0
 19 12  1  0
 15 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 25 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  2  0
 33 36  1  0
 36 24  1  0
 36 37  2  0
 37 20  1  0
 37 38  1  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23956

> <plate>
PLATE 007

> <well>
C9

> <supplier_cmpd_name>
Gossypol acetic acid

> <ctcr_id>
5765

> <supplier_cmpd_id>
T2730

> <smiles>
CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)c3c(C)cc4c(C(C)C)c(O)c(O)c(C=O)c4c3O.CC(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"OSSYPOLACETIC ACID COMPLE","Gossypol acetic acid","gossypol-Acetic acid","gossypolAcetic acid",12542-36-8,12542368,"Gossypol acetate","Acetate gossypol",866541-93-7,866541937,"Gossypol (acetic acid)
","(-)-Gossypol acetic acid","()Gossypol acetic acid","GOSSYPOL-ACETIC ACID COMPLEX","GOSSYPOLACETIC ACID COMPLEX",AT101,5453-04-3,5453043,"(S)-Gossypol (ace","(S)Gossypol (ace",T6396,T2730,1502099,"A
T101 acetate"}

> <pdid>

> <targets>
{}

> <classes>
{"male contraceptive"}

> <pubchem_cids>
{227456}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 30 33  0  0  1  0            999 V2000
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -5.1953    1.5031    0.0000 O   0  0
   -5.1932    3.0039    0.0000 C   0  0  1  0  0  0
   -6.4896    3.7585    0.0000 C   0  0  1  0  0  0
   -6.4844    5.2585    0.0000 C   0  0  2  0  0  0
   -5.1828    6.0040    0.0000 C   0  0  1  0  0  0
   -3.8864    5.2495    0.0000 C   0  0  2  0  0  0
   -3.8916    3.7495    0.0000 O   0  0
   -2.5856    5.9981    0.0000 C   0  0
   -2.5825    7.4981    0.0000 O   0  0
   -5.1776    7.5040    0.0000 O   0  0
   -7.7809    6.0129    0.0000 O   0  0
   -7.7913    3.0130    0.0000 O   0  0
    6.4924   -3.7566    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  7  1  0
 12 13  2  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 10  1  0
 16 18  1  0
 19 18  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 23 25  1  1
 25 26  1  0
 22 27  1  6
 21 28  1  1
 20 29  1  6
  3 30  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23957

> <plate>
PLATE 007

> <well>
C10

> <supplier_cmpd_name>
Daidzin

> <ctcr_id>
11156

> <supplier_cmpd_id>
T2901

> <smiles>
c1cc(ccc1c1coc2c(c1=O)ccc(c2)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O

> <pd_targets>
{ALDH2,RAB9A,SMN1,ALDH1B1,ALDH1A2,IL2,NPC1,STX1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Secreted protein",Transporter,"Unclassified protein",Oxidoreductase,Hydrolase,Reader,"Methyl-lysine/arginine binding protein","Tudor domain"}

> <pathway_chembl>
{Enzymes,Transporters,"1.-.-.- Oxidoreductases","SLC superfamily of solute carriers","SLC65 NPC-type cholesterol transporters"}

> <pathway_reactome>
{"Neuronal System","Signal Transduction","Metabolism of RNA",Metabolism,"Gene expression (Transcription)","Transport of small molecules","Transmission across Chemical Synapses","Signaling by Rho GTPas
es","Metabolism of non-coding RNA","Biological oxidations","Signaling by Nuclear Receptors","RNA Polymerase II Transcription","Plasma lipoprotein assembly",remodeling,"and clearance","Neurotransmitter
 clearance","Rho GTPase cycle","snRNP Assembly","Phase I - Functionalization of compounds","Signaling by Retinoic Acid","Generic Transcription Pathway","Plasma lipoprotein clearance","Serotonin cleara
nce from the synaptic cleft","RHOBTB GTPase Cycle","Ethanol oxidation","RA biosynthesis pathway","Transcriptional regulation by RUNX1","LDL clearance","Metabolism of serotonin","RHOBTB3 ATPase cycle",
"RUNX1 and FOXP3 control the development of regulatory T lymphocytes (Tregs)"}

> <broad_targets>
{ALDH2}

> <broad_moa>
{antioxidant}

> <synonyms>
{Daidzin,552-66-9,552669,Daidzoside,"Daidzein 7-O-glucoside","Daidzein 7Oglucoside","Daidzein 7-glucoside","Daidzein 7glucoside",daidzein-7-o-glucoside,daidzein7oglucoside,"daidzein 7-O-beta-D-glucosi
de","daidzein 7ObetaDglucoside",UNII-4R2X91A5M5,UNII4R2X91A5M5,7-(beta-D-Glucopyranosyloxy)-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one,7(betaDGlucopyranosyloxy)3(4hydroxyphenyl)4H1benzopyran4one,CHEBI:
42202,Daidzein-7-glucos,Daidzein7glucos,T2901}

> <pdid>
PD008540

> <targets>
{ALDH-¢ñ,ALDH-¢ò,Mitochondrial Metabolism,Reverse Transcriptase}

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

> <pubchem_cids>
{107971}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 66 72  0  0  1  0            999 V2000
   -1.3065   -3.7452    0.0000 C   0  0  1  0  0  0
   -1.3065   -5.2452    0.0000 C   0  0  1  0  0  0
   -2.6055   -5.9953    0.0000 C   0  0  1  0  0  0
   -3.9046   -5.2453    0.0000 C   0  0  2  0  0  0
   -3.9047   -3.7453    0.0000 C   0  0  1  0  0  0
   -2.6056   -2.9953    0.0000 O   0  0
   -5.2037   -2.9954    0.0000 C   0  0
   -5.2036   -5.9954    0.0000 O   0  0
   -2.6055   -7.4953    0.0000 O   0  0
   -0.4405   -5.7452    0.0000 O   0  0
   -0.0053   -2.9973    0.0000 O   0  0
    1.2935   -3.7495    0.0000 C   0  0  1  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    3.8915   -3.7585    0.0000 O   0  0
    3.8864   -5.2585    0.0000 C   0  0  1  0  0  0
    2.5847   -6.0040    0.0000 C   0  0  2  0  0  0
    1.2883   -5.2495    0.0000 C   0  0  2  0  0  0
    0.4206   -5.7465    0.0000 O   0  0
    2.5796   -7.5040    0.0000 O   0  0
    5.1851   -6.0107    0.0000 C   0  0
    5.1839   -7.5107    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    3.8976   -0.7537    0.0000 C   0  0  2  0  0  0
    3.9019    0.7463    0.0000 C   0  0  1  0  0  0
    2.6050    1.5000    0.0000 C   0  0
    2.6093    3.0000    0.0000 C   0  0  2  0  0  0
    3.9104    3.7463    0.0000 C   0  0
    5.2073    2.9926    0.0000 C   0  0
    5.2031    1.4926    0.0000 C   0  0  2  0  0  0
    6.4999    0.7389    0.0000 C   0  0  2  0  0  0
    6.4957   -0.7611    0.0000 C   0  0  1  0  0  0
    5.1945   -1.5074    0.0000 C   0  0
    7.7926   -1.5148    0.0000 C   0  0  2  0  0  0
    8.0735   -2.9822    0.0000 C   0  0
    9.5637   -3.1528    0.0000 C   0  0
   10.1865   -1.7882    0.0000 C   0  0  1  0  0  0
    9.0937   -0.7685    0.0000 C   0  0  1  0  0  0
    9.0980    0.7315    0.0000 C   0  0  1  0  0  0
    7.8011    1.4852    0.0000 C   0  0
   10.3992    1.4778    0.0000 O   0  0
   11.6560   -1.4954    0.0000 C   0  0  2  0  0  0
   11.1747   -2.9160    0.0000 C   0  0
   12.1404   -0.0749    0.0000 C   0  0
   11.1532    1.0555    0.0000 C   0  0
   11.6377    2.4760    0.0000 C   0  0
   10.6504    3.6065    0.0000 C   0  0
   11.1346    5.0262    0.0000 C   0  0
    9.6693    3.4131    0.0000 C   0  0
   12.6466   -2.6229    0.0000 O   0  0
   14.1185   -2.3297    0.0000 C   0  0  1  0  0  0
   15.1102   -3.4551    0.0000 C   0  0  1  0  0  0
   16.5807   -3.1591    0.0000 C   0  0  2  0  0  0
   17.0596   -1.7376    0.0000 C   0  0  1  0  0  0
   16.0680   -0.6122    0.0000 C   0  0  2  0  0  0
   14.5975   -0.9082    0.0000 O   0  0
   16.5501    0.8091    0.0000 C   0  0
   18.0210    1.1031    0.0000 O   0  0
   18.5301   -1.4416    0.0000 O   0  0
   17.5723   -4.2846    0.0000 O   0  0
   14.6313   -4.8767    0.0000 O   0  0
    6.9768   -2.0932    0.0000 C   0  0
    6.4928   -1.7611    0.0000 C   0  0
    6.5042    2.2389    0.0000 C   0  0
    1.3124    3.7537    0.0000 O   0  0
    2.6361    0.0003    0.0000 C   0  0
    1.3261    2.2840    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  6
  4  8  1  1
  3  9  1  6
  2 10  1  6
  1 11  1  1
 12 11  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 17 18  1  6
 16 19  1  1
 15 20  1  6
 20 21  1  0
 13 22  1  6
 23 22  1  6
 23 24  1  0
 24 25  1  1
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 23  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 36 35  1  1
 37 36  1  6
 37 33  1  0
 37 38  1  0
 38 39  1  0
 30 39  1  1
 38 40  1  1
 36 41  1  0
 41 42  1  1
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  3
 46 47  1  0
 46 48  1  0
 41 49  1  0
 50 49  1  6
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 50  1  0
 54 56  1  6
 56 57  1  0
 53 58  1  1
 52 59  1  6
 51 60  1  1
 33 61  1  6
 31 62  1  1
 29 63  1  1
 26 64  1  1
 25 65  1  0
 25 66  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23958

> <plate>
PLATE 007

> <well>
C11

> <supplier_cmpd_name>
Ginsenoside Re

> <ctcr_id>
11892

> <supplier_cmpd_id>
T2872

> <smiles>
[C@@H]1([C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO)O[C@@H]1[C@H]2C([C@H](CC[C@@]2([C@@H]2[C@@](C1)([C@@]1(CC[C@@H]([C@H]1[C@@H](C2)O)[C@](C)(CCC=C(C)C)O[C@H]1[C@@H
]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C)C)O)(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

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

> <synonyms>
{"Ginsenoside Re","Ginsenoside B2",52286-59-6,52286596,ginsenoside-Re,ginsenosideRe,"Panaxoside RE",UNII-46F3R0BL3I,UNII46F3R0BL3I,"Chikusetsusaponin IVc",51542-56-4,51542564,"NSC 308877",46F3R0BL3I,C
HEMBL510095,CHEBI:77148,MFCD00133369,NSC-308877,NSC308877,"EINECS 257-814-6","EINECS 2578146",(20S)-ginsenoside,(20S)ginsenoside,T2872}

> <pdid>
PD018664

> <targets>
{Amyloid-¦Â,JNK,NF-¦ÊB,Amyloid-²,Endogenous Metabolite,NF-ºB}

> <classes>
{MAPK,Neuroscience,NF-¦ÊB,MAPK/ERK Pathway,Metabolic Enzyme/Protease,Neuronal Signaling,NF-ºB}

> <pubchem_cids>
{441921}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 14 16  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.6105   -5.2165    0.0000 C   0  0
   -3.1022   -5.3733    0.0000 C   0  0
   -3.7124   -4.0030    0.0000 O   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  8  1  0
  9 13  1  0
 13 14  2  0
 14  1  1  0
 14  6  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23959

> <plate>
PLATE 007

> <well>
D2

> <supplier_cmpd_name>
Psoralen

> <ctcr_id>
11157

> <supplier_cmpd_id>
T2942

> <smiles>
c1cc(=O)oc2cc3c(cco3)cc12

> <pd_targets>
{CYP2C19,CYP2A6,ACHE,NFKB1,CYP2C9,MAOA,KDM4E,LEF,CYP3A4,HSD17B10,CYP2D6}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Epigenetic regulator","Cytochrome P450",Hydrolase,Oxidoreductase,Eraser,Protease,"Cytochrome P450 family 2","Lysine demethylase","Metallo protease","Cytochrome P450 
family 3","Cytochrome P450 family 2C","Cytochrome P450 family 2A","Jumonji domain-containing","Metallo protease MAE clan","Cytochrome P450 family 3A","Cytochrome P450 family 2D","Cytochrome P450 2C19"
,"Cytochrome P450 2A6","Cytochrome P450 2C9","Metallo protease M34 family","Cytochrome P450 3A4","Cytochrome P450 2D6"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","Acetylcholine turnover","Catecholamine turnover","Chromatin modifying enzymes","CYP2 family: drug metabolising subset","1.14.11.- Histone demethylases","CYP3 family"}

> <pathway_reactome>
{Metabolism,"Immune System",Disease,"Biological oxidations","Metabolism of lipids","Cytokine Signaling in Immune system","Infectious disease","Metabolism of amino acids and derivatives","Phase I - Fun
ctionalization of compounds","Phospholipid metabolism","Signaling by Interleukins","Uptake and actions of bacterial toxins","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain 
amino acid catabolism","Cytochrome P450 - arranged by substrate type","Glycerophospholipid biosynthesis","Interleukin-1 family signaling","Amine Oxidase reactions","Uptake and function of anthrax toxi
ns","Biosynthesis of DHA-derived SPMs",Xenobiotics,"Synthesis of PC","Interleukin-1 signaling","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Biosynthesis of maresins","CY
P2E1 reactions","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{MAOA,MAOB}

> <broad_moa>
{}

> <synonyms>
{Psoralen,66-97-7,66977,Ficusin,"7H-Furo(3,2-g)chromen-7-one","7HFuro(3,2g)chromen7one",Furocoumarin,Psoralene,"7H-Furo(3,2-g)(1)benzopyran-7-one","7HFuro(3,2g)(1)benzopyran7one",Psorline-P,PsorlineP,
"furo(3,2-g)chromen-7-one","furo(3,2g)chromen7one","6,7-Furanocoumarin","6,7Furanocoumarin","Furo(3,2-g)coumarin","Furo(3,2g)coumarin","Furo(2',3',7,6)coumarin","Furo(3,2-g)-coumarin",F,T2942}

> <pdid>
PD012057

> <targets>
{DNA/RNA Synthesis,Apoptosis,HIV,Influenza Virus}

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

> <pubchem_cids>
{6199}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 32 35  0  0  1  0            999 V2000
    1.2935   -3.7495    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0
    2.5987    1.5004    0.0000 C   0  0
    2.6012    3.0005    0.0000 C   0  0
    3.9014    3.7484    0.0000 C   0  0
    3.9038    5.2484    0.0000 O   0  0
    5.1993    2.9963    0.0000 C   0  0
    6.4995    3.7443    0.0000 O   0  0
    5.1969    1.4963    0.0000 C   0  0
    3.8967    0.7484    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0  2  0  0  0
    5.1932   -3.0130    0.0000 O   0  0
    3.8864   -5.2585    0.0000 C   0  0  2  0  0  0
    5.1828   -6.0130    0.0000 O   0  0
    2.5847   -6.0040    0.0000 C   0  0  1  0  0  0
    2.5796   -7.5040    0.0000 O   0  0
    1.2883   -5.2495    0.0000 C   0  0  2  0  0  0
   -0.0133   -5.9950    0.0000 C   0  0
  1  2  1  0
  2  3  1  1
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  4  1  0
  9 10  2  0
  8 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16  7  1  0
  5 17  1  6
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 17  1  0
  2 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  1  1
 29 31  1  0
 31  1  1  0
 31 32  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23960

> <plate>
PLATE 007

> <well>
D3

> <supplier_cmpd_name>
Astilbin

> <ctcr_id>
12293

> <supplier_cmpd_id>
T2794

> <smiles>
O1[C@@H](O[C@@H]2[C@H](Oc3c(C2=O)c(O)cc(O)c3)c2cc(O)c(O)cc2)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1C

> <pd_targets>
{P4HB}

> <pathway_gtopdb>
{Enzyme,Isomerase}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Immune System","Cytokine Signaling in Immune system","Signaling by Interleukins","Interleukin-12 family signaling","Interleukin-12 signaling"}

> <broad_targets>
{}

> <broad_moa>
{"nuclear factor erythroid derived","like (NRF2) activator"}

> <synonyms>
{Astilbin,29838-67-3,29838673,Isoastilbin,"Taxifolin 3-O-rhamnoside","Taxifolin 3Orhamnoside",Neoisoastilbin,CHEBI:38200,Dihydroquercitrin,54081-48-0,54081480,CHEMBL486017,MEGxp0_000363,MEGxp0000363,M
EGxp0-000363,"MEGxp0 000363",ACon1_000616,ACon1000616,ACon1-000616,"ACon1 000616",dihydroquercetin-3-O-alpha-LRhap,dihydroquercetin3OalphaLRhap,DTXSID501019948,AMY22307,HY-N0509,HYN0509,s3932,ZINC3115
6118,AKOS0,T2794}

> <pdid>
PD087244

> <targets>
{Keap1-Nrf2,NF-¦ÊB,TNF-¦Á}

> <classes>
{Apoptosis,NF-¦ÊB}

> <pubchem_cids>
{119258}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    2.5875   -5.9994    0.0000 C   0  0
    3.8888   -5.2533    0.0000 O   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981    3.0000    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
    6.4924   -3.7566    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
 19  9  1  0
 16 20  1  0
 14 21  1  0
 10 22  1  0
  4 23  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23961

> <plate>
PLATE 007

> <well>
D4

> <supplier_cmpd_name>
Isorhamnetin

> <ctcr_id>
12243

> <supplier_cmpd_id>
T2836

> <smiles>
COc1c(ccc(c1)c1c(c(=O)c2c(cc(cc2o1)O)O)O)O

> <pd_targets>
{CA12,CYP1A2,MAPK14,MAPK10,CA4,CA2,FABG,CYP1B1,KMT2A,MEN1,IP6K2,CA7,CYP1A1,XDH,AURKB,FABI,IPMK}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Lyase,"Cytochrome P450",Kinase,Reader,Transferase,Oxidoreductase,"Cytochrome P450 family 1","Protein Kinase",Bromodomain,"Cytochrome P450 family 1A","CMGC protein kinase
 group","Cytochrome P450 family 1B","Other protein kinase group","Cytochrome P450 1A1","CMGC protein kinase MAPK family","Cytochrome P450 1B1","Other protein kinase AUR family","CMGC protein kinase p3
8 subfamily","CMGC protein kinase JNK subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Carbonic anhydrases","Cytochrome P450","Kinases (EC 2.7.x.x)","1.-.-.- Oxidoreductases","Catalytic receptors","CYP1 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Recepto
r kinases","Mitogen-activated protein kinases (MAP kinases)","Other protein kinases","p38 subfamily","JNK subfamily","Aurora kinase (Aur) family"}

> <pathway_reactome>
{Metabolism,"Immune System","Transport of small molecules","Cell Cycle","Reversible hydration of carbon dioxide","Biological oxidations","Innate Immune System","O2/CO2 exchange in erythrocytes","Cytok
ine Signaling in Immune system","Metabolism of nucleotides",Mitotic,"Inositol phosphate metabolism","Phase I - Functionalization of compounds","Toll-like Receptor Cascades","Erythrocytes take up carbo
n dioxide and release oxygen","Interferon Signaling","Nucleobase catabolism","M Phase","Synthesis of IPs in the nucleus","Cytochrome P450 - arranged by substrate type","Toll Like Receptor 5 (TLR5) Cas
cade","Interferon alpha/beta signaling","Purine catabolism","Mitotic Metaphase and Anaphase",Xenobiotics,"MyD88 cascade initiated on plasma membrane","Endogenous sterols","Mitotic Anaphase","Aromatic 
amines can be N-hydroxylated or N-dealkylated by CYP1A2","MAP kinase activation","Separation of Sister Chromatids","MAPK targets/ Nuclear events mediated by MAP kinases","Activation of the AP-1 family
 of transcription factors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Isorhamnetin,480-19-3,480193,3-Methylquercetin,3Methylquercetin,Isorhamnetol,"Quercetin 3'-methyl ether","Quercetin 3'methyl ether",3'-Methoxyquercetin,3'Methoxyquercetin,isorhamnetine,3'-O-Methylque
rcetin,3'OMethylquercetin,"3'-Methoxy-3,4',5,7-tetrahydroxyflavone","3'Methoxy3,4',5,7tetrahydroxyflavone",3,5,7-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one,7Trihydroxy2(4hydroxy3methoxy
phenyl)4Hchromen4one,T2836}

> <pdid>
PD018337

> <targets>
{MEK,PI3K,Endogenous Metabolite}

> <classes>
{MAPK,PI3K/Akt/mTOR,MAPK/ERK Pathway,Metabolic Enzyme/Protease}

> <pubchem_cids>
{5281654}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 34 37  0  0  1  0            999 V2000
   -3.2625   -8.8345    0.0000 C   0  0
   -1.7962   -9.1509    0.0000 C   0  0
   -2.8035  -10.2623    0.0000 C   0  0
   -1.3375  -10.5790    0.0000 O   0  0
   -0.7889   -8.0383    0.0000 C   0  0
   -1.2479   -6.6094    0.0000 C   0  0
   -0.2405   -5.4968    0.0000 C   0  0  1  0  0  0
    1.2257   -5.8132    0.0000 O   0  0
   -0.6995   -4.0679    0.0000 C   0  0  2  0  0  0
   -1.0057   -3.1159    0.0000 C   0  0
   -2.1657   -3.7515    0.0000 O   0  0
    0.3061   -2.9572    0.0000 C   0  0  1  0  0  0
    1.7979   -3.1140    0.0000 C   0  0
    2.4080   -1.7436    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    2.6686   -0.1382    0.0000 O   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    3.8971    3.7500    0.0000 O   0  0
    1.2990    3.7500    0.0000 C   0  0  2  0  0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0  1  0  0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0  1  0  0  0
   -2.5981    6.0000    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.8097   -2.0868    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  1
  9 11  1  0
  9 12  1  0
 12 13  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  1
 22 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  0
 28 21  1  0
 28 29  1  6
 28 30  1  0
 30 17  1  0
 30 31  1  6
 31 32  1  0
 32 33  1  0
 33 12  1  0
 33 15  1  0
 33 34  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23962

> <plate>
PLATE 007

> <well>
D5

> <supplier_cmpd_name>
Ecdysterone

> <ctcr_id>
7203

> <supplier_cmpd_id>
T2881

> <smiles>
CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C

> <pd_targets>
{ECR,USP,LDECR-A,LDUSP}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group H","Nuclear hormone receptor subfamily 1 group H member 1"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"ecdysone receptor modulator"}

> <synonyms>
{0HYDROXYECDYSON,s2417,AKOS004120029,20-HYDROXYECDYSONE,20HYDROXYECDYSONE,5289-74-7,5289747,Crustecdysone,Ecdysterone,beta-Ecdysone,betaEcdysone,"Polypodine A",Commisterone,Crustecdyson,Isoinokosteron
e,Viticosterone,Ecdysteron,"20-OH ecdysone","20OH ecdysone",beta-ECDYSTERONE,betaECDYSTERONE,THE-7,THE7,Hydroxyecdysone,"Insect m",S2417,20-Hydroxyecdysone}

> <pdid>
PD001221

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{5459840}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 63 63  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0031    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4003    1.4841    0.0000 C   0  0
  -10.4029    2.9841    0.0000 C   0  0
  -11.6990    0.7318    0.0000 C   0  0
  -13.0003    1.4796    0.0000 C   0  0
  -14.2989    0.7273    0.0000 C   0  0
  -15.6002    1.4750    0.0000 C   0  0
  -15.6028    2.9750    0.0000 C   0  0
  -16.8989    0.7228    0.0000 C   0  0
  -18.2002    1.4705    0.0000 C   0  0
  -19.4989    0.7182    0.0000 C   0  0
  -20.8002    1.4660    0.0000 C   0  0
  -22.0974    0.7129    0.0000 C   0  0
  -20.8042    2.9668    0.0000 C   0  0
  -22.1055    3.7145    0.0000 C   0  0
  -22.1096    5.2153    0.0000 C   0  0
  -23.4109    5.9631    0.0000 C   0  0
  -24.7081    5.2100    0.0000 C   0  0
  -23.4149    7.4639    0.0000 C   0  0
  -24.7162    8.2116    0.0000 C   0  0
  -24.7203    9.7124    0.0000 C   0  0
  -26.0216   10.4602    0.0000 C   0  0
  -27.3188    9.7071    0.0000 C   0  0
  -26.0256   11.9610    0.0000 C   0  0
  -27.3269   12.7087    0.0000 C   0  0
  -27.3310   14.2095    0.0000 C   0  0
  -28.6322   14.9573    0.0000 C   0  0
  -29.9295   14.2042    0.0000 C   0  0
  -28.6363   16.4581    0.0000 C   0  0
  -29.9376   17.2058    0.0000 C   0  0
  -29.9416   18.7066    0.0000 C   0  0
  -31.2429   19.4544    0.0000 C   0  0
  -32.5402   18.7013    0.0000 C   0  0
  -31.2470   20.9552    0.0000 C   0  0
  -32.5483   21.7029    0.0000 C   0  0
  -32.5523   23.2037    0.0000 C   0  0
  -33.8536   23.9514    0.0000 C   0  0
  -35.1509   23.1984    0.0000 C   0  0
  -33.8577   25.4523    0.0000 C   0  0
  -35.1590   26.2000    0.0000 C   0  0
  -35.1630   27.7008    0.0000 C   0  0
  -36.4643   28.4485    0.0000 C   0  0
  -36.4684   29.9485    0.0000 C   0  0
  -37.7616   27.6955    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
 12  3  1  0
 12 13  2  0
  9 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  3
 61 62  1  0
 61 63  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23963

> <plate>
PLATE 007

> <well>
D6

> <supplier_cmpd_name>
Coenzyme Q10

> <ctcr_id>
2859

> <supplier_cmpd_id>
T2796

> <smiles>
COC1=C(OC)C(=O)C(=C(C)C1=O)C\C=C(C)\CC\C=C(C)\CC\C=C(C)\CC\C=C(C)/CC/C=C(C)/CC/C=C(C)/CC/C=C(C)/CC/C=C(C)/CC/C=C(C)/CCC=C(C)C

> <pd_targets>
{LMNA,NDUFV3,SDHA}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,Oxidoreductase}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle",Metabolism,Mitotic,"The citric acid (TCA) cycle and respiratory electron transport","M Phase","Respiratory electron transport","ATP synthesis by chemiosmotic coupling","and heat producti
on by uncoupling proteins.","Pyruvate metabolism and Citric Acid (TCA) cycle","Mitotic Metaphase and Anaphase","Citric acid cycle (TCA cycle)","Mitotic Anaphase","Complex I biogenesis","Nuclear Envelo
pe (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{UBIDECARENEONE,Spectrum5_000338,Spectrum5000338,Spectrum5-000338,"Spectrum5 000338",BSPBio_002745,BSPBio002745,BSPBio-002745,"BSPBio 002745",CCG-39039,CCG39039,SDCCGMLS-0066808.P001,SDCCGMLS0066808.P
001,NCGC00095322-01,NCGC0009532201,NCGC00095322-02,NCGC0009532202,SR-05000002787,SR05000002787,SR-05000002787-1,SR050000027871,T2796,1504013,"Coenzyme Q10"}

> <pdid>
PD000769

> <targets>
{Endogenous Metabolite,Ferroptosis,Reactive Oxygen Species}

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

> <pubchem_cids>
{6857782}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 32 35  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0  1  0  0  0
   -5.1953    1.5031    0.0000 O   0  0
   -5.1932    3.0039    0.0000 C   0  0
   -3.8929    3.7516    0.0000 O   0  0
   -6.4914    3.7570    0.0000 C   0  0
   -6.4915    5.2570    0.0000 C   0  0
   -7.7905    6.0070    0.0000 C   0  0
   -7.7905    7.5070    0.0000 O   0  0
   -9.0896    5.2570    0.0000 C   0  0
  -10.3886    6.0071    0.0000 O   0  0
   -9.0896    3.7570    0.0000 C   0  0
  -10.3886    3.0071    0.0000 O   0  0
   -7.7906    3.0070    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -5.1993   -3.0005    0.0000 C   0  0
   -6.4995   -3.7484    0.0000 C   0  0
   -7.7973   -2.9964    0.0000 C   0  0
   -9.0976   -3.7443    0.0000 O   0  0
   -7.7950   -1.4964    0.0000 C   0  0
   -9.0928   -0.7443    0.0000 O   0  0
   -6.4947   -0.7484    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 12  1  0
  8 21  1  0
 21 22  1  0
 22 23  1  0
 23  6  1  0
 23 24  2  0
 24  2  1  0
 21 25  1  6
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  2  0
 32 25  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23964

> <plate>
PLATE 007

> <well>
D7

> <supplier_cmpd_name>
(-)-Epicatechin gallate

> <ctcr_id>
6034

> <supplier_cmpd_id>
T2732

> <smiles>
Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c4ccc(O)c(O)c4

> <pd_targets>
{MET,ZWF1,PGD,FABZ,FABI,FABG,MAPK14,CNR2,FASN,CNR1,RAD52,BCL2,ELAVL3,PSMB5,POL,SLCO1B1,SLCO1B3,NS3,SYNJ2,BACE1,ACHE}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Other nuclear protein","Ion channel","Unclassified protein",Transporter,Kinase,Oxidoreductase,"Family A G protein-coupled receptor",Transferase,"Other ion channel",Proteas
e,Hydrolase,"Electrochemical transporter","Protein Kinase","Small molecule receptor (family A GPCR)","Miscellaneous ion channel","Threonine protease","SLC superfamily of solute carriers","TK protein k
inase group","CMGC protein kinase group","Lipid-like ligand receptor (family A GPCR)","Bcl-2 family","Threonine protease PBT clan","SLC21/SLCO family of organic anion transporting polypeptides","Tyros
ine protein kinase Met family","CMGC protein kinase MAPK family","Cannabinoid receptor","Threonine protease T1A subfamily","CMGC protein kinase p38 subfamily","Aspartic protease","Aspartic protease AA
 clan","Aspartic protease A1A subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets",Transporters,"Catalytic receptors","Kinases (EC 2.7.x.x)","G protein-coupled receptors","2.3.1.-  Acyltransferases","B-cell lymphoma 2 (Bcl-2) protein family
","Peptidases and proteinases","SLC superfamily of solute carriers","Inositol phosphate turnover","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Cannabinoid receptors","PB: Threon
ine (T) Peptidases","SLCO family of organic anion transporting polypeptides","Inositol polyphosphate phosphatases","TK: Tyrosine kinase","Mitogen-activated protein kinases (MAP kinases)","T1: Proteaso
me","Receptor tyrosine kinases (RTKs)","p38 subfamily","Type X RTKs: HGF (hepatocyte growth factor) receptor family","AA: Aspartic (A) Peptidases","A1: Pepsin","Acetylcholine turnover"}

> <pathway_reactome>
{"Developmental Biology",Metabolism,"Immune System","Signal Transduction","DNA Repair","Cell Cycle","Nervous system development","Metabolism of carbohydrates","Innate Immune System","Signaling by GPCR
","Metabolism of lipids","DNA Double-Strand Break Repair",Mitotic,"Axon guidance","Pentose phosphate pathway","Toll-like Receptor Cascades","GPCR downstream signalling","Metabolism of steroids","Homol
ogy Directed Repair","Nucleotide-binding domain","leucine rich repeat containing receptor (NLR) signaling pathways","Regulation of mitotic cell cycle","Phospholipid metabolism","Semaphorin interaction
s","Toll Like Receptor 5 (TLR5) Cascade","G alpha (i) signalling events","Regulation of cholesterol biosynthesis by SREBP (SREBF)","HDR through Homologous Recombination (HRR) or Single Strand Annealin
g (SSA)",Inflammasomes,"APC/C-mediated degradation of cell cycle proteins","Bile acid and bile salt metabolism","PI Metabolism","Sema4D in semaphorin signaling","MyD88 cascade initiated on plasma memb
rane","Activation of gene expression by SREBF (SREBP)","HDR through Single Strand Annealing (SSA)","The NLRP1 inflammasome","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic protein
s","Recycling of bile acids and salts","Synthesis of PIPs at the plasma membrane","Sema4D mediated inhibition of cell attachment and migration","MAP kinase activation","APC/C:Cdc20 mediated degradatio
n of mitotic proteins","MAPK targets/ Nuclear events mediated by MAP kinases","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Activation of t
he AP-1 family of transcription factors","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","Metabolism of proteins","Amyloid fiber formation","Glycerophospholipid biosynthesis","Synthesis of PC"}

> <broad_targets>
{BACE1,FASN}

> <broad_moa>
{"bacterial DNA gyrase inhibitor"}

> <synonyms>
{epicatechin-3-O-gallate,epicatechin3Ogallate,"(-)-Epicatechin gallate","()Epicatechin gallate","Epicatechin gallate",1257-08-5,1257085,(-)-Epicatechin-3-O-gallate,()Epicatechin3Ogallate,(-)-epicatech
ingallate,()epicatechingallate,(-)-Epicatechin-3-gallate,()Epicatechin3gallate,"L-Epicatechin gallate","LEpicatechin gallate","epicatechin monogallate",Teatannin,3-O-Galloy,3OGalloy,T2732,210238,"EPIC
ATECHIN MONOGALLATE"}

> <pdid>
PD002149

> <targets>
{Autophagy,COX,Virus Protease}

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

> <pubchem_cids>
{107905}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 38 41  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0  1  0  0  0
   -4.0317   -0.7359    0.0000 C   0  0
   -5.4979   -1.0529    0.0000 O   0  0
   -6.2524    0.2436    0.0000 C   0  0
   -7.7447    0.3952    0.0000 O   0  0
   -5.2526    1.3618    0.0000 C   0  0  2  0  0  0
   -5.5610    2.8279    0.0000 C   0  0
   -6.9870    3.2956    0.0000 C   0  0
   -7.2979    4.7631    0.0000 C   0  0
   -8.7242    5.2277    0.0000 C   0  0
   -9.8396    4.2248    0.0000 C   0  0
   -9.5288    2.7573    0.0000 C   0  0
   -8.1026    2.2928    0.0000 C   0  0
  -10.6428    1.7516    0.0000 O   0  0
  -10.3299    0.2846    0.0000 C   0  0
  -11.2657    4.6925    0.0000 O   0  0
  -11.5746    6.1612    0.0000 C   0  0  1  0  0  0
  -12.9992    6.6308    0.0000 C   0  0  1  0  0  0
  -13.3049    8.0993    0.0000 C   0  0  2  0  0  0
  -12.1860    9.0983    0.0000 C   0  0  1  0  0  0
  -10.7614    8.6289    0.0000 C   0  0  1  0  0  0
   -9.6439    9.6307    0.0000 C   0  0
   -9.9517   11.0988    0.0000 O   0  0
  -10.4557    7.1603    0.0000 O   0  0
  -12.4918   10.5669    0.0000 O   0  0
  -14.7296    8.5688    0.0000 O   0  0
  -14.1182    5.6318    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13  8  1  0
 13 14  1  6
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 19 21  1  0
 21 22  1  0
 18 23  1  0
 24 23  1  1
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
 29 30  1  0
 28 31  1  0
 31 24  1  0
 27 32  1  6
 26 33  1  1
 25 34  1  6
  6 35  1  0
 35 36  2  0
 36  3  1  0
 36 37  1  0
 37 38  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23965

> <plate>
PLATE 007

> <well>
D8

> <supplier_cmpd_name>
Arctiin

> <ctcr_id>
13667

> <supplier_cmpd_id>
T2766

> <smiles>
COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(c(c2)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)cc1OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Arctiin,20362-31-6,20362316,Arctigenin-4-glucoside,Arctigenin4glucoside,"NSC 315527",UNII-TM5RQ949K7,UNIITM5RQ949K7,CHEBI:80793,TM5RQ949K7,MFCD00870630,Arctium,"arctigenin 4'-O-D-glucoside","arctigen
in 4'ODglucoside","CCRIS 8412","Arctiin,(S)","Arctiin (8CI)","Arctiin(NSC 315527)",SCHEMBL381867,CHEMBL388452,MEGxp0_000,MEGxp0000,MEGxp0-000,"MEGxp0 000",T2766}

> <pdid>
PD012063

> <targets>
{AdipoR}

> <classes>
{Metabolism}

> <pubchem_cids>
{100528}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 66 72  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0000    3.0000    0.0000 C   0  0  2  0  0  0
    1.2990    3.7500    0.0000 C   0  0  2  0  0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0  1  0  0  0
    0.0030    7.5008    0.0000 O   0  0
   -1.2947    8.2547    0.0000 C   0  0  1  0  0  0
   -1.2938    9.7548    0.0000 C   0  0  1  0  0  0
   -2.5924   10.5056    0.0000 C   0  0  2  0  0  0
   -3.8919    9.7565    0.0000 C   0  0  1  0  0  0
   -3.8929    8.2565    0.0000 C   0  0  2  0  0  0
   -2.5943    7.5056    0.0000 O   0  0
   -5.1946    7.5096    0.0000 C   0  0
   -6.4921    8.2623    0.0000 O   0  0
   -5.1904   10.5073    0.0000 O   0  0
   -2.5914   12.0056    0.0000 O   0  0
    0.0080   10.5017    0.0000 O   0  0
    1.3062    9.7487    0.0000 C   0  0  1  0  0  0
    2.6083   10.4933    0.0000 C   0  0  1  0  0  0
    3.9043    9.7380    0.0000 C   0  0  2  0  0  0
    3.8982    8.2380    0.0000 C   0  0  1  0  0  0
    2.5961    7.4933    0.0000 C   0  0  2  0  0  0
    1.3001    8.2486    0.0000 O   0  0
    2.5931    5.9925    0.0000 C   0  0
    3.8901    5.2390    0.0000 O   0  0
    5.1942    7.4827    0.0000 O   0  0
    5.2064   10.4827    0.0000 O   0  0
    2.6145   11.9933    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    2.5800    4.4696    0.0000 C   0  0
    1.2638    6.7496    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
   -1.2991    2.2500    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.3326   -2.9571    0.0000 C   0  0  1  0  0  0
   -0.6590   -4.0805    0.0000 C   0  0  1  0  0  0
   -2.1302   -3.7838    0.0000 O   0  0
   -3.1235   -4.9090    0.0000 C   0  0  1  0  0  0
   -4.5943   -4.6146    0.0000 C   0  0  1  0  0  0
   -5.5848   -5.7411    0.0000 C   0  0  2  0  0  0
   -5.1044   -7.1621    0.0000 C   0  0  1  0  0  0
   -3.6336   -7.4566    0.0000 C   0  0  2  0  0  0
   -2.6431   -6.3301    0.0000 O   0  0
   -3.1559   -8.8793    0.0000 C   0  0
   -4.1479  -10.0045    0.0000 O   0  0
   -6.0948   -8.2886    0.0000 O   0  0
   -7.0556   -5.4466    0.0000 O   0  0
   -5.0748   -3.1936    0.0000 O   0  0
   -0.1836   -5.5041    0.0000 C   0  0
    1.2867   -5.8051    0.0000 C   0  0
    1.7620   -7.2287    0.0000 C   0  0
    3.2324   -7.5297    0.0000 C   0  0
    3.7075   -8.9525    0.0000 C   0  0
    3.8957   -6.7814    0.0000 C   0  0
    0.8110   -4.3792    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    2.1651    0.2500    0.0000 C   0  0
    2.2090   -0.3353    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  9  8  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 13 15  1  6
 15 16  1  0
 12 17  1  1
 11 18  1  6
 10 19  1  1
 20 19  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 24 26  1  1
 26 27  1  0
 23 28  1  6
 22 29  1  1
 21 30  1  6
  7 31  1  0
 31 32  1  0
 32  4  1  0
  6 33  1  0
  6 34  1  0
  5 35  1  6
 35 36  1  0
 36  2  1  0
  4 37  1  6
  3 38  1  6
 38 39  1  0
 40 39  1  1
 40  1  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 44 43  1  6
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 44  1  0
 48 50  1  6
 50 51  1  0
 47 52  1  1
 46 53  1  6
 45 54  1  1
 42 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  3
 58 59  1  0
 58 60  1  0
 42 61  1  1
 41 62  1  6
 62 63  1  0
 63  1  1  0
 39 64  1  6
  2 65  1  6
  1 66  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23966

> <plate>
PLATE 007

> <well>
D9

> <supplier_cmpd_name>
Ginsenoside Rd

> <ctcr_id>
11893

> <supplier_cmpd_id>
T2878

> <smiles>
[C@@]12([C@]3([C@@H]([C@@]4([C@H](C([C@@H](O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CC4)(C)C)CC3)C)C[C@H]([C@@H]1[C@@H]([C@@](O[C@H]1[C@@H]([C@H]([C@@H](
[C@H](O1)CO)O)O)O)(CCC=C(C)C)C)CC2)O)C)C

> <pd_targets>
{PRKAA2,PRKAB1,PRKAG1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CAMK protein kinase group","CAMK protein kinase CAMK1 family","CAMK protein kinase AMPK subfamily"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"calcium channel blocker"}

> <synonyms>
{"Gypenoside VIII",UNII-WB232T95AV,UNIIWB232T95AV,CHEMBL473659,WB232T95AV,CHEBI:67988,GS-Rd,GSRd,G-Rd,GRd,"(20S)-ginsenoside Rd","(20S)ginsenoside Rd",(GS)-Rd,(GS)Rd,SCHEMBL669260,HMS3885A14,HY-N0043,
HYN0043,"EINECS 258-118-5","EINECS 2581185",BDBM50317539,s3931,AKOS037514671,ZINC253387933,CCG-270588,CCG270588,CS-3839,CS3839,C20725,T2878,"Ginsenoside Rd"}

> <pdid>
PD018680

> <targets>
{"Calcium Channel",COX,P450,NF-¦ÊB}

> <classes>
{Immunology/Inflammation,"Membrane Transporter/Ion Channel",Metabolism,NF-¦ÊB}

> <pubchem_cids>
{11679800}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 48 52  0  0  0  0            999 V2000
    6.4870   -5.2597    0.0000 C   0  0
    6.4915   -3.7597    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0039    0.0000 C   0  0
    1.2934    3.7495    0.0000 O   0  0
    1.2883    5.2495    0.0000 C   0  0
   -0.0134    5.9950    0.0000 C   0  0
    2.5847    6.0040    0.0000 C   0  0
    2.5795    7.5040    0.0000 O   0  0
    3.8863    5.2585    0.0000 C   0  0
    5.1828    6.0130    0.0000 O   0  0
    3.8915    3.7585    0.0000 C   0  0
    5.1932    3.0131    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1984   -1.4978    0.0000 O   0  0
   -6.4971   -0.7455    0.0000 C   0  0
   -6.4920    0.7545    0.0000 O   0  0
   -7.7884    1.5090    0.0000 C   0  0
   -7.7802    3.0098    0.0000 C   0  0
   -6.4775    3.7535    0.0000 O   0  0
   -9.0901    0.7635    0.0000 C   0  0
  -10.3865    1.5180    0.0000 O   0  0
   -9.0952   -0.7365    0.0000 C   0  0
  -10.3968   -1.4820    0.0000 O   0  0
   -7.7988   -1.4910    0.0000 C   0  0
   -7.8040   -2.9910    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.6011   -3.0008    0.0000 C   0  0
   -3.9020   -3.7494    0.0000 C   0  0
   -3.9050   -5.2502    0.0000 C   0  0
   -5.2051   -5.9984    0.0000 C   0  0
   -2.6073   -6.0025    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 12  1  0
 20 21  1  0
 10 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 30  1  0
 39 40  1  0
 28 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  3
 44 45  1  0
 44 46  1  0
 41 47  2  0
 47 24  1  0
 47 48  1  0
 48  9  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23967

> <plate>
PLATE 007

> <well>
D10

> <supplier_cmpd_name>
Icariin

> <ctcr_id>
2172

> <supplier_cmpd_id>
T2855

> <smiles>
COc1ccc(cc1)C2=C(OC3OC(C)C(O)C(O)C3O)C(=O)c4c(O)cc(OC5OC(CO)C(O)C(O)C5O)c(CC=C(C)C)c4O2

> <pd_targets>
{KDM1A,POLB,PDE5A}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Eraser,Phosphodiesterase,"Lysine demethylase","Phosphodiesterase 5","Lysine-specific demethylase","Phosphodiesterase 5A"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Cyclic nucleotide turnover/signalling","1.14.11.- Histone demethylases",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)"}

> <pathway_reactome>
{"Signal Transduction","DNA Repair",Hemostasis,"Intracellular signaling by second messengers","Base Excision Repair","Platelet homeostasis","PIP3 activates AKT signaling","Resolution of Abasic Sites (
AP sites)","Nitric oxide stimulates guanylate cyclase","PTEN Regulation","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","cGMP effects","Regulation of PTEN gene transcri
ption","PCNA-Dependent Long Patch Base Excision Repair"}

> <broad_targets>
{PDE5A}

> <broad_moa>
{"phosphodiesterase inhibitor"}

> <synonyms>
{Icariine,Icarrin,C33H40O15,SCHEMBL7738609,HMS3369E05,HMS3393J13,HMS3656K03,NSC708926,MCULE-8193022631,MCULE8193022631,NSC-708926,AK168109,FT-0603423,FT0603423,FT-0631425,FT0631425,I0862,W-2734,W2734,
S2312,Icariin}

> <pdid>
PD000540

> <targets>
{PDE,Autophagy,Phosphodiesterase (PDE),PPAR}

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

> <pubchem_cids>
{5471129}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 26 27  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 C   0  0  2  0  0  0
    2.6039   -2.9994    0.0000 C   0  0
    3.9032   -3.7490    0.0000 O   0  0
    2.6039   -1.4994    0.0000 O   0  0
    1.3070   -5.2502    0.0000 O   0  0
    2.6078   -5.9988    0.0000 C   0  0
    3.9056   -5.2465    0.0000 O   0  0
    2.6109   -7.4996    0.0000 C   0  0
    3.9117   -8.2481    0.0000 C   0  0
    3.9148   -9.7490    0.0000 C   0  0
    5.2139  -10.4990    0.0000 C   0  0
    5.2139  -11.9990    0.0000 C   0  0
    3.9149  -12.7491    0.0000 C   0  0
    2.6158  -11.9991    0.0000 C   0  0
    2.6158  -10.4991    0.0000 C   0  0
    3.9149  -14.2491    0.0000 O   0  0
    6.5130  -12.7490    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
 19 24  1  0
  4 25  1  0
  3 26  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23968

> <plate>
PLATE 007

> <well>
D11

> <supplier_cmpd_name>
Rosmarinic acid

> <ctcr_id>
11719

> <supplier_cmpd_id>
T2765

> <smiles>
c1cc(c(cc1C[C@H](C(=O)O)OC(=O)/C=C/c1cc(c(cc1)O)O)O)O

> <pd_targets>
{RECQL,HSD17B10,KDM4E,FFP,ALD,HPGD,GAA,MEX-5,POLB,TGR,POS-1,MAPT,AMPC,IMPA1,TDP1,MCL1,"REVERSE TRANSCRIPTASE",BLM,HSD17B2,SRC,MMP1,TTR,POL,LCK,GLMU,THRB,APP,REP,AKR1B1,USP2,NS1,MMP2,APEX1,PKM,FYN,JUN}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Transcription factor","Other cytosolic protein","Secreted protein","Membrane receptor","Unclassified protein",Oxidoreductase,Eraser,Transferase,Hydrolase,Protease,Kinas
e,"Nuclear receptor","Lysine demethylase","Cysteine protease","Protein Kinase","Metallo protease","Nuclear hormone receptor subfamily 1","Jumonji domain-containing","Cysteine protease CA clan","TK pro
tein kinase group","Metallo protease MAM clan","Nuclear hormone receptor subfamily 1 group A","Cysteine protease C1A family","Tyrosine protein kinase Src family","Metallo protease M10A subfamily","Nuc
lear hormone receptor subfamily 1 group A member 2","Cysteine protease C19 family","Tyrosine protein kinase SrcA"}

> <pathway_chembl>
{Enzymes,"Other protein targets",Receptors,"Chromatin modifying enzymes","Eicosanoid turnover","3.2.1.- Glycosidases","Inositol phosphate turnover","B-cell lymphoma 2 (Bcl-2) protein family","1.-.-.- 
Oxidoreductases","Catalytic receptors","Peptidases and proteinases",Transthyretin,"Nuclear hormone receptors","Anti-infective targets","2.7.1.40 Pyruvate kinases","1.14.11.- Histone demethylases","Pro
staglandin synthases","Inositol monophosphatase","Receptor kinases","MA: Metallo (M) Peptidases","1A. Thyroid hormone receptors","Viral protein targets","CA: Cysteine (C) Peptidases","TK: Tyrosine kin
ase","M10: Matrix metallopeptidase","Coronavirus (CoV) proteins","C19: Ubiquitin-specific protease","Non-receptor tyrosine kinases (nRTKs)","Src family"}

> <pathway_reactome>
{Metabolism,Disease,"DNA Repair","Neuronal System","Immune System","Signal Transduction","Metabolism of proteins","Gene expression (Transcription)","Developmental Biology","Metabolism of amino acids a
nd derivatives","Metabolism of lipids","Diseases of metabolism","Base Excision Repair","Transmission across Chemical Synapses","Inositol phosphate metabolism","DNA Double-Strand Break Repair","Cytokin
e Signaling in Immune system","Signaling by Receptor Tyrosine Kinases","Signaling by GPCR","Infectious disease","Post-translational protein modification","Innate Immune System","RNA Polymerase II Tran
scription","Nervous system development","Metabolism of carbohydrates","Branched-chain amino acid catabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Diseases of carbohydrate metab
olism","Resolution of Abasic Sites (AP sites)","Neurotransmitter receptors and postsynaptic signal transmission","Synthesis of IP2",IP,"and Ins in the cytosol","Nonhomologous End-Joining (NHEJ)","Sign
aling by Interleukins","Homology Directed Repair","Metabolism of steroids","Signaling by NTRKs","GPCR downstream signalling","HIV Infection",SUMOylation,"Toll-like Receptor Cascades","SARS-CoV Infecti
ons","Generic Transcription Pathway","Axon guidance","Glucose metabolism","Biosynthesis of DHA-derived SPMs","Glycogen storage diseases","Resolution of AP sites via the multiple-nucleotide patch repla
cement pathway","Activation of NMDA receptors and postsynaptic events","Interleukin-4 and Interleukin-13 signaling","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Metab
olism of steroid hormones","Signaling by NTRK1 (TRKA)","G alpha (i) signalling events","Host Interactions of HIV factors","SUMO E3 ligases SUMOylate target proteins","Toll Like Receptor 5 (TLR5) Casca
de","SARS-CoV-2 Infection","Transcriptional Regulation by TP53","EPH-Ephrin signaling",Glycolysis,"Biosynthesis of D-series resolvins","Glycogen storage disease type II (GAA)","PCNA-Dependent Long Pat
ch Base Excision Repair","Post NMDA receptor activation events","HDR through Homologous Recombination (HRR)","Estrogen biosynthesis","Signalling to ERKs","Visual phototransduction","The role of Nef in
 HIV-1 replication and disease pathogenesis","SUMOylation of intracellular receptors","MyD88 cascade initiated on plasma membrane","SARS-CoV-2 Genome Replication and Transcription","Pregnenolone biosy
nthesis","Regulation of TP53 Activity","EPH-ephrin mediated repulsion of cells","Activation of AMPK downstream of NMDARs","Homologous DNA Pairing and Strand Exchange","Signalling to RAS","The canonica
l retinoid cycle in rods (twilight vision)","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","TAK1 activates NFkB by phosphorylation and activation of I
KKs complex","Replication of the SARS-CoV-2 genome","Regulation of TP53 Expression and Degradation","Nef and signal transduction","MAP kinase activation","Presynaptic phase of homologous DNA pairing a
nd strand exchange","p38MAPK events","Nef Mediated CD4 Down-regulation","Regulation of TP53 Degradation","MAPK targets/ Nuclear events mediated by MAP kinases","Activation of the AP-1 family of transc
ription factors"}

> <broad_targets>
{MCL1,TYR}

> <broad_moa>
{"GABA transaminase inhibitor"}

> <synonyms>
{20283-92-5,20283925,"Rosemary acid","(R)-rosmarinic acid","(R)rosmarinic acid",Rosmarinic-acid,Rosmarinicacid,Rosmarinate,"Labiatenic acid",UNII-MQE6XG29YI,UNIIMQE6XG29YI,MQE6XG29YI,CHEMBL324842,CHEB
I:50371,537-15-5,537155,MFCD00017740,(R)-O-(3,(R)O(3,4-Dihydroxycinnamoyl)-3-(,4Dihydroxycinnamoyl)3(,T2765,"Rosmarinic acid"}

> <pdid>
PD001391

> <targets>
{IKK-?/NF-?B,MAO-A,MAO-B,COMT,Apoptosis,"Endogenous Metabolite","Monoamine Oxidase"}

> <classes>
{Metabolism,Apoptosis,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{5281792}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 25 27  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3070    5.2502    0.0000 C   0  0
    0.0970    6.1150    0.0000 C   0  0
    0.5664    7.5397    0.0000 C   0  0
    2.0664    7.5335    0.0000 O   0  0
    2.5240    6.1051    0.0000 C   0  0
    3.9459    5.6272    0.0000 O   0  0
   -1.3287    5.6489    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    3.8971    0.7500    0.0000 C   0  0
    3.8971   -0.7500    0.0000 C   0  0  2  0  0  0
    2.5981   -1.5000    0.0000 C   0  0  1  0  0  0
    1.2982   -2.2084    0.0000 C   0  0
    1.2237   -3.7066    0.0000 O   0  0
    3.9151   -2.2179    0.0000 C   0  0
    5.1962   -1.5000    0.0000 O   0  0
    1.2990    2.2500    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10  6  1  0
 10 11  2  0
  7 12  1  0
  3 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
  1 16  1  1
  2 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20  1  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  6
 19 24  1  1
  2 25  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23969

> <plate>
PLATE 007

> <well>
E2

> <supplier_cmpd_name>
Dehydroandrographolide

> <ctcr_id>
13391

> <supplier_cmpd_id>
T2738

> <smiles>
[C@H]12[C@]([C@H](C/C=C/3\C(=COC3=O)O)C(=C)CC2)(CC[C@H]([C@]1(CO)C)O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Dehydroandrographoline,SCHEMBL19236280,MFCD11111527,ZINC71789488,X1120,418D283,T2738,Dehydroandrographolide}

> <pdid>
PD099017

> <targets>
{iNOS}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{71307452}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 16 18  0  0  1  0            999 V2000
   -3.0602   -2.9402    0.0000 C   0  0  1  0  0  0
   -3.0602   -1.5801    0.0000 C   0  0  2  0  0  0
   -1.8601   -0.8600    0.0000 C   0  0  2  0  0  0
   -0.7000   -1.5801    0.0000 C   0  0  2  0  0  0
   -0.7000   -2.9402    0.0000 C   0  0
   -1.8601   -3.6202    0.0000 C   0  0
    0.6108   -0.8509    0.0000 C   0  0
   -2.3401   -2.1401    0.0000 C   0  0
   -5.3803   -2.9402    0.0000 C   0  0  2  0  0  0
   -4.2202   -3.6202    0.0000 C   0  0
   -2.9043   -4.3401    0.0000 C   0  0
   -5.5361   -4.3402    0.0000 C   0  0
   -5.3803   -1.5801    0.0000 C   0  0
   -4.2202   -0.8600    0.0000 C   0  0
   -3.0489   -0.0801    0.0000 C   0  0
   -1.7667   -2.1806    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  1
  3  8  1  1
  9  8  1  1
  9 10  1  0
 10  1  1  0
 10 11  1  0
 10 12  1  0
  9 13  1  0
 13 14  1  0
 14  2  1  0
  2 15  1  6
  1 16  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23970

> <plate>
PLATE 007

> <well>
E3

> <supplier_cmpd_name>
Patchouli alcohol

> <ctcr_id>
11158

> <supplier_cmpd_id>
T2916

> <smiles>
[C@@]12([C@@]3([C@H]([C@H](CC1)C)C[C@H](C2(C)C)CC3)C)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Patchouli alcohol",Patchoulol,5986-55-0,5986550,"patchouli camphor",patchoulanol,"(-)-patchouli alcohol","()patchouli alcohol",UNII-HHH8CPR1M2,UNIIHHH8CPR1M2,"Patchoulic alcohol",(-)-patchoulol,()pa
tchoulol,HHH8CPR1M2,Patchouli-alcohol,Patchoulialcohol,(1R,3R,6S,7S,8S)-2,8S)2,2,6,8-tetramethyltricyclo(5.3.1.03,8tetramethyltricyclo(5.3.1.03,8,T2916}

> <pdid>
PD017231

> <targets>
{Others,Bacterial}

> <classes>
{Immunology/Inflammation,Anti-infection}

> <pubchem_cids>
{10955174}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 27 29  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0  2  0  0  0
   -1.4470    5.2297    0.0000 C   0  0  2  0  0  0
   -2.9153    5.5365    0.0000 C   0  0
   -3.6607    4.2349    0.0000 O   0  0
   -2.6532    3.1236    0.0000 C   0  0
   -2.9512    1.6535    0.0000 O   0  0
   -0.3273    6.2252    0.0000 C   0  0
    1.0974    5.7534    0.0000 C   0  0
    2.2199    6.7484    0.0000 C   0  0
    3.6428    6.2739    0.0000 C   0  0
    3.9434    4.8044    0.0000 C   0  0
    5.3682    4.3326    0.0000 O   0  0
    6.4892    5.3293    0.0000 C   0  0
    2.8210    3.8093    0.0000 C   0  0
    3.1188    2.3383    0.0000 O   0  0
    1.9950    1.3448    0.0000 C   0  0
    1.3981    4.2837    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  7  6  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
 11 12  2  0
  8 13  1  6
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23 14  1  0
  5 24  2  0
 24 25  1  0
 25 26  2  0
 26  3  1  0
 26 27  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23971

> <plate>
PLATE 007

> <well>
E4

> <supplier_cmpd_name>
Arctigenin

> <ctcr_id>
7685

> <supplier_cmpd_id>
T2957

> <smiles>
COc1cc(C[C@@H]2[C@H](COC2=O)Cc3ccc(OC)c(OC)c3)ccc1O

> <pd_targets>
{CYP2C9,MAP2K1,CYP2C19,RORC,CYP3A4,MAPK1,CYP1A2}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Cytochrome P450",Kinase,"Nuclear receptor","Cytochrome P450 family 2","Protein Kinase","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","Cytochrome P45
0 family 1","Cytochrome P450 family 2C","STE protein kinase group","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","CMGC protein kinase group","Cytochrome P450 family 1A","C
ytochrome P450 2C9","STE protein kinase STE7 family","Cytochrome P450 2C19","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","CMGC protein kinase MAPK family","Cytochrome 
P450 1A1","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Kinases (EC 2.7.x.x)","Nuclear hormone receptors","CYP2 family: drug metabolising subset","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","1F
. Retinoic acid-related orphans","CYP3 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP1 family","STE7 family","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Gene expression (Transcription)","Immune System","Biological oxidations","Signaling by Receptor Tyrosine Kinases","RNA Polymerase II Transcription","Metabolism of li
pids","Innate Immune System","Phase I - Functionalization of compounds","Signaling by NTRKs","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","Toll-like Rece
ptor Cascades","Cytochrome P450 - arranged by substrate type","Signaling by NTRK1 (TRKA)","Transcriptional regulation by RUNX3","Biosynthesis of DHA-derived SPMs","Toll Like Receptor 5 (TLR5) Cascade"
,Xenobiotics,"Signalling to ERKs","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of maresins","MyD88 cascade initiated on plasma membrane","CYP2E1 reactions","Prolonged ERK activat
ion events","Biosynthesis of maresin-like SPMs","MAP kinase activation","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Frs2-mediated activation","MAPK targets/ Nuclear events medi
ated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CHUK,MAP2K1}

> <broad_moa>
{"MEK inhibitor"}

> <synonyms>
{Arctigenin,(-)-Arctigenin,()Arctigenin,7770-78-7,7770787,UNII-U76MR9VS6M,UNIIU76MR9VS6M,C21H24O6,CHEBI:79,U76MR9VS6M,(+/-)-Arctigenin,(+/)Arctigenin,"Arctigenin, (+/-)-","Arctigenin, (+/)",Arctigenen
,"Arctigenin, trans-((+/-)-","Arctigenin, trans((+/)",Tocris-1777,Tocris1777,SCHEMBL381820,CHEMBL435734,MEGxp0_001799,MEGxp0001799,MEGxp0-001799,"MEGxp0 001799",ACon1_000416,ACon1000416,ACon1-000416,"
ACon1 000416",DTXSID60998919,HMS32,1777}

> <pdid>
PD012062

> <targets>
{MEK}

> <classes>
{}

> <pubchem_cids>
{64981}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 25 26  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    1.3170    2.2180    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -3.8964    0.7545    0.0000 O   0  0
   -5.2003   -1.4932    0.0000 C   0  0
   -6.4990   -0.7410    0.0000 C   0  0
   -7.8003   -1.4887    0.0000 C   0  0
   -9.0994   -0.7388    0.0000 C   0  0
  -10.3984   -1.4887    0.0000 C   0  0
  -10.3985   -2.9887    0.0000 C   0  0
  -11.6975   -3.7387    0.0000 O   0  0
   -9.0994   -3.7388    0.0000 C   0  0
   -9.0995   -5.2388    0.0000 O   0  0
   -7.8004   -2.9888    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
   -1.2999    2.2084    0.0000 C   0  0
   -1.2998    3.7084    0.0000 O   0  0
   -2.5993    1.4590    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 13  1  0
  7 21  1  0
 21  2  1  0
 21 22  1  1
  4 23  1  0
 23 24  1  0
 23 25  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23972

> <plate>
PLATE 007

> <well>
E5

> <supplier_cmpd_name>
Chlorogenic Acid

> <ctcr_id>
3271

> <supplier_cmpd_id>
T2805

> <smiles>
O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H]1O)C(O)=O

> <pd_targets>
{AMPC,PTPN1,POL,AKR1B1,PTPN2,APP,AKR1B10,HDAC1,HDAC10,HDAC11,HDAC2,HDAC3,HDAC4,HDAC5,HDAC6,HDAC7,HDAC8,HDAC9}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Epigenetic regulator",Hydrolase,Phosphatase,Oxidoreductase,Eraser,"Protein Phosphatase","Histone deacetylase","Tyrosine protein phosphatase","HDAC class I"}

> <pathway_chembl>
{Enzymes,Phosphatases,"1.-.-.- Oxidoreductases","Protein tyrosine phosphatases non-receptor type (PTPN)"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"Immune System","RNA Polymerase II Transcription","Metabolism of lipids","Cytokine Signaling in Immune system","Innate Immune System","Metabolism of vitam
ins and cofactors","Generic Transcription Pathway","Metabolism of steroids","Interferon Signaling","Toll-like Receptor Cascades","Metabolism of fat-soluble vitamins","Transcriptional Regulation by MEC
P2","Metabolism of steroid hormones","Interferon gamma signaling","Toll Like Receptor 5 (TLR5) Cascade","Retinoid metabolism and transport","MECP2 regulates neuronal receptors and channels","Pregnenol
one biosynthesis","Regulation of IFNG signaling","MyD88 cascade initiated on plasma membrane","TAK1 activates NFkB by phosphorylation and activation of IKKs complex"}

> <broad_targets>
{SLC37A4}

> <broad_moa>
{antioxidant}

> <synonyms>
{"CHLOROGENIC ACID",327-97-9,327979,"3-(3,4-Dihydroxycinnamoyl)quinic acid","3(3,4Dihydroxycinnamoyl)quinic acid","3-O-Caffeoylquinic acid","3OCaffeoylquinic acid",Heriguard,"3-Caffeoylquinic acid","3
Caffeoylquinic acid",Chlorogenate,"Hlorogenic acid","Caffeoyl quinic acid",NSC-407296,NSC407296,"Caffetannic acid",UNII-318ADP12RI,UNII318ADP12RI,5-O-(3,5O(3,T2805,T6S1538,210800,"Chlorogenic Acid","N
eochlorogenic acid"}

> <pdid>
PD002138

> <targets>
{Bacterial,Endogenous Metabolite,HIF/HIF Prolyl-Hydroxylase,Influenza Virus,Reactive Oxygen Species}

> <classes>
{antioxidant,free radical scavenger,Anti-infection,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{1794427}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 21 23  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0008    0.0000 C   0  0
    1.2979   -3.7529    0.0000 C   0  0
    1.2955   -5.2529    0.0000 C   0  0
   -0.0047   -6.0009    0.0000 C   0  0
   -0.0071   -7.5009    0.0000 O   0  0
   -1.3026   -5.2488    0.0000 C   0  0
   -2.6028   -5.9967    0.0000 O   0  0
   -1.3002   -3.7488    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11  4  1  0
 11 12  1  0
 12 13  1  0
 13  2  1  0
 13 14  1  1
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 21 14  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23973

> <plate>
PLATE 007

> <well>
E6

> <supplier_cmpd_name>
Epicatechin

> <ctcr_id>
4911

> <supplier_cmpd_id>
T2856

> <smiles>
O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3ccc(O)c(O)c3

> <pd_targets>
{NOS3,NFKB1,PTGS1,TSHR,GAA,ALPG,ALPI,HSD17B10,KDM4E,TGR,CYP3A4,ALPL,RAD52,POLB,DNAB,RECA,SMN1,MAPT,RECQL,NPSR1,PTGS2,PMP22,APEX1,F2,ALDH1A1,BLM,DHODH,MGAM,MGAM2,SI,CA3,CA5A,KMT2A,MEN1,MAPK1,CA13,CA14,
FFP,ALOX15,CA2,CA5B,CA9,CA12,TDP1,CA1,CA7,CA15,CA4,CA6,ALD,HPGD}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Membrane receptor","Epigenetic regulator","Other nuclear protein",Oxidoreductase,"Family A G protein-coupled receptor",Hydrolase,Phosphatase,Eraser,"Cytochrome P450"
,"Peptide receptor (family A GPCR)","Lysine demethylase","Cytochrome P450 family 3","Glycohormone receptor","Jumonji domain-containing","Cytochrome P450 family 3A","Cytochrome P450 3A4","Unclassified 
protein",Reader,Protease,"Methyl-lysine/arginine binding protein","Serine protease","Tudor domain","Short peptide receptor (family A GPCR)","Serine protease PA clan","Neuropeptide receptor","Serine pr
otease S1A subfamily",Lyase,Kinase,Transferase,Bromodomain,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase MAPK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"L-Arginine turnover","Eicosanoid turnover","G protein-coupled receptors","3.2.1.- Glycosidases","Chromatin modifying enzymes","Cytochrome P450","Nitric oxide synthases",Cyclooxygen
ase,"Glycoprotein hormone receptors","1.14.11.- Histone demethylases","CYP3 family","Peptidases and proteinases","Neuropeptide S receptor","PA: Serine (S) Peptidases","S1: Chymotrypsin","Carbonic anhy
drases","Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families",Lipoxygenases,"Prostaglandin synthases","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Signal Transduction","Immune System",Metabolism,Disease,"Metabolism of proteins","DNA Repair","Signaling by Receptor Tyrosine Kinases","Cytokine Signaling in Immune system","Metabolism of lipids","I
nfectious disease","Diseases of metabolism","Post-translational protein modification","Metabolism of amino acids and derivatives","DNA Double-Strand Break Repair","Base Excision Repair","Signaling by 
VEGF","Signaling by Interleukins","Fatty acid metabolism","Leishmania infection","Diseases of carbohydrate metabolism","Post-translational modification: synthesis of GPI-anchored proteins","Phospholip
id metabolism","Branched-chain amino acid catabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Homology Directed Repair","Resolution of Abasic Sites (AP sites)","VEGFA-VEGFR2 Pathw
ay","Interleukin-1 family signaling","Arachidonic acid metabolism","Leishmania parasite growth and survival","Glycogen storage diseases","Glycerophospholipid biosynthesis","Biosynthesis of DHA-derived
 SPMs","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","VEGFR2 mediated vascular permeabili
ty","Interleukin-1 signaling","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Anti-inflammatory response favouring Leishmania parasite infection","Glycogen storage disease type II (GAA)","Sy
nthesis of PA","Biosynthesis of maresins","HDR through Single Strand Annealing (SSA)","PCNA-Dependent Long Patch Base Excision Repair","MAP3K8 (TPL2)-dependent MAPK1/3 activation","ADORA2B mediated an
ti-inflammatory cytokines production","Biosynthesis of maresin-like SPMs","Metabolism of RNA","Neuronal System","Developmental Biology","Metabolism of non-coding RNA","Transmission across Chemical Syn
apses","Nervous system development","Diseases of hemostasis","Biological oxidations","snRNP Assembly","Neurotransmitter receptors and postsynaptic signal transmission","EGR2 and SOX10-mediated initiat
ion of Schwann cell myelination","Defects of contact activation system (CAS) and kallikrein/kinin system (KKS)","Phase I - Functionalization of compounds","Activation of NMDA receptors and postsynapti
c events","Biosynthesis of DPA-derived SPMs","Defective factor VIII causes hemophilia A","Ethanol oxidation","Post NMDA receptor activation events","Biosynthesis of DPAn-3 SPMs","Defective F8 cleavage
 by thrombin","HDR through Homologous Recombination (HRR)","Activation of AMPK downstream of NMDARs","Homologous DNA Pairing and Strand Exchange","Presynaptic phase of homologous DNA pairing and stran
d exchange","Transport of small molecules","Cellular responses to external stimuli","Reversible hydration of carbon dioxide","Innate Immune System","O2/CO2 exchange in erythrocytes","Cellular response
s to stress","Toll-like Receptor Cascades","Erythrocytes take up carbon dioxide and release oxygen","Cellular response to hypoxia","Nonhomologous End-Joining (NHEJ)","Toll Like Receptor 5 (TLR5) Casca
de","Regulation of gene expression by Hypoxia-inducible Factor","Interleukin-12 family signaling","MyD88 cascade initiated on plasma membrane","Interleukin-12 signaling","Biosynthesis of D-series reso
lvins","MAP kinase activation","Biosynthesis of DPAn-3-derived protectins and resolvins","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","MAPK targets/ Nuclear eve
nts mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{PTGS1}

> <broad_moa>
{"fatty acid synthase inhibitor"}

> <synonyms>
{(-)-Epicatechin,()Epicatechin,490-46-0,490460,Epicatechin,L-Epicatechin,LEpicatechin,Epicatechol,l-Acacatechin,lAcacatechin,"(2R,3R)-2-(3,4-Dihydroxyphenyl)chroman-3,5,7-triol","(2R,3R)2(3,4Dihydroxy
phenyl)chroman3,5,7triol",(-)-Epicatechol,()Epicatechol,epi-Catechin,epiCatechin,l-Epicatechol,lEpicatechol,UNII-34PHS7TU43,UNII34PHS7TU43,epi-Catechol,epiCatechol,CHEBI:90,"Epicatechol, (-)-","Epicat
echol, ()",(-)epicatech,()epicatech,210206,EPICATECHIN}

> <pdid>
PD002152

> <targets>
{COX,Endogenous Metabolite,Ferroptosis}

> <classes>
{antioxidant,Apoptosis,Immunology/Inflammation,Metabolic Enzyme/Protease}

> <pubchem_cids>
{72276}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 31 34  0  0  1  0            999 V2000
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -5.1984    1.4977    0.0000 O   0  0
   -6.4971    0.7454    0.0000 C   0  0  1  0  0  0
   -7.7988    1.4909    0.0000 C   0  0  1  0  0  0
   -9.0952    0.7364    0.0000 C   0  0  2  0  0  0
   -9.0900   -0.7636    0.0000 C   0  0  1  0  0  0
   -7.7884   -1.5091    0.0000 C   0  0  2  0  0  0
   -6.4920   -0.7546    0.0000 O   0  0
   -7.7863   -3.0099    0.0000 C   0  0
   -9.0838   -3.7626    0.0000 O   0  0
  -10.3865   -1.5181    0.0000 O   0  0
  -10.3969    1.4819    0.0000 O   0  0
   -7.8041    2.9909    0.0000 O   0  0
    6.4924   -3.7566    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16  7  1  0
 16 17  2  0
 14 18  1  0
 12 19  1  0
 20 19  1  6
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 24 26  1  6
 26 27  1  0
 23 28  1  1
 22 29  1  6
 21 30  1  1
  3 31  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23974

> <plate>
PLATE 007

> <well>
E7

> <supplier_cmpd_name>
Genistin

> <ctcr_id>
11421

> <supplier_cmpd_id>
T2882

> <smiles>
c1cc(ccc1c1coc2cc(cc(c2c1=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O

> <pd_targets>
{AMPC,HPGD,LMNA,SMN1,NPC1,RAB9A}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Epigenetic regulator",Transporter,Hydrolase,Reader,"Methyl-lysine/arginine binding protein","Tudor domain"}

> <pathway_chembl>
{Enzymes,Transporters,"Eicosanoid turnover","SLC superfamily of solute carriers","Prostaglandin synthases","SLC65 NPC-type cholesterol transporters"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Metabolism of RNA","Transport of small molecules","Signal Transduction","Metabolism of lipids",Mitotic,"Metabolism of non-coding RNA","Plasma lipoprotein assembly",remodeling
,"and clearance","Signaling by Rho GTPases","Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","snRNP Assembly","Plasma lipoprotein clearance","Rho GTPase cycle","Biosynthesis of DH
A-derived SPMs","Mitotic Metaphase and Anaphase","LDL clearance","RHOBTB GTPase Cycle","Biosynthesis of D-series resolvins","Mitotic Anaphase","RHOBTB3 ATPase cycle","Nuclear Envelope (NE) Reassembly"
,"Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Genistin,529-59-9,529599,Genistine,"Genistein 7-glucoside","Genistein 7glucoside",Genistoside,"Genisteol 7-monoglucoside","Genisteol 7monoglucoside","Genistein 7-O-beta-D-glucoside","Genistein 7Obeta
Dglucoside",UNII-1POG3SCN5T,UNII1POG3SCN5T,"NSC 5112",Glucosyl-7-genistein,Glucosyl7genistein,CHEBI:27514,1POG3SCN5T,MFCD00016883,"Genistein, 7-O-beta-D-glucoside","Genistein, 7ObetaDglucoside",4',T28
82}

> <pdid>
PD019230

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5281377}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 25 28  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.3114   -2.9665    0.0000 C   0  0  1  0  0  0
   -1.8032   -3.1233    0.0000 C   0  0  1  0  0  0
   -2.4133   -1.7530    0.0000 C   0  0  2  0  0  0
   -3.3334   -2.8610    0.0000 O   0  0
   -0.9165   -1.5793    0.0000 C   0  0
   -0.3115   -2.3755    0.0000 O   0  0
    0.6924   -4.0811    0.0000 O   0  0
   -2.5973    1.5031    0.0000 O   0  0
   -3.8990    0.7562    0.0000 C   0  0  1  0  0  0
   -5.1976    1.5069    0.0000 C   0  0  1  0  0  0
   -6.4972    0.7578    0.0000 C   0  0  2  0  0  0
   -6.4981   -0.7422    0.0000 C   0  0  1  0  0  0
   -5.1996   -1.4931    0.0000 C   0  0  2  0  0  0
   -3.9001   -0.7439    0.0000 O   0  0
   -5.2037   -2.9939    0.0000 C   0  0
   -6.5043   -3.7412    0.0000 O   0  0
   -7.7977   -1.4914    0.0000 O   0  0
   -7.7957    1.5086    0.0000 O   0  0
   -5.1967    3.0069    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  1  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  9 10  1  0
  8 10  1  6
  9 11  1  1
 11 12  1  0
  7 13  1  6
  4 14  1  6
 15 14  1  6
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 19 21  1  6
 21 22  1  0
 18 23  1  1
 17 24  1  6
 16 25  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23975

> <plate>
PLATE 007

> <well>
E8

> <supplier_cmpd_name>
Catalpol

> <ctcr_id>
13233

> <supplier_cmpd_id>
T2780

> <smiles>
C1=CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]1[C@@]2(O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Catalpol,2415-24-9,2415249,Catalpinoside,CHEMBL513223,CHEBI:69797,De(p-hydroxybenzoyl)catalposide,De(phydroxybenzoyl)catalposide,UNII-JCX5L7JIC2,UNIIJCX5L7JIC2,JCX5L7JIC2,"Catalposide, des-p-hydroxyb
enzoyl-","Catalposide, desphydroxybenzoyl","EINECS 219-324-0","EINECS 2193240",SCHEMBL420515,"Catalpol, >=96 (HPLC)",DTXSID60178850,HY-N0820,HYN0820,ZINC8234298,T2780}

> <pdid>
PD052398

> <targets>
{Others,HBV}

> <classes>
{Others,Anti-infection}

> <pubchem_cids>
{91520}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 30 33  0  0  1  0            999 V2000
   -1.4188  -10.5751    0.0000 C   0  0
   -1.8661   -9.1434    0.0000 C   0  0
   -0.8500   -8.0388    0.0000 C   0  0  2  0  0  0
   -1.2977   -6.6063    0.0000 C   0  0
   -0.2816   -5.5018    0.0000 C   0  0
   -0.7292   -4.0692    0.0000 C   0  0  1  0  0  0
   -2.1929   -3.7413    0.0000 C   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0  1  0  0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
    0.6151   -8.3640    0.0000 C   0  0
    1.6295   -7.2589    0.0000 C   0  0
    1.0655   -9.7948    0.0000 C   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  6
  9 10  1  0
 11 10  1  6
 11 12  1  0
 12 13  1  1
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 15  1  0
 21 22  1  6
 21 23  1  0
 23 12  1  0
 23 24  1  6
 24 25  1  0
 25 26  1  0
 26  8  1  0
 26 11  1  0
 26 27  1  6
  3 28  1  0
 28 29  1  0
 28 30  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23976

> <plate>
PLATE 007

> <well>
E9

> <supplier_cmpd_name>
Stigmasterol

> <ctcr_id>
7495

> <supplier_cmpd_id>
T2967

> <smiles>
CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C

> <pd_targets>
{POLB}

> <pathway_gtopdb>
{Enzyme}

> <pathway_chembl>
{}

> <pathway_reactome>
{"DNA Repair","Base Excision Repair","Resolution of Abasic Sites (AP sites)","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","PCNA-Dependent Long Patch Base Excision Rep
air"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{STIGMASTEROL,Stigmasterin,83-48-7,83487,beta-Stigmasterol,betaStigmasterol,UNII-99WUK5D0Y8,UNII99WUK5D0Y8,"(24S)-5,22-Stigmastadien-3beta-ol","(24S)5,22Stigmastadien3betaol","Stigmasta-5,22-dien-3bet
a-ol","Stigmasta5,22dien3betaol","Stigmasta-5,22-dien-3-beta-ol","Stigmasta-5,22-dien-3-ol, (3beta,22E)-","Stigmasta5,22dien3ol, (3beta,22E)","(3beta,22E)-Stigmasta-5,22-dien-3-ol","(3beta,22E)Stigmas
ta5,22dien3ol",99,S2361,Stigmasterol}

> <pdid>
PD000755

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{5280794}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 31 33  0  0  1  0            999 V2000
    1.9598    0.0000    0.0000 C   0  0
    1.3858    1.3858    0.0000 C   0  0
    0.0000    1.9598    0.0000 C   0  0
   -1.3858    1.3858    0.0000 C   0  0
   -1.9598    0.0000    0.0000 C   0  0
   -1.3858   -1.3858    0.0000 C   0  0  1  0  0  0
    0.0000   -1.9598    0.0000 C   0  0  2  0  0  0
    1.3858   -1.3858    0.0000 C   0  0
    1.3247   -2.6636    0.0000 O   0  0
   -1.3246   -2.6637    0.0000 C   0  0
   -2.4465   -2.4465    0.0000 C   0  0
   -2.5768    2.3011    0.0000 C   0  0
   -2.3810    3.7883    0.0000 C   0  0
   -0.9952    4.3623    0.0000 C   0  0
    0.1949    3.4492    0.0000 C   0  0
    1.2985    4.4663    0.0000 O   0  0
    0.9707    5.9300    0.0000 C   0  0
   -0.7962    5.8499    0.0000 O   0  0
    0.5904    6.4220    0.0000 C   0  0
   -3.5736    4.6995    0.0000 O   0  0
   -4.9586    4.1235    0.0000 C   0  0
    2.3011    2.5768    0.0000 C   0  0
    3.7883    2.3810    0.0000 C   0  0
    4.3623    0.9952    0.0000 C   0  0
    3.4492   -0.1949    0.0000 C   0  0
    5.8499    0.7962    0.0000 O   0  0
    6.4220   -0.5904    0.0000 C   0  0
    4.7044    3.5698    0.0000 O   0  0
    6.1913    3.3719    0.0000 C   0  0
    1.7307    3.9650    0.0000 O   0  0
    2.6464    5.1530    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  1  1  0
  7  9  1  6
  7 10  1  0
  6 11  1  1
  4 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  3  1  0
 15 16  1  0
 16 17  1  0
 14 18  1  0
 18 19  1  0
 13 20  1  0
 20 21  1  0
  2 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25  1  1  0
 24 26  1  0
 26 27  1  0
 23 28  1  0
 28 29  1  0
 22 30  1  0
 30 31  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23977

> <plate>
PLATE 007

> <well>
E10

> <supplier_cmpd_name>
Schisandrin

> <ctcr_id>
11422

> <supplier_cmpd_id>
T2950

> <smiles>
c12c(c3c(C[C@@H]([C@](C1)(O)C)C)cc(c(c3OC)OC)OC)c(c(c(c2)OC)OC)OC

> <pd_targets>
{ABCC1}

> <pathway_gtopdb>
{Transporter,"Primary active transporter","ATP-binding cassette","ABCC subfamily"}

> <pathway_chembl>
{Transporters,"ATP-binding cassette transporter family","ABCC subfamily"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Fatty acid metabolism","Arachidonic acid metabolism","Synthesis of Leukotrienes (LT) and Eoxins (EX)"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Schisandrin,Schizandrin,7432-28-2,7432282,"Schisandrol A","(9S,10S)-Schizandrin","(9S,10S)Schizandrin",UNII-G01BQC0879,UNIIG01BQC0879,G01BQC0879,hexamethoxy(dimethyl)(?)ol,Gomisins,Wuweizins,Omija,"M
agnolia Vine",MFCD00905761,Wu-wei-zi,Wuweizi,"Gomisins (Japanese)","Wuweizins (Chinese)",Schisan,T2950}

> <pdid>
PD011946

> <targets>
{Autophagy}

> <classes>
{Autophagy}

> <pubchem_cids>
{3001664}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 17 19  0  0  1  0            999 V2000
   -4.5899    0.7511    0.0000 C   0  0
   -3.2934    1.5055    0.0000 C   0  0
   -3.2990    3.0055    0.0000 C   0  0
   -1.9900    0.7600    0.0000 C   0  0
   -1.9900   -0.6700    0.0000 C   0  0
   -0.7500    0.0400    0.0000 C   0  0  1  0  0  0
   -1.7800    2.5000    0.0000 O   0  0
   -0.7500    1.4800    0.0000 C   0  0  1  0  0  0
   -0.4900    0.5144    0.0000 O   0  0
    0.6800    1.4800    0.0000 C   0  0
    1.9300    0.7600    0.0000 C   0  0
    3.4300    0.7600    0.0000 C   0  0
    0.6800    0.0400    0.0000 C   0  0
    1.1200   -1.3200    0.0000 C   0  0
    0.0000   -2.1700    0.0000 C   0  0
   -1.1900   -1.3200    0.0000 C   0  0
   -2.6144   -1.7902    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  0
  8  4  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13  6  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16  6  1  0
 16 17  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23978

> <plate>
PLATE 007

> <well>
E11

> <supplier_cmpd_name>
Curcumol

> <ctcr_id>
7784

> <supplier_cmpd_id>
T2853

> <smiles>
CC(C)C1C[C@@]23O[C@]1(O)CC(=C)C2CCC3C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{JAK1,JAK2,JAK3}

> <broad_moa>
{"JAK inhibitor"}

> <synonyms>
{W219224,SW219224-1,SW2192241,S2407,Curcumol}

> <pdid>
PD012050

> <targets>
{Apoptosis}

> <classes>
{Apoptosis}

> <pubchem_cids>
{71545751}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 62 69  0  0  1  0            999 V2000
    3.8794    3.7535    0.0000 O   0  0
    5.1821    3.0099    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0  1  0  0  0
    3.8939    0.7546    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0  2  0  0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
   -3.8978   -0.7496    0.0000 C   0  0  1  0  0  0
   -5.1981   -1.4975    0.0000 C   0  0
   -5.2005   -2.9975    0.0000 C   0  0
   -6.5007   -3.7455    0.0000 C   0  0
   -7.7985   -2.9934    0.0000 C   0  0
   -7.7962   -1.4934    0.0000 C   0  0
   -9.0963   -0.7436    0.0000 O   0  0
  -10.3962   -1.4938    0.0000 C   0  0  1  0  0  0
  -10.3934   -2.9939    0.0000 O   0  0
  -11.6911   -3.7463    0.0000 C   0  0  2  0  0  0
  -11.6852   -5.2471    0.0000 C   0  0
  -10.3837   -5.9929    0.0000 O   0  0
  -12.9915   -2.9987    0.0000 C   0  0  1  0  0  0
  -14.2891   -3.7512    0.0000 O   0  0
  -12.9943   -1.4987    0.0000 C   0  0  2  0  0  0
  -14.2947   -0.7512    0.0000 O   0  0
  -11.6967   -0.7463    0.0000 C   0  0  1  0  0  0
  -11.6995    0.7537    0.0000 O   0  0
   -6.4959   -0.7455    0.0000 C   0  0
   -6.4936    0.7545    0.0000 C   0  0
   -7.7914    1.5066    0.0000 O   0  0
   -5.1933    1.5025    0.0000 C   0  0
   -5.1910    3.0025    0.0000 C   0  0
   -6.4888    3.7545    0.0000 O   0  0
   -3.8907    3.7504    0.0000 C   0  0
   -2.5929    2.9983    0.0000 C   0  0
   -2.5953    1.4984    0.0000 C   0  0
   -3.8955    0.7504    0.0000 C   0  0
   -1.2904    3.7440    0.0000 C   0  0
   -1.2854    5.2440    0.0000 O   0  0
    0.0064    2.9901    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -2.5980   -6.0000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -6.0000    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2991   -3.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1953   -6.0031    0.0000 C   0  0
   -6.4956   -5.2554    0.0000 O   0  0
   -5.1932   -7.5031    0.0000 O   0  0
    5.2007   -1.4909    0.0000 C   0  0  2  0  0  0
    5.2059   -2.9909    0.0000 O   0  0
    6.4972   -0.7364    0.0000 C   0  0  1  0  0  0
    7.7988   -1.4819    0.0000 O   0  0
    6.4920    0.7636    0.0000 C   0  0  2  0  0  0
    7.7884    1.5180    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 12 11  1  1
 12 13  1  0
 13 14  1  1
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 20 19  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  6
 23 24  1  0
 22 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  6
 27 29  1  0
 29 20  1  0
 29 30  1  1
 18 31  2  0
 31 14  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 13  1  0
 40 34  1  0
 38 41  1  0
 41 42  1  0
 41 43  2  0
 12 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 48 50  2  0
 50 44  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 53  7  1  0
 53 11  2  0
 46 54  1  0
 54 55  1  0
 54 56  2  0
  5 57  1  0
 57 58  1  1
 57 59  1  0
 59 60  1  6
 59 61  1  0
 61  3  1  0
 61 62  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23979

> <plate>
PLATE 007

> <well>
F2

> <supplier_cmpd_name>
Sennoside B

> <ctcr_id>
878

> <supplier_cmpd_id>
T2734

> <smiles>
OC[C@H]1O[C@H](Oc2cccc3[C@H]([C@H]4c5cccc(O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c5C(=O)c7c(O)cc(cc47)C(O)=O)c8cc(cc(O)c8C(=O)c23)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O

> <pd_targets>
{AQP3,POL,REP,SERPINE1,USP2,HKDC1,L3MBTL1,TDP1,KDM4A}

> <pathway_gtopdb>
{Enzyme,Hydrolase,"Secreted protein",Transferase,"Epigenetic regulator",Protease,Reader,Eraser,"Cysteine protease","Methyl-lysine/arginine binding protein","Lysine demethylase","Cysteine protease CA c
lan","MBT domain","Jumonji domain-containing","Cysteine protease C19 family"}

> <pathway_chembl>
{"Ion channels","Other ion channels",Aquaporins,"Other protein targets","Anti-infective targets","Viral protein targets","Coronavirus (CoV) proteins",Enzymes,"Peptidases and proteinases","Chromatin mo
difying enzymes","CA: Cysteine (C) Peptidases","1.14.11.- Histone demethylases","C19: Ubiquitin-specific protease"}

> <pathway_reactome>
{"Transport of small molecules","Aquaporin-mediated transport","Passive transport by Aquaporins",Disease,"Gene expression (Transcription)","Infectious disease","RNA Polymerase II Transcription","SARS-
CoV Infections","Generic Transcription Pathway","SARS-CoV-2 Infection","Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer","SARS-CoV-2 Genome Replication and Transcription","SMAD2/SMAD3:SMAD4
 heterotrimer regulates transcription","Replication of the SARS-CoV-2 genome","DNA Repair","DNA Double-Strand Break Repair","Nonhomologous End-Joining (NHEJ)","DNA Double Strand Break Response","Trans
criptional Regulation by TP53","Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks","Regulation of TP53 Activity","Regulation of TP53 Expression 
and Degradation","Regulation of TP53 Activity through Methylation","Regulation of TP53 Degradation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Spectrum_001896,Spectrum001896,Spectrum-001896,"Spectrum 001896",SpecPlus_000129,SpecPlus000129,SpecPlus-000129,"SpecPlus 000129",KBioSS_002426,KBioSS002426,KBioSS-002426,"KBioSS 002426",DivK1c_00622
5,DivK1c006225,DivK1c-006225,"DivK1c 006225",SCHEMBL15216902,KBio1_001169,KBio1001169,KBio1-001169,"KBio1 001169",KBio2_002420,KBio2002420,KBio2-002420,"KBio2 002420",KBio2_004988,KBio2004988,KBio2-00
4988,"KBio2 004988",KBio2_007556,KBio2007556,KBio2-007556,"KBio2 007556",CCG-214771,CCG214771,1504080,"SENNOSIDE B"}

> <pdid>
PD000748

> <targets>
{PDGFR}

> <classes>
{cathartic}

> <pubchem_cids>
{6708563}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 22 24  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0008    0.0000 C   0  0
    1.2979   -3.7529    0.0000 C   0  0
    1.2955   -5.2529    0.0000 C   0  0
    2.5933   -6.0050    0.0000 O   0  0
   -0.0047   -6.0009    0.0000 C   0  0
   -0.0071   -7.5009    0.0000 O   0  0
   -1.3026   -5.2488    0.0000 C   0  0
   -2.6028   -5.9967    0.0000 O   0  0
   -1.3002   -3.7488    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11  4  1  0
 11 12  1  0
 12 13  1  0
 13  2  1  0
 13 14  1  1
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 22 14  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23980

> <plate>
PLATE 007

> <well>
F3

> <supplier_cmpd_name>
Epigallocatechin

> <ctcr_id>
16125

> <supplier_cmpd_id>
T2987

> <smiles>
O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3cc(O)c(O)c(O)c3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Epigallocatechin,L-Epigallocatechin,HY-N0225,(-)-Epigallocatechin,(-)-Epigallocatechin}

> <pdid>
PD002159

> <targets>
{Autophagy,MMP}

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

> <pubchem_cids>
.

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
   -5.1750    2.4141    0.0000 C   0  0
   -3.7106    2.0893    0.0000 N   0  0
   -2.7244    3.5602    0.0000 C   0  0
   -1.3873    2.9083    0.0000 C   0  0
   -1.0864    1.5043    0.0000 C   0  0
   -1.9890    0.3677    0.0000 C   0  0
   -3.4432    0.3677    0.0000 C   0  0
   -4.3959    1.5043    0.0000 C   0  0
   -4.0616    2.9083    0.0000 C   0  0
   -5.3820    2.3902    0.0000 O   0  0
    0.3779    1.1636    0.0000 O   0  0
    0.8153   -0.2720    0.0000 C   0  0
   -0.2091   -1.3677    0.0000 O   0  0
    2.2771   -0.6120    0.0000 C   0  0
    3.2999    0.4864    0.0000 C   0  0
    2.8611    1.9208    0.0000 O   0  0
    2.7145   -2.0477    0.0000 C   0  0
    4.1751   -2.3896    0.0000 C   0  0
    4.6093   -3.8253    0.0000 C   0  0
    3.5830   -4.9193    0.0000 C   0  0
    2.1225   -4.5775    0.0000 C   0  0
    1.6883   -3.1417    0.0000 C   0  0
    7.1093   -0.6796    0.0000 Br  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9  3  1  0
  9 10  1  0
 10  8  1  0
  5 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 17  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23981

> <plate>
PLATE 007

> <well>
F4

> <supplier_cmpd_name>
Scopolamine HBr

> <ctcr_id>
1258

> <supplier_cmpd_id>
T2725

> <smiles>
CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4.Br

> <pd_targets>
{MACHR-A,CHRM2,CHRM4,CHRM3,CHRM5,CHRM1,SI,RORC,NFO,KMT2A,MEN1}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Transcription factor","Epigenetic regulator","Family A G protein-coupled receptor","Nuclear receptor",Hydrolase,Reader,"Small molecule receptor (family A GPCR)","Nuclear h
ormone receptor subfamily 1",Bromodomain,"Monoamine receptor","Nuclear hormone receptor subfamily 1 group F","Acetylcholine receptor","Nuclear hormone receptor subfamily 1 group F member 3"}

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

> <pathway_reactome>
{"Signal Transduction",Disease,"Gene expression (Transcription)","Signaling by GPCR","Diseases of metabolism","RNA Polymerase II Transcription","GPCR ligand binding","Diseases of carbohydrate metaboli
sm","Generic Transcription Pathway","Class A/1 (Rhodopsin-like receptors)","Intestinal saccharidase deficiencies","Transcriptional regulation by RUNX3","Amine ligand-binding receptors","RUNX3 Regulate
s Immune Response and Cell Migration","Muscarinic acetylcholine receptors"}

> <broad_targets>
{CHRM1,CHRM2,CHRM3,CHRM4,CHRM5,SI}

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{"Scopolamine hydrobromide",114-49-8,114498,"114 49 8","Scopolamine HBr",Scopos,Beldavrin,Scopamin,Tranaxine,Hyosol,"Hyoscine bromide","(-)-Scopolamine hydrobromide","()Scopolamine hydrobromide","( ) 
Scopolamine hydrobromide","Scopolamine (hydrobromide)","Scopolaminium bromide",UNII-R3K67DRL3J,UNIIR3K67DRL3J,"UNII R3K67DRL3J",Scopolammon,1500534,"SCOPOLAMINE HYDROBROMIDE"}

> <pdid>
PD008411

> <targets>
{}

> <classes>
{"treatment of motion sickness",anticholinergic}

> <pubchem_cids>
{6603108}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    7.7938   -3.0046    0.0000 C   0  0
    6.4946   -3.7543    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    3.8888   -5.2533    0.0000 O   0  0
    2.5875   -5.9994    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.6012    3.0008    0.0000 O   0  0
   -3.9013    3.7490    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1984    1.4977    0.0000 O   0  0
   -6.4964    0.7459    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1953   -1.5031    0.0000 O   0  0
   -5.1932   -3.0031    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.6011   -3.0008    0.0000 O   0  0
   -3.9013   -3.7490    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  2  0
 28 15  1  0
 28 29  1  0
 29 11  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23982

> <plate>
PLATE 007

> <well>
F5

> <supplier_cmpd_name>
Nobiletin

> <ctcr_id>
4520

> <supplier_cmpd_id>
T2834

> <smiles>
COc1ccc(cc1OC)C2=CC(=O)c3c(OC)c(OC)c(OC)c(OC)c3O2

> <pd_targets>
{MAPK1,RORC,AMPC,KDM4E,ALDH1A1,KMT2A,MEN1,MAPT,HPGD,CYP3A4,HSD17B10,FFP,ABCG2,ABCB1}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Epigenetic regulator","Other cytosolic protein",Transporter,Kinase,"Nuclear receptor",Hydrolase,Eraser,Oxidoreductase,Reader,Protease,"Cytochrome P450",Transferase,"Pri
mary active transporter","Protein Kinase","Nuclear hormone receptor subfamily 1","Lysine demethylase",Bromodomain,"Cysteine protease","Cytochrome P450 family 3","ATP-binding cassette","CMGC protein ki
nase group","Nuclear hormone receptor subfamily 1 group F","Jumonji domain-containing","Cysteine protease CA clan","Cytochrome P450 family 3A","ABCG subfamily","ABCB subfamily","CMGC protein kinase MA
PK family","Nuclear hormone receptor subfamily 1 group F member 3","Cysteine protease C1A family","Cytochrome P450 3A4","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Kinases (EC 2.7.x.x)","Nuclear hormone receptors","Chromatin modifying enzymes","Eicosanoid turnover","Cytochrome P450","ATP-binding cassette transporter family","CMGC
: Containing CDK",MAPK,GSK3,"CLK families","1F. Retinoic acid-related orphans","1.14.11.- Histone demethylases","Prostaglandin synthases","CYP3 family","ABCG subfamily","ABCB subfamily","Mitogen-activ
ated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Immune System","Gene expression (Transcription)",Metabolism,"Neuronal System","Innate Immune System","RNA Polymerase II Transcription","Biological oxidations","Transmission across Chemical Synapses"
,"Metabolism of lipids","Metabolism of amino acids and derivatives","Abacavir transport and metabolism","Toll-like Receptor Cascades","Generic Transcription Pathway","Phase I - Functionalization of co
mpounds","Neurotransmitter receptors and postsynaptic signal transmission","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain amino acid catabolism","Abacavir transmembrane tr
ansport","Toll Like Receptor 5 (TLR5) Cascade","Transcriptional regulation by RUNX3","Ethanol oxidation","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DHA-derived SPMs","MyD8
8 cascade initiated on plasma membrane","RUNX3 Regulates Immune Response and Cell Migration","Post NMDA receptor activation events","Biosynthesis of D-series resolvins","Biosynthesis of maresins","MAP
 kinase activation","Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-like SPMs","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{MAP2K1}

> <broad_moa>
{"MEK inhibitor"}

> <synonyms>
{HMS3373C14,Nobiletin,478-01-3,478013,Hexamethoxyflavone,"3',4',5,6,7,8-Hexamethoxyflavone","3',4',5,6,7,8Hexamethoxyflavone","5,6,7,8,3',4'-Hexamethoxyflavone","5,6,7,8,3',4'Hexamethoxyflavone",UNII-
D65ILJ7WLY,UNIID65ILJ7WLY,"2-(3,4-Dimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one","2(3,4Dimethoxyphenyl)5,6,7,8tetramethoxy4H1benzopyran4one",2-(3,2(3,4-dimethoxyphenyl)-5,4dimethoxypheny
l)5,6,7,T2834,SAM001246662,1505268,CPD000156231,NOBILETIN}

> <pdid>
PD000532

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

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

> <pubchem_cids>
{72344}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 33 36  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -5.2500    0.0000 C   0  0  2  0  0  0
   -2.4266   -6.2302    0.0000 C   0  0
   -1.8253   -7.6044    0.0000 C   0  0
   -0.3325   -7.4571    0.0000 C   0  0  1  0  0  0
    0.0000   -6.0000    0.0000 C   0  0  1  0  0  0
    1.2991   -5.2500    0.0000 C   0  0  1  0  0  0
    1.2991   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    1.2990   -2.2500    0.0000 C   0  0
    2.5981   -6.0000    0.0000 O   0  0
    0.6590   -8.5805    0.0000 C   0  0  2  0  0  0
    2.1292   -8.2827    0.0000 C   0  0
    0.1821  -10.0035    0.0000 C   0  0
    1.1752  -11.1287    0.0000 C   0  0
    0.6983  -12.5518    0.0000 C   0  0
    1.6915  -13.6770    0.0000 C   0  0
    1.2148  -15.0992    0.0000 C   0  0
    3.1616  -13.3791    0.0000 C   0  0
    1.6522   -9.7046    0.0000 O   0  0
   -2.2090   -4.8353    0.0000 C   0  0
   -2.1650   -4.2500    0.0000 C   0  0
   -2.5800   -0.0305    0.0000 C   0  0
   -1.2638    2.2496    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 11  1  1
 13 12  1  6
 13  9  1  0
 13 14  1  0
 14 15  1  0
 16 15  1  1
 16  8  1  0
 16 17  1  0
 17  1  1  0
 17  5  1  0
 17 18  1  1
 14 19  1  1
 12 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 25 27  1  0
 20 28  1  0
  9 29  1  6
  8 30  1  1
  4 31  1  0
  4 32  1  0
  3 33  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23983

> <plate>
PLATE 007

> <well>
F6

> <supplier_cmpd_name>
(20S)-Protopanaxadiol

> <ctcr_id>
11423

> <supplier_cmpd_id>
T2799

> <smiles>
C1C[C@@H](C([C@@H]2CC[C@]3([C@@]4(CC[C@@H]([C@H]4[C@@H](C[C@@H]3[C@@]12C)O)[C@](C)(CCC=C(C)C)O)C)C)(C)C)O

> <pd_targets>
{PTPN1,SOAT1}

> <pathway_gtopdb>
{Enzyme,Phosphatase,Transferase,"Protein Phosphatase","Tyrosine protein phosphatase"}

> <pathway_chembl>
{Enzymes,Phosphatases,"Protein tyrosine phosphatases non-receptor type (PTPN)"}

> <pathway_reactome>
{"Gene expression (Transcription)","Transport of small molecules","RNA Polymerase II Transcription","Plasma lipoprotein assembly",remodeling,"and clearance","Generic Transcription Pathway","Plasma lip
oprotein clearance","Transcriptional Regulation by MECP2","LDL clearance","MECP2 regulates neuronal receptors and channels"}

> <broad_targets>
{PARP1}

> <broad_moa>
{"PARP inhibitor"}

> <synonyms>
{20S)PROTOPANAXADIO,(20S)-Protopanaxadiol,(20S)Protopanaxadiol,20-Epiprotopanaxadiol,20Epiprotopanaxadiol,30636-90-9,30636909,20(S)-protopanaxadiol,20(S)protopanaxadiol,Protopanaxadiol,20(S)-APPD,20(S
)APPD,UNII-MR8AEF5T1N,UNIIMR8AEF5T1N,MR8AEF5T1N,CHEMBL375563,CHEBI:75950,"dammar-24-ene-3beta,12beta,20-triol","dammar24ene3beta,12beta,20triol",(20S)-Protopanaxdiol,(20S)Protopanaxdiol,Dammar-24-ene-
3,Dammar24ene3,1,T2799,T3S1513,(20R)-Protopanaxdiol}

> <pdid>
PD011940

> <targets>
{Apoptosis inducer,Apoptosis,P-glycoprotein,Reactive Oxygen Species}

> <classes>
{Apoptosis,Immunology/Inflammation,Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{11213350}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 52 56  0  0  1  0            999 V2000
    9.0989   -3.7395    0.0000 O   0  0
    7.7998   -2.9895    0.0000 C   0  0
    6.5010   -3.7399    0.0000 O   0  0
    7.8003   -1.4887    0.0000 C   0  0  1  0  0  0
    9.0990   -0.7364    0.0000 C   0  0
   10.4003   -1.4841    0.0000 C   0  0
   11.6994   -0.7342    0.0000 C   0  0
   12.9984   -1.4841    0.0000 C   0  0
   12.9985   -2.9841    0.0000 C   0  0
   14.2975   -3.7341    0.0000 O   0  0
   11.6994   -3.7342    0.0000 C   0  0
   11.6995   -5.2342    0.0000 O   0  0
   10.4004   -2.9842    0.0000 C   0  0
    6.4990   -0.7409    0.0000 O   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 O   0  0
   -1.8032   -3.1233    0.0000 C   0  0  1  0  0  0
   -0.3114   -2.9665    0.0000 C   0  0  1  0  0  0
    0.6890   -4.0818    0.0000 C   0  0
    2.1567   -3.7722    0.0000 O   0  0
    0.2235   -5.5086    0.0000 O   0  0
    1.2256   -6.6258    0.0000 C   0  0  2  0  0  0
    0.7601   -8.0526    0.0000 C   0  0
    1.7622   -9.1698    0.0000 C   0  0
    1.2990  -10.5965    0.0000 C   0  0
    2.3029  -11.7111    0.0000 C   0  0
    3.7701  -11.3990    0.0000 C   0  0
    4.7739  -12.5135    0.0000 O   0  0
    4.2334   -9.9723    0.0000 C   0  0
    5.7005   -9.6602    0.0000 O   0  0
    3.2295   -8.8577    0.0000 C   0  0
    2.6948   -6.3191    0.0000 C   0  0
    3.1630   -4.8940    0.0000 O   0  0
    3.6951   -7.4368    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5536   -4.4230    0.0000 C   0  0
   -1.9048   -5.7699    0.0000 C   0  0
   -2.7504   -7.0088    0.0000 C   0  0
   -4.2462   -6.8960    0.0000 C   0  0
   -5.0918   -8.1349    0.0000 O   0  0
   -4.8963   -5.5442    0.0000 C   0  0
   -6.3920   -5.4313    0.0000 O   0  0
   -4.0507   -4.3053    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  6
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13  6  1  0
  4 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  6
 28 29  2  0
 28 30  1  0
 31 30  1  1
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  2  0
 40 33  1  0
 31 41  1  0
 41 42  1  0
 41 43  2  0
 27 44  1  0
 44 19  1  0
 44 24  2  0
 26 45  1  1
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  2  0
 52 45  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23984

> <plate>
PLATE 007

> <well>
F7

> <supplier_cmpd_name>
Salvianolic acid B

> <ctcr_id>
11159

> <supplier_cmpd_id>
T2727

> <smiles>
OC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)\C=C\c1ccc(O)c2O[C@@H]([C@@H](C(=O)O[C@H](Cc3ccc(O)c(O)c3)C(O)=O)c12)c1ccc(O)c(O)c1

> <pd_targets>
{REP}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{"Other protein targets","Anti-infective targets","Viral protein targets","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{Disease,"Infectious disease","SARS-CoV Infections","SARS-CoV-2 Infection","SARS-CoV-2 Genome Replication and Transcription","Replication of the SARS-CoV-2 genome"}

> <broad_targets>
{MMP9}

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

> <synonyms>
{"Salvianolic acid B","Danfensuan B","Dan Shen Suan B","Lithospermic acid B","Lithospermate B",121521-90-2,121521902,UNII-C1GQ844199,UNIIC1GQ844199,C1GQ844199,115939-25-8,115939258,"Monardic acid B",C
HEMBL1615434,SCHEMBL19512041,CHEBI:134301,HY-N1362,HYN1362,ZINC3915684,"Dan She",T2727}

> <pdid>
PD017608

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{6451084}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 29 31  0  0  1  0            999 V2000
    3.8964    0.7545    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    5.1996   -1.4928    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2810    2.2196    0.0000 C   0  0
   -0.0353    4.4996    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -3.8971    0.7500    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    0.0000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -2.2500    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0  1  0  0  0
    0.0180   -4.4679    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    1.2990   -2.2500    0.0000 C   0  0
   -2.5990   -4.4584    0.0000 C   0  0
   -3.8983   -3.7090    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  6
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 14 16  1  0
 16  8  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  0
 26  5  1  0
 26 18  1  0
 26 27  1  6
 23 28  1  0
 28 29  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23985

> <plate>
PLATE 007

> <well>
F8

> <supplier_cmpd_name>
Forskolin

> <ctcr_id>
7204

> <supplier_cmpd_id>
T2939

> <smiles>
CC(=O)O[C@H]1[C@@H](O)[C@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]3(O)C(=O)C[C@@](C)(O[C@]13C)C=C

> <pd_targets>
{NR1I2,ADCY1,SCN1A,SCN2A,SCN3A,SLC2A1,KMT2A,NR0B1,ABCB1,RXFP1,CFTR,PMP22,BLM,GMNN,MAPK1,NPSR1}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Ion channel",Transporter,"Epigenetic regulator","Membrane receptor","Nuclear receptor","Voltage-gated ion channel","Electrochemical transporter",Reader,"Primary active 
transporter","Family A G protein-coupled receptor","Other ion channel","Nuclear hormone receptor subfamily 1","Voltage-gated sodium channel","SLC superfamily of solute carriers",Bromodomain,"Nuclear h
ormone receptor subfamily 0","ATP-binding cassette","Peptide receptor (family A GPCR)","Chloride channel","Nuclear hormone receptor subfamily 1 group I","SLC02 family of hexose and sugar alcohol trans
porters","Nuclear hormone receptor subfamily 0 group B","ABCB subfamily","Relaxin-like peptide receptor (family A GPCR)","Cystic fibrosis transmembrane conductance regulator","Nuclear hormone receptor
 subfamily 1 group I member 2","Nuclear hormone receptor subfamily 0 group B member 1","Relaxin receptor","Unclassified protein",Kinase,"Protein Kinase","CMGC protein kinase group","Short peptide rece
ptor (family A GPCR)","CMGC protein kinase MAPK family","Neuropeptide receptor","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Ion channels","Nuclear hormone receptors","Cyclic nucleotide turnover/signalling","SLC superfamily of solute carriers","Chromatin modifying enzymes","ATP-binding casse
tte transporter family","G protein-coupled receptors","Other ion channels","1I. Vitamin D receptor-like receptors","Adenylyl cyclases (ACs)","SLC2 family of hexose and sugar alcohol transporters","2.1
.1.43 Histone methyltransferases (HMTs)","0B. DAX-like receptors","ABCB subfamily","Relaxin family peptide receptors","Chloride channels","Class I transporters",CFTR,"Kinases (EC 2.7.x.x)","CMGC: Cont
aining CDK",MAPK,GSK3,"CLK families","Neuropeptide S receptor","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Metabolism of proteins","Neuronal System",Disease,"Gene expression (Transcription)",Metabolism,Autophagy,"Post-translational protein modification","Transmission across Chemical Synapses","Disorders 
of transmembrane transporters","RNA Polymerase II Transcription","Abacavir transport and metabolism","Infectious disease",Macroautophagy,SUMOylation,"Neurotransmitter receptors and postsynaptic signal
 transmission","SLC transporter disorders","Generic Transcription Pathway","Abacavir transmembrane transport","Leishmania infection","Selective autophagy","SUMO E3 ligases SUMOylate target proteins","
GABA receptor activation","Defective SLC2A1 causes GLUT1 deficiency syndrome 1 (GLUT1DS1)","Transcriptional regulation by RUNX1","Nuclear Receptor transcription pathway","Leishmania parasite growth an
d survival",Aggrephagy,"SUMOylation of intracellular receptors","GABA B receptor activation","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Anti-inflammatory 
response favouring Leishmania parasite infection","Activation of GABAB receptors","ADORA2B mediated anti-inflammatory cytokines production","Adenylate cyclase inhibitory pathway","Developmental Biolog
y","DNA Repair","Cell Cycle","Immune System","Nervous system development","DNA Double-Strand Break Repair",Mitotic,"Innate Immune System","EGR2 and SOX10-mediated initiation of Schwann cell myelinatio
n","Homology Directed Repair","Mitotic G1 phase and G1/S transition","Toll-like Receptor Cascades","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","G1/S Transition","Toll
 Like Receptor 5 (TLR5) Cascade","HDR through Homologous Recombination (HRR)","Activation of the pre-replicative complex","MyD88 cascade initiated on plasma membrane","Homologous DNA Pairing and Stran
d Exchange","MAP kinase activation","Presynaptic phase of homologous DNA pairing and strand exchange","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{ADCY2,ADCY5,GNAS}

> <broad_moa>
{"adenylyl cyclase activator"}

> <synonyms>
{forskolin,Colforsin,66575-29-9,66575299,Coleonol,colforsina,colforsine,colforsinum,Boforsin,Coleonolk,UNII-1F7A44V6OU,UNII1F7A44V6OU,"HL 362","7beta-Acetoxy-8,13-epoxy-1alpha,6beta,9alpha-trihydroxyl
abd-14-en-11-one","7betaAcetoxy8,13epoxy1alpha,6beta,9alphatrihydroxylabd14en11one","L 75 1362B",C22H34O7,66428-89-5,66428895,CHEMBL52606,1F7A44V6,T2939,S2449,Forskolin}

> <pdid>
PD000867

> <targets>
{cAMP}

> <classes>
{"GPCR & G Protein"}

> <pubchem_cids>
{47936}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 27 32  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.3229    1.2135    0.0000 O   0  0
   -6.2045    0.0000    0.0000 C   0  0
   -5.3228   -1.2136    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0008    0.0000 C   0  0  2  0  0  0
   -1.2147   -3.8589    0.0000 O   0  0
   -0.7532   -5.2861    0.0000 C   0  0
   -1.6365   -6.4985    0.0000 O   0  0
    0.7460   -5.2880    0.0000 C   0  0
    1.7481   -6.4042    0.0000 C   0  0
    1.5890   -7.8949    0.0000 O   0  0
    2.9585   -8.5069    0.0000 C   0  0
    3.9637   -7.3937    0.0000 O   0  0
    3.2158   -6.0944    0.0000 C   0  0
    3.6813   -4.6685    0.0000 C   0  0
    2.6792   -3.5523    0.0000 C   0  0
    1.2115   -3.8621    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  2  0
 11 12  1  0
 12 13  2  0
 13  5  1  0
 14 13  1  6
 14  2  1  0
 14 15  1  0
 15 16  1  1
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 15  1  0
 27 19  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23986

> <plate>
PLATE 007

> <well>
F9

> <supplier_cmpd_name>
(+)-Bicuculline

> <ctcr_id>
2222

> <supplier_cmpd_id>
T2850

> <smiles>
CN1CCc2cc3OCOc3cc2[C@H]1[C@@H]4OC(=O)c5c6OCOc6ccc45

> <pd_targets>
{KCNN2,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,KCNN1,CYP3A4}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Ligand-gated ion channel","Potassium channels","GABA-A receptor","Calcium-activated potassium channel",Enzyme,"Cytochrome P450","Cytochrome P450 family 3","
Cytochrome P450 family 3A","Cytochrome P450 3A4"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Ligand-gated ion channels","Potassium channels","GABA<sub>A</sub> receptors","Calcium- and sodium-activated potassium channels",Enzymes,"Cytochrome P450",
"CYP3 family"}

> <pathway_reactome>
{"Neuronal System","Potassium Channels","Transmission across Chemical Synapses","Ca2+ activated K+ channels","Neurotransmitter receptors and postsynaptic signal transmission","GABA receptor activation
",Metabolism,"Metabolism of lipids","Biosynthesis of specialized proresolving mediators (SPMs)","Biosynthesis of DHA-derived SPMs","Biosynthesis of maresins","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,KCNN1}

> <broad_moa>
{"GABA receptor antagonist"}

> <synonyms>
{(+)-Bicuculline,(+)Bicuculline,bicuculline,d-Bicuculline,dBicuculline,485-49-4,485494,Bicculine,Bicucullin,"Bicuculline (+)",UNII-Y37615DVKC,UNIIY37615DVKC,CHEBI:3092,CHEMBL417990,Y37615DVKC,NSC32192
,MFCD00005006,"NSC 32192",SR-01000075252,SR01000075252,"EINECS 207-619-7","EINECS 2076197","BRN 0098786",bicuculline-(+),bicuculline(+),Bic,BIC}

> <pdid>
PD001568

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{10237}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 27 29  0  0  1  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5973    1.5031    0.0000 O   0  0
   -2.5951    3.0039    0.0000 C   0  0  2  0  0  0
   -1.2935    3.7495    0.0000 O   0  0
   -1.2883    5.2495    0.0000 C   0  0  2  0  0  0
    0.0156    5.9928    0.0000 C   0  0
    1.3109    5.2364    0.0000 O   0  0
   -2.5848    6.0040    0.0000 C   0  0  1  0  0  0
   -2.5796    7.5040    0.0000 O   0  0
   -3.8864    5.2585    0.0000 C   0  0  2  0  0  0
   -5.1828    6.0129    0.0000 O   0  0
   -3.8915    3.7585    0.0000 C   0  0  1  0  0  0
   -5.1932    3.0130    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.4133   -1.7530    0.0000 C   0  0  1  0  0  0
   -3.8805   -1.4410    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0  1  0  0  0
   -2.5532   -4.4223    0.0000 O   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  6
 10  9  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  1
 13 14  1  0
 12 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  1
 17 19  1  0
 19 10  1  0
 19 20  1  6
 21  8  1  1
 21 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  6
 24 26  1  0
 27 26  1  1
 27  5  1  0
 27 21  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23987

> <plate>
PLATE 007

> <well>
F10

> <supplier_cmpd_name>
Loganin

> <ctcr_id>
194

> <supplier_cmpd_id>
T2759

> <smiles>
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3[C@@H](C)[C@@H](O)C[C@H]13

> <pd_targets>
{STAT3}

> <pathway_gtopdb>
{"Transcription factor"}

> <pathway_chembl>
{"Other protein targets","Transcription factors","STAT transcription factors"}

> <pathway_reactome>
{Disease,"Diseases of signal transduction by growth factor receptors and second messengers","Signaling by FGFR in disease","Signaling by FGFR1 in disease","FGFR1 mutant receptor activation","Signaling
 by cytosolic FGFR1 fusion mutants"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Loganin,18524-94-2,18524942,Loganoside,UNII-H7WJ16Q93C,UNIIH7WJ16Q93C,CHEBI:15771,C17H26O10,H7WJ16Q93C,7-Hydroxy-6-desoxyverbenalin,7Hydroxy6desoxyverbenalin,Meliatin,"EINECS 242-398-0","EINECS 24239
80",Spectrum_001503,Spectrum001503,Spectrum-001503,"Spectrum 001503",SpecPlus_000563,SpecPlus000563,SpecPlus-000563,"SpecPlus 000563",Spectrum2_001637,Spectrum2001637,Spectrum2-001637,"Spectrum2 00163
7",Spectrum3_001875,Spectrum3001875,Spectrum3-001875,"Spectrum3 001875",Spectrum4_001914,Spectrum4001914,Spectrum4-001914,"Spectrum4 001914",Spectrum5_000628,Spectrum5000628,Spectrum5-000628,"Spectrum
5 000628",a,T2759,1504066,LOGANIN}

> <pdid>
PD011955

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{87691}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 67 74  0  0  1  0            999 V2000
    3.8973    3.7504    0.0000 C   0  0  2  0  0  0
    2.5983    3.0004    0.0000 C   0  0  2  0  0  0
    1.2993    3.7504    0.0000 C   0  0  1  0  0  0
    1.2992    5.2504    0.0000 C   0  0  1  0  0  0
    2.5983    6.0004    0.0000 C   0  0  1  0  0  0
    3.8973    5.2504    0.0000 C   0  0
    2.5983    7.5004    0.0000 O   0  0
    0.0002    6.0004    0.0000 O   0  0
    1.3357    2.2704    0.0000 C   0  0
    0.0755    1.4568    0.0000 O   0  0
    0.0190    4.5320    0.0000 C   0  0
    2.5983    1.5004    0.0000 C   0  0
    3.8973    0.7504    0.0000 C   0  0
    5.1964    1.5004    0.0000 C   0  0  2  0  0  0
    5.1964    3.0004    0.0000 C   0  0  2  0  0  0
    6.4954    3.7504    0.0000 C   0  0
    7.7945    3.0004    0.0000 C   0  0
    7.7945    1.5004    0.0000 C   0  0
    6.4954    0.7504    0.0000 C   0  0  1  0  0  0
    6.4954   -0.7496    0.0000 C   0  0
    7.7945   -1.4996    0.0000 C   0  0
    9.0935   -0.7496    0.0000 C   0  0  2  0  0  0
    9.0935    0.7504    0.0000 C   0  0  1  0  0  0
   10.3925    1.5005    0.0000 C   0  0  2  0  0  0
   11.6916    0.7505    0.0000 C   0  0  1  0  0  0
   11.6916   -0.7495    0.0000 C   0  0
   10.3926   -1.4995    0.0000 C   0  0
   12.9906    1.5005    0.0000 C   0  0
   10.3925    3.0005    0.0000 C   0  0
    7.7938    0.0009    0.0000 C   0  0
    7.7942    1.5009    0.0000 O   0  0
    6.4935   -0.7487    0.0000 O   0  0
    6.4916   -2.2496    0.0000 C   0  0  1  0  0  0
    7.7882   -3.0039    0.0000 C   0  0  1  0  0  0
    7.7832   -4.5039    0.0000 C   0  0  2  0  0  0
    6.4817   -5.2496    0.0000 C   0  0  1  0  0  0
    5.1852   -4.4954    0.0000 C   0  0  2  0  0  0
    5.1901   -2.9954    0.0000 O   0  0
    3.8845   -5.2442    0.0000 C   0  0
    3.8817   -6.7450    0.0000 O   0  0
    2.5810   -7.4938    0.0000 C   0  0  1  0  0  0
    2.5760   -8.9938    0.0000 C   0  0  1  0  0  0
    1.2745   -9.7395    0.0000 C   0  0  2  0  0  0
   -0.0221   -8.9853    0.0000 C   0  0  1  0  0  0
   -0.0172   -7.4853    0.0000 C   0  0  2  0  0  0
    1.2843   -6.7396    0.0000 O   0  0
   -1.3160   -6.7333    0.0000 C   0  0
   -2.6165   -7.4809    0.0000 O   0  0
   -1.3228   -9.7341    0.0000 O   0  0
   -1.3255  -11.2349    0.0000 C   0  0  1  0  0  0
   -2.6244  -11.9853    0.0000 C   0  0  1  0  0  0
   -2.6242  -13.4853    0.0000 C   0  0  1  0  0  0
   -1.3250  -14.2350    0.0000 C   0  0  2  0  0  0
   -0.0261  -13.4848    0.0000 C   0  0  1  0  0  0
   -0.0264  -11.9848    0.0000 O   0  0
    1.2731  -14.2346    0.0000 C   0  0
   -1.3247  -15.7350    0.0000 O   0  0
   -3.9231  -14.2355    0.0000 O   0  0
   -3.9236  -11.2356    0.0000 O   0  0
    1.2696  -11.2395    0.0000 O   0  0
    3.8725   -9.7481    0.0000 O   0  0
    6.4768   -6.7496    0.0000 O   0  0
    9.0798   -5.2582    0.0000 O   0  0
    9.0897   -2.2583    0.0000 O   0  0
    5.1964    0.0004    0.0000 C   0  0
    6.4954    2.2504    0.0000 C   0  0
    5.1964    4.5004    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  6
  4  8  1  6
  3  9  1  0
  9 10  1  0
  3 11  1  1
  2 12  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15  1  1  0
 15 16  1  1
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 14  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  6
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 25 28  1  6
 24 29  1  1
 22 30  1  1
 30 31  2  0
 30 32  1  0
 33 32  1  1
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 33  1  0
 37 39  1  1
 39 40  1  0
 41 40  1  1
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 41  1  0
 45 47  1  1
 47 48  1  0
 44 49  1  6
 50 49  1  6
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 50  1  0
 54 56  1  1
 53 57  1  6
 52 58  1  1
 51 59  1  1
 43 60  1  1
 42 61  1  6
 36 62  1  6
 35 63  1  1
 34 64  1  6
 19 65  1  6
 14 66  1  1
  1 67  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23988

> <plate>
PLATE 007

> <well>
F11

> <supplier_cmpd_name>
Asiaticoside

> <ctcr_id>
11720

> <supplier_cmpd_id>
T3025

> <smiles>
[C@]12([C@H]([C@@]([C@@H]([C@@H](C1)O)O)(CO)C)CC[C@@]1([C@@H]2CC=C2[C@]1(CC[C@@]1([C@H]2[C@H]([C@@H](CC1)C)C)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@
@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)O)O)O)O)C)C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

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

> <synonyms>
{T3025,Asiaticoside}

> <pdid>
PD000690

> <targets>
{p38 MAPK,TGF¦Â1,Apoptosis,Endogenous Metabolite,Reactive Oxygen Species,TGF-beta/Smad}

> <classes>
{MAPK,Stem Cells,Apoptosis,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB,Stem Cell/Wnt,TGF-beta/Smad}

> <pubchem_cids>
{133640195}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 78 85  0  0  1  0            999 V2000
   20.2593    0.9188    0.0000 Na  0  3
   13.8889   -2.5461    0.0000 C   0  0
   12.5932   -3.3018    0.0000 C   0  0
   12.6003   -4.8018    0.0000 O   0  0
   11.2904   -2.5567    0.0000 O   0  0
   11.2833   -1.0559    0.0000 C   0  0
   12.5790   -0.3002    0.0000 C   0  0
    9.9805   -0.3108    0.0000 C   0  0
    8.6848   -1.0665    0.0000 C   0  0
    9.9734    1.1900    0.0000 C   0  0
   11.2692    1.9457    0.0000 O   0  0
    8.6706    1.9351    0.0000 O   0  0
    8.6636    3.4359    0.0000 C   0  0
    7.3600    4.1800    0.0000 C   0  0  1  0  0  0
    8.5200    4.9500    0.0000 C   0  0  1  0  0  0
    9.4012    4.4773    0.0000 O   0  0
    8.5200    6.5000    0.0000 C   0  0  1  0  0  0
    5.7200    3.5100    0.0000 O   0  0
    7.3600    2.5200    0.0000 C   0  0  2  0  0  0
    6.1500    1.7500    0.0000 C   0  0
    4.9700    2.5200    0.0000 C   0  0  2  0  0  0
    4.9681    1.5200    0.0000 C   0  0
    4.9700    4.1800    0.0000 C   0  0
    3.7800    4.9500    0.0000 C   0  0
    2.5900    4.1800    0.0000 C   0  0
    2.5900    2.5200    0.0000 C   0  0  1  0  0  0
    3.7800    1.7500    0.0000 C   0  0  2  0  0  0
    3.7546    2.7497    0.0000 C   0  0
    3.7800    0.2000    0.0000 C   0  0
    2.5900   -0.5500    0.0000 C   0  0
    1.3900    0.2000    0.0000 C   0  0  2  0  0  0
    1.3900    1.7500    0.0000 C   0  0  1  0  0  0
    1.3929    3.2500    0.0000 C   0  0
    0.2000    2.5200    0.0000 C   0  0
   -0.9800    1.7500    0.0000 C   0  0
   -0.9800    0.2000    0.0000 C   0  0  2  0  0  0
   -2.2759   -0.5585    0.0000 O   0  0
   -3.5810    0.1826    0.0000 C   0  0  2  0  0  0
   -3.5882    1.6826    0.0000 O   0  0
   -4.8907    2.4265    0.0000 C   0  0  2  0  0  0
   -4.8947    3.9273    0.0000 C   0  0
   -5.7622    4.4247    0.0000 O   0  5
   -3.5982    4.6816    0.0000 O   0  0
   -6.1862    1.6704    0.0000 C   0  0  1  0  0  0
   -7.4880    2.4173    0.0000 O   0  0
   -8.7862    1.6643    0.0000 C   0  0  1  0  0  0
   -8.7802    0.1642    0.0000 O   0  0
  -10.0761   -0.5911    0.0000 C   0  0  2  0  0  0
  -10.0670   -2.0919    0.0000 C   0  0
  -11.3609   -2.8506    0.0000 O   0  0
  -11.3782    0.1536    0.0000 C   0  0  1  0  0  0
  -12.6742   -0.6016    0.0000 O   0  0
  -11.3843    1.6536    0.0000 C   0  0  2  0  0  0
  -12.6864    2.3984    0.0000 O   0  0
  -10.0883    2.4089    0.0000 C   0  0  1  0  0  0
  -10.0945    3.9089    0.0000 O   0  0
   -6.1791    0.1704    0.0000 C   0  0  2  0  0  0
   -7.4746   -0.5857    0.0000 O   0  0
   -4.8766   -0.5735    0.0000 C   0  0  1  0  0  0
   -4.8726   -2.0743    0.0000 O   0  0
   -6.1699   -2.8290    0.0000 C   0  0  2  0  0  0
   -7.4700   -2.0806    0.0000 O   0  0
   -8.7681   -2.8322    0.0000 C   0  0
   -8.7662   -4.3322    0.0000 C   0  0  1  0  0  0
  -10.0643   -5.0838    0.0000 O   0  0
   -7.4662   -5.0806    0.0000 C   0  0  2  0  0  0
   -7.4644   -6.5806    0.0000 O   0  0
   -6.1681   -4.3290    0.0000 C   0  0  1  0  0  0
   -4.8682   -5.0774    0.0000 O   0  0
    0.2000   -0.5500    0.0000 C   0  0  1  0  0  0
    1.5132   -1.2750    0.0000 C   0  0
   -1.1013   -1.2617    0.0000 C   0  0
   -1.1460   -2.2607    0.0000 O   0  0
    6.1500    4.9500    0.0000 C   0  0  2  0  0  0
    6.1500    6.5000    0.0000 C   0  0
    7.3600    7.3700    0.0000 C   0  0  2  0  0  0
    8.6771    8.0878    0.0000 C   0  0
    6.0577    8.1143    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 14 13  1  1
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  6
 19 18  1  6
 19 14  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  2  3
 24 25  1  0
 26 25  1  1
 26 27  1  0
 27 21  1  0
 27 28  1  1
 27 29  1  0
 29 30  1  0
 31 30  1  1
 31 32  1  0
 32 26  1  0
 32 33  1  1
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  1
 38 37  1  1
 38 39  1  0
 39 40  1  0
 40 41  1  1
 41 42  1  0
 41 43  2  0
 40 44  1  0
 44 45  1  6
 46 45  1  1
 46 47  1  0
 47 48  1  0
 48 49  1  6
 49 50  1  0
 48 51  1  0
 51 52  1  1
 51 53  1  0
 53 54  1  6
 53 55  1  0
 55 46  1  0
 55 56  1  1
 44 57  1  0
 57 58  1  1
 57 59  1  0
 59 38  1  0
 59 60  1  6
 61 60  1  1
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  6
 64 66  1  0
 66 67  1  1
 66 68  1  0
 68 61  1  0
 68 69  1  6
 36 70  1  0
 70 31  1  0
 70 71  1  6
 70 72  1  0
 72 73  1  0
 23 74  1  0
 74 14  1  0
 74 75  1  6
 75 76  1  0
 76 17  1  0
 76 77  1  6
 76 78  1  0
M  CHG  2   1   1  42  -1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23989

> <plate>
PLATE 007

> <well>
G2

> <supplier_cmpd_name>
Sodium Aescinate

> <ctcr_id>
11160

> <supplier_cmpd_id>
T3027

> <smiles>
[Na+].CC(=O)OC(C)C(C)C(=O)OC[C@@]98[C@@H](O)[C@H]7O[C@@H]9C[C@]6(C)C(=CC[C@H]5[C@@]6(C)CC[C@@H]4[C@]5(C)CC[C@H](O[C@@H]3O[C@H](C([O-])=O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H]3
O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@]4(C)CO)[C@@H]8C[C@@]7(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{T3027,"Sodium Aescinate"}

> <pdid>

> <targets>
{HIF-1¦Á}

> <classes>
{Angiogenesis,Chromatin/Epigenetic}

> <pubchem_cids>
{133640196}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 62 68  0  0  1  0            999 V2000
    7.3451    8.5526    0.0000 C   0  0
    7.3433    7.0526    0.0000 C   0  0
    8.6417    6.2999    0.0000 C   0  0  2  0  0  0
    9.9419    7.0479    0.0000 C   0  0
    8.6400    4.8000    0.0000 C   0  0  1  0  0  0
    7.4100    4.0000    0.0000 O   0  0
    7.4100    2.4100    0.0000 C   0  0  2  0  0  0
    8.6400    1.6100    0.0000 C   0  0
    9.8600    2.4100    0.0000 C   0  0
    9.8600    4.0000    0.0000 C   0  0  2  0  0  0
   11.1798    4.7128    0.0000 C   0  0
    7.4100    0.7000    0.0000 C   0  0
    6.1800    0.0000    0.0000 C   0  0  2  0  0  0
    4.9400    0.7000    0.0000 C   0  0
    4.9400    2.4100    0.0000 C   0  0  1  0  0  0
    3.7100    3.2100    0.0000 C   0  0
    2.4800    2.4100    0.0000 C   0  0
    1.2500    3.2100    0.0000 C   0  0
    1.2500    4.7100    0.0000 C   0  0
    0.0200    2.4100    0.0000 C   0  0  1  0  0  0
   -1.2647    3.1854    0.0000 O   0  0
   -1.2351    4.6859    0.0000 C   0  0  1  0  0  0
   -2.5181    5.4633    0.0000 C   0  0
   -2.4864    6.9630    0.0000 C   0  0  2  0  0  0
   -3.7717    7.7380    0.0000 O   0  0
   -5.0852    7.0137    0.0000 C   0  0
   -1.1719    7.6854    0.0000 C   0  0  1  0  0  0
   -1.1433    9.1860    0.0000 O   0  0
   -2.4280    9.9618    0.0000 C   0  0  1  0  0  0
   -2.4016   11.4616    0.0000 C   0  0
   -3.6873   12.2344    0.0000 C   0  0  2  0  0  0
   -3.6577   13.7349    0.0000 O   0  0
   -2.3446   14.4600    0.0000 C   0  0
   -4.9993   11.5074    0.0000 C   0  0  1  0  0  0
   -6.2849   12.2802    0.0000 O   0  0
   -5.0258   10.0076    0.0000 C   0  0  2  0  0  0
   -6.3378    9.2807    0.0000 C   0  0
   -3.7402    9.2348    0.0000 O   0  0
    0.1111    6.9081    0.0000 C   0  0  2  0  0  0
    1.4256    7.6306    0.0000 C   0  0
    0.0794    5.4085    0.0000 O   0  0
    0.0200    0.7000    0.0000 C   0  0  1  0  0  0
   -1.2767   -0.0540    0.0000 C   0  0
    1.2500    0.0000    0.0000 C   0  0
    1.2500   -1.6800    0.0000 C   0  0
    2.4800   -2.4800    0.0000 C   0  0
    2.4800   -4.1900    0.0000 C   0  0
    1.2500   -4.9900    0.0000 C   0  0
    1.2500   -6.5900    0.0000 O   0  0
    3.7100   -6.5900    0.0000 C   0  0  2  0  0  0
    4.9400   -7.5000    0.0000 C   0  0  2  0  0  0
    4.9371   -9.0000    0.0000 O   0  0
    6.1800   -6.5900    0.0000 C   0  0
    6.1800   -4.9900    0.0000 C   0  0
    4.9400   -4.1900    0.0000 C   0  0  1  0  0  0
    4.9400   -2.4800    0.0000 C   0  0
    3.6228   -1.7623    0.0000 O   0  0
    6.1800   -1.6800    0.0000 O   0  0
    3.7100   -4.9900    0.0000 C   0  0  2  0  0  0
    3.7100   -3.4900    0.0000 O   0  0
    7.5181   -7.2678    0.0000 C   0  0
    6.1800    3.2100    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  6
  7  6  1  6
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  1  1
  7 12  1  0
 13 12  1  1
 13 14  1  0
 15 14  1  1
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  6
 22 21  1  1
 22 23  1  0
 23 24  1  0
 24 25  1  6
 25 26  1  0
 24 27  1  0
 27 28  1  1
 29 28  1  6
 29 30  1  0
 30 31  1  0
 31 32  1  1
 32 33  1  0
 31 34  1  0
 34 35  1  6
 34 36  1  0
 36 37  1  1
 36 38  1  0
 38 29  1  0
 27 39  1  0
 39 40  1  6
 39 41  1  0
 41 22  1  0
 20 42  1  0
 42 43  1  6
 42 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 50 49  1  1
 50 51  1  0
 51 52  1  1
 51 53  1  0
 53 54  2  3
 55 54  1  6
 55 56  1  0
 56 57  2  0
 56 58  1  0
 58 13  1  0
 55 59  1  0
 59 47  1  0
 59 50  1  0
 59 60  1  6
 53 61  1  0
 15 62  1  0
 62  7  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23990

> <plate>
PLATE 007

> <well>
G3

> <supplier_cmpd_name>
Ivermectin

> <ctcr_id>
5529

> <supplier_cmpd_id>
T1131

> <smiles>
CC[C@H](C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]3C[C@@H](C/C=C(C)/[C@@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@@H](O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)/C=C/C=C/6CO[C@@H]7[C@H](O)C(=C[C@@H](C(=O)O3)[C@]67O
)C)O2

> <pd_targets>
{ATP2A2,ATP2A1,ABCC1,ABCB1,ABCC2,GROES,GROL,ATP1A1,HSPD1,HSPE1,GLRA3,GABRB3,CHRNA7,P2RX4,P2RX7,ATP1A2,ATP1A3,GLRA1,GLRA2,GLRB,NR1H4,ABCB1A,ABCB1B,ADORA3,CHRM3,ADRA2A,SLC6A2,DRD3,SLC6A3,CHRM5,ADRA2C,CH
RM1,GLUCLX}

> <pathway_gtopdb>
{Transporter,"Unclassified protein","Other cytosolic protein","Ion channel","Transcription factor","Membrane receptor","Primary active transporter","Ligand-gated ion channel","Nuclear receptor","Famil
y A G protein-coupled receptor","Electrochemical transporter","P-type ATPase","ATP-binding cassette","Glycine receptor","GABA-A receptor","Nicotinic acetylcholine receptor","P2X receptor","Nuclear hor
mone receptor subfamily 1","Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers","Calcium ATPase","ABCC subfamily","ABCB subfamily","Sodium potassium ATPase","Nicotinic acetyl
choline receptor alpha subunit","Nuclear hormone receptor subfamily 1 group H","Nucleotide-like receptor (family A GPCR)","Monoamine receptor","SLC06 neurotransmitter transporter family","Nuclear horm
one receptor subfamily 1 group H member 4","Adenosine receptor","Acetylcholine receptor","Adrenergic receptor","Dopamine receptor"}

> <pathway_chembl>
{Transporters,"Ion channels",Receptors,"P-type ATPases","ATP-binding cassette transporter family","Ligand-gated ion channels","Nuclear hormone receptors","G protein-coupled receptors","SLC superfamily
 of solute carriers","P2A P-type ATPases: Ca<sup>2+</sup>-ATPases","ABCC subfamily","ABCB subfamily","P2C P-type ATPases","Glycine receptors","GABA<sub>A</sub> receptors","Nicotinic acetylcholine rece
ptors","P2X receptors","1H. Liver X receptor-like receptors","Adenosine receptors","Acetylcholine receptors (muscarinic)",Adrenoceptors,"SLC6 neurotransmitter transporter family","Dopamine receptors",
Na<sup>+</sup>/K<sup>+</sup>-ATPases,"Monoamine transporter subfamily"}

> <pathway_reactome>
{Hemostasis,Metabolism,Disease,"Neuronal System","Signal Transduction","Platelet homeostasis","Metabolism of lipids","Abacavir transport and metabolism","Disorders of transmembrane transporters","Infe
ctious disease","Transmission across Chemical Synapses","Signaling by GPCR","Platelet calcium homeostasis","Fatty acid metabolism","Abacavir transmembrane transport","ABC transporter disorders","SARS-
CoV Infections","Neurotransmitter receptors and postsynaptic signal transmission","Leishmania infection","Metabolism of steroids","GPCR ligand binding","SLC transporter disorders","Reduction of cytoso
lic Ca++ levels","Arachidonic acid metabolism","Defective ABCC2 causes DJS","Potential therapeutics for SARS","GABA receptor activation","Acetylcholine binding and downstream events","Cell recruitment
 (pro-inflammatory response)","Bile acid and bile salt metabolism","Class A/1 (Rhodopsin-like receptors)","Defective SLC6A2 causes orthostatic intolerance (OI)","Defective SLC6A3 causes Parkinsonism-d
ystonia infantile (PKDYS)","Leishmania parasite growth and survival","Synthesis of Leukotrienes (LT) and Eoxins (EX)","Postsynaptic nicotinic acetylcholine receptors","Purinergic signaling in leishman
iasis infection","Synthesis of bile acids and bile salts","Nucleotide-like (purinergic) receptors","Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection"
,"Highly calcium permeable postsynaptic nicotinic acetylcholine receptors","Synthesis of bile acids and bile salts via 27-hydroxycholesterol","Adenosine P1 receptors","Muscarinic acetylcholine recepto
rs",Adrenoceptors,"Dopamine receptors","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{CHRNA7,P2RX7}

> <broad_moa>
{"benzodiazepine receptor agonist"}

> <synonyms>
{IVERMECTIN,"Ivermectin B1a",70288-86-7,70288867,"Dihydroavermectin B1a","22,23-Dihydroavermectin B1a","22,23Dihydroavermectin B1a","avermectin H2B1a",UNII-91Y2202OUW,UNII91Y2202OUW,71827-03-7,7182703
7,"Ivermectin Component B1a",CHEBI:63941,91Y2202OUW,"5-O-demethyl-22,23-dihydroavermectin A1a","5Odemethyl22,23dihydroavermectin A1a","C48H74O14 (",T1131,Prestw-156,Ivermectin}

> <pdid>
PD129995

> <targets>
{Parasite,SARS-CoV}

> <classes>
{Anti-infection}

> <pubchem_cids>
{6321424}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -6.4971   -0.7525    0.0000 C   0  0
   -7.7950   -1.5046    0.0000 C   0  0
   -7.7926   -3.0046    0.0000 C   0  0
   -6.4923   -3.7525    0.0000 C   0  0
   -5.1945   -3.0005    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11  5  1  0
 11 12  2  0
 12  2  1  0
 12 13  1  0
  9 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23991

> <plate>
PLATE 007

> <well>
G4

> <supplier_cmpd_name>
7,8-Dihydroxyflavone

> <ctcr_id>
3285

> <supplier_cmpd_id>
T2816

> <smiles>
Oc1ccc2C(=O)C=C(Oc2c1O)c3ccccc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{8DIHYDROXYFLAVON,"7,8-dihydroxyflavone","7,8dihydroxyflavone",38183-03-8,38183038,"7,8-dihydroxy-2-phenyl-4H-chromen-4-one","7,8dihydroxy2phenyl4Hchromen4one","7,8-DHF","7,8DHF","4H-1-Benzopyran-4-on
e, 7,8-dihydroxy-2-phenyl-","4H1Benzopyran4one, 7,8dihydroxy2phenyl","7,8-Dihydroxy-flavone","7,8Dihydroxyflavone","7,8-Dihydroxy-2-phenyl-chromen-4-one","7,8Dihydroxy2phenylchromen4one","7,8-Dihydrox
yflavone hydrate","7,8Dihydroxyflavone hydrate",7,8-D,8D,T2816,201315,"7,8-Dihydroxyflavone","7,8-DIHYDROXYFLAVONE"}

> <pdid>
PD002189

> <targets>
{"Trk receptor"}

> <classes>
{antihaemorrhagic,"vascular protectant"}

> <pubchem_cids>
{1880}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 14 15  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  6  1  0
 12 13  1  0
 13  2  1  0
 13 14  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23992

> <plate>
PLATE 007

> <well>
G5

> <supplier_cmpd_name>
Plumbagin

> <ctcr_id>
5836

> <supplier_cmpd_id>
T2841

> <smiles>
CC1=CC(=O)c2c(O)cccc2C1=O

> <pd_targets>
{TP53,EP300,TST,HSPD1,HSPE1,ALOX15,MAP2K1,ERBB2,GROES,GROL,KMT2A,MEN1,MAPT,MAPK1,RORC,FFP,CDC25B,RECQL,HPGD,KAT2B,CYP3A4,KDM4E,ALDH1A1,TPR,BLM,CDC25A,HSD17B10,ALD,CASP7,CASP1,RAF1,MAOA,TRPA1,CYP1A1,CY
P1A2,CYP1B1,MAP2K7}

> <pathway_gtopdb>
{"Transcription factor","Epigenetic regulator",Enzyme,"Other cytosolic protein","Unclassified protein","Ion channel",Writer,Transferase,Oxidoreductase,Kinase,Reader,"Nuclear receptor",Phosphatase,"Cyt
ochrome P450",Eraser,Protease,"Voltage-gated ion channel","Histone acetyltransferase","Protein Kinase",Bromodomain,"Nuclear hormone receptor subfamily 1","Protein Phosphatase","Cytochrome P450 family 
3","Lysine demethylase","Cysteine protease","Transient receptor potential channel","Cytochrome P450 family 1","p300/CBP family","STE protein kinase group","TK protein kinase group","CMGC protein kinas
e group","Nuclear hormone receptor subfamily 1 group F","Serine/threonine/tyrosine protein phosphatase","GNAT family","Cytochrome P450 family 3A","Jumonji domain-containing","Cysteine protease CD clan
","TKL protein kinase group","Cytochrome P450 family 1A","Cytochrome P450 family 1B","STE protein kinase STE7 family","Tyrosine protein kinase EGFR family","CMGC protein kinase MAPK family","Nuclear h
ormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","Cysteine protease C14 family","TKL protein kinase RAF family","Cytochrome P450 1A1","Cytochrome P450 1B1","CMGC protein kinase ERK1
"}

> <pathway_chembl>
{"Other protein targets",Enzymes,Receptors,"Ion channels","Bromodomain-containing proteins","Eicosanoid turnover","Kinases (EC 2.7.x.x)","Catalytic receptors","Nuclear hormone receptors","Chromatin mo
difying enzymes","Cytochrome P450","Peptidases and proteinases","Catecholamine turnover","Voltage-gated ion channels","Non-enzymatic BRD containing proteins",Lipoxygenases,"STE: Homologs of yeast Ster
ile 7","Sterile 11","Sterile 20 kinases","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","1F. Retinoic acid-related orphans","Prostaglandin synthases","2.3.1.48 Histone acetyltransf
erases (HATs)","CYP3 family","1.14.11.- Histone demethylases","CD: Cysteine (C) Peptidases","Transient Receptor Potential channels","CYP1 family","STE7 family","TK: Tyrosine kinase","Mitogen-activated
 protein kinases (MAP kinases)","C14: Caspase","TKL: Tyrosine kinase-like","Receptor tyrosine kinases (RTKs)","ERK subfamily","RAF family","Type I RTKs: ErbB (epidermal growth factor) receptor family"
}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)",Metabolism,"Signal Transduction","Developmental Biology","Neuronal System","Immune System",Disease,"DNA Repair","Programmed Cell Death","Transport of sm
all molecules","Cell Cycle Checkpoints","RNA Polymerase II Transcription","Metabolism of amino acids and derivatives","Metabolism of lipids","Signaling by Receptor Tyrosine Kinases","Nervous system de
velopment","Transmission across Chemical Synapses","Innate Immune System",Mitotic,"Diseases of signal transduction by growth factor receptors and second messengers","Biological oxidations","DNA Double
-Strand Break Repair",Apoptosis,"MAPK family signaling cascades","Ion channel transport","G1/S DNA Damage Checkpoints","Generic Transcription Pathway","Sulfur amino acid metabolism","Biosynthesis of s
pecialized proresolving mediators (SPMs)","Signaling by NTRKs","Axon guidance","Neurotransmitter receptors and postsynaptic signal transmission","Toll-like Receptor Cascades","Mitotic G2-G2/M phases",
"Signaling by NOTCH1 in Cancer","Phase I - Functionalization of compounds","Homology Directed Repair","Branched-chain amino acid catabolism","Intrinsic Pathway for Apoptosis","MAPK1/MAPK3 signaling","
Stimuli-sensing channels","p53-Dependent G1/S DNA damage checkpoint","Transcriptional Regulation by TP53","Degradation of cysteine and homocysteine","Biosynthesis of DPA-derived SPMs","Signaling by NT
RK1 (TRKA)","Semaphorin interactions","Activation of NMDA receptors and postsynaptic events","Toll Like Receptor 5 (TLR5) Cascade","Transcriptional regulation by RUNX3","G2/M Transition","Biosynthesis
 of DHA-derived SPMs","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Ethanol oxidation","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","p53-Independent G1/S DNA
 damage checkpoint","Apoptotic factor-mediated response","RAF/MAP kinase cascade","Amine Oxidase reactions","TRP channels","Cytochrome P450 - arranged by substrate type","p53-Dependent G1 DNA Damage R
esponse","Regulation of TP53 Activity","Sulfide oxidation to sulfate","Biosynthesis of DPAn-3 SPMs","Signalling to ERKs","Sema4D in semaphorin signaling","Post NMDA receptor activation events","MyD88 
cascade initiated on plasma membrane","RUNX3 Regulates Immune Response and Cell Migration","Cyclin A/B1/B2 associated events during G2/M transition","Biosynthesis of D-series resolvins","Constitutive 
Signaling by NOTCH1 HD+PEST Domain Mutants","Biosynthesis of maresins","HDR through Homologous Recombination (HRR)","p53-Independent DNA Damage Response","Cytochrome c-mediated apoptotic response","TP
53 Regulates Transcription of Cell Death Genes","Negative regulation of MAPK pathway","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB",Xenobiotics,"Endogenous sterols","Stabi
lization of p53","Regulation of TP53 Activity through Acetylation","Biosynthesis of DPAn-3-derived protectins and resolvins","Prolonged ERK activation events","Sema4D induced cell migration and growth
-cone collapse","Activation of AMPK downstream of NMDARs","MAP kinase activation","Biosynthesis of maresin-like SPMs","Homologous DNA Pairing and Strand Exchange","Ubiquitin Mediated Degradation of Ph
osphorylated Cdc25A","Activation of caspases through apoptosome-mediated cleavage","TP53 Regulates Transcription of Caspase Activators and Caspases","Negative feedback regulation of MAPK pathway","Aro
matic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Autodegradation of the E3 ubiquitin ligase COP1","PI5P Regulates TP53 Acetylation","Frs2-mediated activation","MAPK targets/ Nuclear eve
nts mediated by MAP kinases","Presynaptic phase of homologous DNA pairing and strand exchange","JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1","ERK/MAPK targets"
,"ERKs are inactivated"}

> <broad_targets>
{}

> <broad_moa>
{"anticancer agent"}

> <synonyms>
{Plumbagin,481-42-5,481425,Plumbagine,"5-Hydroxy-2-methyl-1,4-naphthoquinone","5Hydroxy2methyl1,4naphthoquinone",Plumbaein,Plumbagone,"5-hydroxy-2-methylnaphthalene-1,4-dione","5hydroxy2methylnaphthal
ene1,4dione",2-Methyljuglone,2Methyljuglone,"1,4-Naphthalenedione, 5-hydroxy-2-methyl-","1,4Naphthalenedione, 5hydroxy2methyl","5-Hydroxy-2-methyl-(1,4)naphthoquinone","5Hydroxy2methyl(1,4)naphthoquin
one",5-Hydroxy-,5Hydroxy,T2841,1505129,PLUMBAGIN}

> <pdid>
PD000609

> <targets>
{}

> <classes>
{"tuberculostatic; antifeedant (African army worms)",antifungal,antibacterial}

> <pubchem_cids>
{10205}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 33 37  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
   -2.5981    0.0000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0  1  0  0  0
   -6.4952   -2.2500    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 C   0  0  2  0  0  0
   -7.7942   -3.0000    0.0000 C   0  0
   -9.0933   -3.7500    0.0000 C   0  0  1  0  0  0
   -9.0565   -2.2505    0.0000 C   0  0
   -9.0933   -5.2500    0.0000 C   0  0
   -7.7942   -6.0000    0.0000 C   0  0
   -6.4952   -5.2500    0.0000 C   0  0  1  0  0  0
   -6.4952   -6.7500    0.0000 C   0  0
   -5.1961   -6.0000    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -4.5000    0.0000 C   0  0
  -10.3567   -4.5216    0.0000 C   0  0
  -11.6557   -3.7715    0.0000 O   0  0
  -10.3574   -6.0216    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9  2  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13  8  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  1
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 19  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 12  1  0
 29 17  1  0
 29 30  1  6
 21 31  1  0
 31 32  1  0
 31 33  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23993

> <plate>
PLATE 007

> <well>
G6

> <supplier_cmpd_name>
Celastrol

> <ctcr_id>
2540

> <supplier_cmpd_id>
T3028

> <smiles>
CC1=C(O)C(=O)C=C2C1=CC=C3[C@@]2(C)CC[C@@]4(C)[C@@H]5C[C@@](C)(CC[C@]5(C)CC[C@]34C)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{celastrol,Tripterin,34157-83-0,34157830,Tripterine,C29H38O4,UNII-L8GG98663L,UNIIL8GG98663L,NSC70931,CHEBI:63959,"34157-83-0 (castrol)","34157830 (castrol)",L8GG98663L,"Celastrol, Celastrus scandens",
MFCD03424073,SR-05000002679,SR05000002679,MLS002701906,"NSC 70931",3-Hydroxy-24-nor-2-oxo-1(10),3Hydroxy24nor2oxo1(10),3,5,7-fri,7fri,T3028,201664,Celastrol,CELASTROL}

> <pdid>
PD002171

> <targets>
{Apoptosis,Autophagy,Mitophagy,Proteasome}

> <classes>
{antiinflamatory,antineoplastic,NO synthesis inhibitor,chaperone stimulant,Apoptosis,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{122724}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 18 20  0  0  1  0            999 V2000
    3.5435   -3.9479    0.0000 C   0  0
    2.2164   -3.2486    0.0000 C   0  0
    2.1581   -1.7535    0.0000 C   0  0
    3.5648   -0.7515    0.0000 C   0  0  2  0  0  0
    2.7362   -0.4625    0.0000 C   0  0
    0.8286    0.3661    0.0000 C   0  0
    0.0000    0.1734    0.0000 C   0  0
   -2.0040    0.8093    0.0000 C   0  0
   -2.7555    1.7535    0.0000 C   0  0
   -1.7149    1.9847    0.0000 C   0  0
   -1.5923    3.4797    0.0000 O   0  0
    0.0578    1.2718    0.0000 N   0  0
    0.6359   -0.7900    0.0000 C   0  0  2  0  0  0
   -0.1892   -1.3550    0.0000 N   0  0
    1.2718    0.5973    0.0000 C   0  0
    2.6977    1.7535    0.0000 C   0  0
    3.8345    1.0791    0.0000 C   0  0
    2.5883    3.2495    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  1
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12  6  1  0
 13  7  1  1
 13  3  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  2  3
 17  4  1  0
 16 18  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23994

> <plate>
PLATE 007

> <well>
G7

> <supplier_cmpd_name>
(-)-Huperzine A

> <ctcr_id>
5122

> <supplier_cmpd_id>
T3026

> <smiles>
C/C=C/1[C@@H]2CC3=C(C=CC(=O)N3)[C@@]1(N)CC(=C2)C

> <pd_targets>
{BCHE,ACHE}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{Enzymes,"Acetylcholine turnover"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Phospholipid metabolism","Glycerophospholipid biosynthesis","Synthesis of PC"}

> <broad_targets>
{ACHE}

> <broad_moa>
{"acetylcholinesterase inhibitor"}

> <synonyms>
{"Huperzine A","(-)-huperzine A","()huperzine A","(-)-huperazine A","()huperazine A",102518-79-6,102518796,(-)-Selagine,()Selagine,Selagine,"Hup A",CHEMBL395280,Huperzine-A,HuperzineA,CHEBI:78330,UNII
-0111871I23,UNII0111871I23,DSSTox_CID_26038,DSSToxCID26038,DSSTox-CID-26038,"DSSTox CID 26038",DSSTox_RID_81302,DSSToxRID81302,DSSTox-RID-81302,"DSSTox RID 81302",DSSTox_GSID_46038,DSSToxGSID46038,DSS
Tox-GSID-46038,"DSSTox GSID 46038",0111871I23,"Huperizine A","(+)-Huperzine A","(+)Huperzine A",CA,T3026,1505255,"(-)-Huperzine A","HUPERZINE A"}

> <pdid>
PD000542

> <targets>
{}

> <classes>
{anticholinesterase,"cognition enhancer"}

> <pubchem_cids>
{854026}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 16 16  0  0  0  0            999 V2000
    1.2631   -1.0093    0.0000 C   0  0
    0.3362   -2.0780    0.0000 C   0  0
    1.0556   -3.3686    0.0000 C   0  0
    2.5940   -3.0480    0.0000 C   0  0
    3.0277   -1.5344    0.0000 C   0  0
    4.5273   -1.0510    0.0000 C   0  0
    4.8340    0.4903    0.0000 C   0  0
    3.5319    1.1863    0.0000 C   0  0
    3.3494    2.6752    0.0000 O   0  0
    2.4825    0.2381    0.0000 C   0  0
    2.9398   -1.1945    0.0000 C   0  0
    1.9312   -2.3048    0.0000 C   0  0
    4.4056   -1.5133    0.0000 C   0  0
    1.0464    0.4238    0.0000 C   0  0
    5.6473   -2.0487    0.0000 C   0  0
   -1.1559   -1.9238    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 10 14  1  0
 14  1  1  0
  6 15  1  0
  2 16  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23995

> <plate>
PLATE 007

> <well>
G8

> <supplier_cmpd_name>
Germacrone

> <ctcr_id>
12369

> <supplier_cmpd_id>
T2945

> <smiles>
C\1=C(/CC/C=C(/CC(=O)C(=C(C)C)C1)\C)\C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Germacrone,6902-91-6,6902916,"(3E,7E)-3,7-Dimethyl-10-(propan-2-ylidene)cyclodeca-3,7-dienone","(3E,7E)3,7Dimethyl10(propan2ylidene)cyclodeca3,7dienone",Germacron,"(3E,7E)-3,7-dimethyl-10-propan-2-yl
idenecyclodeca-3,7-dien-1-one","(3E,7E)3,7dimethyl10propan2ylidenecyclodeca3,7dien1one","Germacrone,(S)","Germacrol (obsol;)","Germacrone, analytical standard",SCHEMBL2,T2945}

> <pdid>
PD065440

> <targets>
{Antiviral,CYP2B6,CYP3A4}

> <classes>
{Immunology/Inflammation,Metabolism}

> <pubchem_cids>
{6436348}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 44 48  0  0  1  0            999 V2000
   -0.0030   -2.9951    0.0000 O   0  0
    1.2935   -3.7495    0.0000 C   0  0  1  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    3.8915   -3.7585    0.0000 O   0  0
    3.8864   -5.2585    0.0000 C   0  0  1  0  0  0
    2.5847   -6.0040    0.0000 C   0  0  2  0  0  0
    1.2883   -5.2495    0.0000 C   0  0  2  0  0  0
   -0.0133   -5.9950    0.0000 O   0  0
    2.5796   -7.5040    0.0000 O   0  0
    5.1851   -6.0107    0.0000 C   0  0
    6.4856   -5.2633    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -2.5981    3.0000    0.0000 C   0  0  2  0  0  0
   -3.8971    3.7500    0.0000 C   0  0  1  0  0  0
   -5.1962    3.0000    0.0000 C   0  0  2  0  0  0
   -5.1962    1.5000    0.0000 C   0  0  1  0  0  0
   -3.8971    0.7500    0.0000 C   0  0
   -6.4952    0.7500    0.0000 O   0  0
   -6.2918    4.0165    0.0000 C   0  0  1  0  0  0
   -7.7605    3.7195    0.0000 C   0  0  1  0  0  0
   -8.7527    4.8444    0.0000 O   0  0
   -8.2392    2.2971    0.0000 C   0  0
   -9.7103    1.9996    0.0000 C   0  0
  -10.1891    0.5772    0.0000 C   0  0
  -11.6601    0.2797    0.0000 C   0  0
  -12.1386   -1.1419    0.0000 C   0  0
  -12.6524    1.4046    0.0000 C   0  0
   -9.2308    3.4229    0.0000 C   0  0
   -5.6730    5.3829    0.0000 C   0  0
   -4.1822    5.2166    0.0000 C   0  0
   -3.0830    4.3307    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -2.5981    4.0000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    0.0000    0.0000 C   0  0
    1.2636    2.2496    0.0000 C   0  0
    2.5801   -0.0303    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  6
  6  9  1  1
  5 10  1  6
 10 11  1  0
  3 12  1  6
 13 12  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 19  1  6
 20 21  1  0
 21 22  1  0
 17 22  1  1
 21 23  1  1
 20 24  1  0
 24 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  3
 30 31  1  0
 30 32  1  0
 25 33  1  0
 24 34  1  1
 34 35  1  0
 35 19  1  0
 19 36  1  6
 18 37  1  0
 37 38  1  0
 15 38  1  1
 18 39  1  1
 16 40  1  0
 40 41  1  0
 41 13  1  0
 16 42  1  1
 14 43  1  0
 14 44  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23996

> <plate>
PLATE 007

> <well>
G9

> <supplier_cmpd_name>
Ginsenoside Rh2

> <ctcr_id>
11521

> <supplier_cmpd_id>
T2959

> <smiles>
O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO)O[C@@H]1C([C@H]2[C@@]([C@@H]3[C@]([C@]4([C@H]([C@@H](C3)O)[C@@H]([C@@](O)(CCC=C(C)C)C)CC4)C)(CC2)C)(CC1)C)(C)C

> <pd_targets>
{KCNH2}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Potassium channels","Voltage-gated potassium channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Potassium channels","Voltage-gated potassium channels"}

> <pathway_reactome>
{"Muscle contraction","Cardiac conduction","Phase 3 - rapid repolarisation"}

> <broad_targets>
{KCNH2}

> <broad_moa>
{"angiogenesis inhibitor","apoptosis stimulant"}

> <synonyms>
{"Ginsenoside Rh2",78214-33-2,78214332,"(20S)-ginsenoside Rh2","(20S)ginsenoside Rh2","20(S)-Ginsenoside Rh2","20(S)Ginsenoside Rh2",Ginsenoside-Rh2,GinsenosideRh2,20(S)-Ginsenoside,20(S)Ginsenoside,C
HEBI:77147,UNII-0JU44A5KWG,UNII0JU44A5KWG,0JU44A5KWG,C36H62O8,"20S-Ginsenoside Rh2","20SGinsenoside Rh2",20(S)-Ginsenoside-RH2,20(S)GinsenosideRH2,(S)Ginsenoside-Rh2,(S)GinsenosideRh2,(20R)Ginsenosi,T
2959,T3813}

> <pdid>
PD052637

> <targets>
{EGFR}

> <classes>
{Angiogenesis,"JAK/STAT signaling","Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{119307}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 31 35  0  0  1  0            999 V2000
   -2.1274   -3.7878    0.0000 C   0  0
   -0.6566   -4.0826    0.0000 C   0  0
   -0.1770   -5.5038    0.0000 C   0  0
    0.3326   -2.9571    0.0000 C   0  0  2  0  0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    2.6640   -0.1279    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990    1.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0  2  0  0  0
   -5.1962    1.5000    0.0000 C   0  0  1  0  0  0
   -5.1962    0.0000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -7.7942    1.5000    0.0000 C   0  0
   -7.7942    3.0000    0.0000 C   0  0  2  0  0  0
   -9.0933    3.7500    0.0000 O   0  0
   -6.4952    3.7500    0.0000 C   0  0
   -5.1788    4.4691    0.0000 C   0  0
   -7.8115    4.4693    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0  2  0  0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  1  0  0  0
   -1.7321    2.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
  1  2  1  0
  2  3  2  0
  4  2  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  1
 14 15  1  0
 16 15  1  6
 16 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 17  1  0
 26 27  1  6
 27 28  1  0
 28 29  1  0
 29 11  1  0
 29 16  1  0
 29 30  1  6
 31 13  1  6
 31  4  1  0
 31  7  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23997

> <plate>
PLATE 007

> <well>
G10

> <supplier_cmpd_name>
Lupeol

> <ctcr_id>
6283

> <supplier_cmpd_id>
T2895

> <smiles>
CC(=C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12

> <pd_targets>
{TOP2A,PTPN1}

> <pathway_gtopdb>
{Enzyme,Isomerase,Phosphatase,"Protein Phosphatase","Tyrosine protein phosphatase"}

> <pathway_chembl>
{Enzymes,"DNA topoisomerases",Phosphatases,"Protein tyrosine phosphatases non-receptor type (PTPN)"}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)",Mitotic,"RNA Polymerase II Transcription","Mitotic G1 phase and G1/S transition","Generic Transcription Pathway","G0 and Early G1","Transcriptional Regu
lation by MECP2","Transcription of E2F targets under negative control by DREAM complex","MECP2 regulates neuronal receptors and channels"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Lupeol,545-47-1,545471,Fagarasterol,Clerodol,"Monogynol B",farganasterol,Fagarsterol,Lupenol,beta-Viscol,betaViscol,"Triterpene lupeol",UNII-O268W13H3O,UNIIO268W13H3O,Lup-20(29)-en-3b-ol,Lup20(29)en3
bol,"Lup-20(29)-en-3-ol, (3-beta)-","Lup20(29)en3ol, (3beta)",CHEBI:6570,.beta.-Viscol,.beta.Viscol,O268W13H3O,NSC90487,MFCD00017351,T2895,"NSC 90487",LUPEOL}

> <pdid>
PD000382

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{259846}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 30 35  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 O   0  0
   -3.6065    0.0000    0.0000 C   0  0  2  0  0  0
   -4.9999    0.6697    0.0000 C   0  0
   -6.2788   -0.1141    0.0000 C   0  0
   -6.2395   -1.6136    0.0000 C   0  0
   -7.3272   -2.6454    0.0000 C   0  0
   -8.8214   -2.5272    0.0000 C   0  0
   -9.6710   -3.7634    0.0000 C   0  0
   -9.0252   -5.1173    0.0000 C   0  0
   -9.8748   -6.3535    0.0000 C   0  0
   -9.2290   -7.7073    0.0000 C   0  0
  -10.0786   -8.9435    0.0000 O   0  0
   -7.7336   -7.8250    0.0000 C   0  0
   -6.8841   -6.5888    0.0000 C   0  0
   -7.5299   -5.2349    0.0000 C   0  0  1  0  0  0
   -6.0345   -5.3523    0.0000 C   0  0
   -6.6814   -3.9993    0.0000 C   0  0
   -5.1942   -3.8035    0.0000 C   0  0
   -4.9213   -2.3293    0.0000 C   0  0
   -3.6424   -1.5456    0.0000 C   0  0
   -2.3422   -2.2936    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0  1  0  0  0
   -3.1882    2.6401    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  0
  9  8  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 16  1  0
 22 23  1  6
 22 24  1  0
 24 13  1  0
 24 25  1  0
 25 26  1  0
 26 12  1  0
 26 27  2  3
 27  9  1  0
 27 28  1  0
  9 29  1  0
 29  5  1  0
 29 30  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23998

> <plate>
PLATE 007

> <well>
G11

> <supplier_cmpd_name>
Cyclopamine

> <ctcr_id>
7898

> <supplier_cmpd_id>
T2825

> <smiles>
CC1CNC2C(C1)O[C@@]3(CCC4C5CC=C6CC(O)CC[C@]6(C)C5CC4=C3C)[C@H]2C

> <pd_targets>
{SMO,SHH,GLI1}

> <pathway_gtopdb>
{"Membrane receptor","Unclassified protein","Transcription factor","Frizzled family G protein-coupled receptor","Smoothened receptor (frizzled family GPCR)"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Class Frizzled GPCRs"}

> <pathway_reactome>
{"Organelle biogenesis and maintenance",Disease,"Signal Transduction","Cilium Assembly","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by Hedgehog","Carg
o trafficking to the periciliary membrane","Hh mutants abrogate ligand secretion","Hedgehog 'off' state","BBSome-mediated cargo-targeting to cilium","HHAT G278V doesn't palmitoylate Hh-Np","Degradatio
n of GLI1 by the proteasome"}

> <broad_targets>
{}

> <broad_moa>
{"hedgehog pathway inhibitor"}

> <synonyms>
{CYCLOPAMINE,11-Deoxojervine,11Deoxojervine,4449-51-8,4449518,11-Deoxyjervine,11Deoxyjervine,UNII-ZH658AJ192,UNIIZH658AJ192,CHEBI:4021,CHEMBL254129,ZH658AJ192,"(3beta,22S,23R)-17,23-epoxyveratraman-3-
ol","(3beta,22S,23R)17,23epoxyveratraman3ol","HSDB 3505",CY8,(3H)-Cyclopamine,(3H)Cyclopamine,"Jervine, 11-deoxo-","Jervine, 11deoxo",DSSTox_CID_23709,DSSToxCID23709,DSSTox-CID-23709,"DSSTox CID 23709
",DSSTox_RID_80067,DSSToxRID80067,DSSTox-RID-80067,"DSSTox RID 80067",DSSTo,S1146,Cyclopamine}

> <pdid>
PD001190

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{442972}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 73 80  0  0  1  0            999 V2000
    2.6057   -7.4949    0.0000 C   0  0
    2.6056   -5.9949    0.0000 C   0  0  1  0  0  0
    1.3066   -5.2450    0.0000 C   0  0  1  0  0  0
    1.3065   -3.7450    0.0000 C   0  0  2  0  0  0
    2.6055   -2.9949    0.0000 C   0  0  2  0  0  0
    3.9047   -3.7448    0.0000 C   0  0  1  0  0  0
    3.9046   -5.2449    0.0000 O   0  0
    5.2029   -2.9917    0.0000 O   0  0
    6.5047   -3.7387    0.0000 C   0  0  2  0  0  0
    7.8032   -2.9878    0.0000 C   0  0  2  0  0  0
    9.1027   -3.7369    0.0000 C   0  0  2  0  0  0
    9.1038   -5.2369    0.0000 C   0  0
    7.8052   -5.9878    0.0000 O   0  0
    6.5056   -5.2387    0.0000 C   0  0  1  0  0  0
    5.2079   -5.9926    0.0000 O   0  0
    5.2110   -7.4934    0.0000 C   0  0  1  0  0  0
    6.5131   -8.2381    0.0000 C   0  0
    6.5193   -9.7381    0.0000 C   0  0
    5.2234  -10.4934    0.0000 C   0  0  2  0  0  0
    5.2296  -11.9934    0.0000 C   0  0  1  0  0  0
    6.5317  -12.7380    0.0000 C   0  0
    6.5379  -14.2380    0.0000 C   0  0
    5.2420  -14.9934    0.0000 C   0  0  2  0  0  0
    4.9154  -16.4519    0.0000 C   0  0  2  0  0  0
    3.4233  -16.6053    0.0000 C   0  0
    2.8163  -15.2336    0.0000 C   0  0
    3.9398  -14.2488    0.0000 C   0  0  1  0  0  0
    3.9337  -12.7488    0.0000 C   0  0  2  0  0  0
    2.6315  -12.0041    0.0000 C   0  0
    2.6253  -10.5042    0.0000 C   0  0
    3.9213   -9.7488    0.0000 C   0  0  1  0  0  0
    3.9151   -8.2488    0.0000 C   0  0
    2.6373   -9.0345    0.0000 C   0  0
    3.9441   -6.7491    0.0000 C   0  0
    3.0697  -13.2523    0.0000 C   0  0
    3.0282  -13.8378    0.0000 C   0  0
    5.9116  -17.5712    0.0000 C   0  0  1  0  0  0
    5.4421  -18.9967    0.0000 C   0  0
    6.4412  -20.1167    0.0000 C   0  0
    5.9717  -21.5422    0.0000 C   0  0
    6.9708  -22.6621    0.0000 C   0  0
    6.5016  -24.0869    0.0000 C   0  0
    8.4394  -22.3566    0.0000 C   0  0
    7.3816  -17.2684    0.0000 C   0  0
    8.3795  -18.3894    0.0000 O   0  0
    9.8495  -18.0867    0.0000 C   0  0  1  0  0  0
   10.8484  -19.2057    0.0000 C   0  0  1  0  0  0
   12.3170  -18.9002    0.0000 C   0  0  2  0  0  0
   12.7867  -17.4756    0.0000 C   0  0  1  0  0  0
   11.7878  -16.3566    0.0000 C   0  0  2  0  0  0
   10.3192  -16.6621    0.0000 O   0  0
   12.2606  -14.9322    0.0000 C   0  0
   13.7296  -14.6287    0.0000 O   0  0
   14.2552  -17.1700    0.0000 O   0  0
   13.3159  -20.0192    0.0000 O   0  0
   10.3788  -20.6303    0.0000 O   0  0
    6.3837  -16.1474    0.0000 O   0  0
    6.5262  -11.2385    0.0000 C   0  0
    7.8226  -10.4839    0.0000 O   0  0
   10.4013   -2.9860    0.0000 O   0  0
    7.7991   -1.4869    0.0000 O   0  0
    6.4978   -0.7393    0.0000 C   0  0  1  0  0  0
    6.4915    0.7608    0.0000 C   0  0  1  0  0  0
    5.1893    1.5054    0.0000 C   0  0  2  0  0  0
    3.8934    0.7500    0.0000 C   0  0  1  0  0  0
    3.8996   -0.7500    0.0000 C   0  0
    5.2017   -1.4946    0.0000 O   0  0
    2.5913    1.4946    0.0000 O   0  0
    5.1831    3.0054    0.0000 O   0  0
    7.7874    1.5162    0.0000 O   0  0
    2.6055   -1.9949    0.0000 O   0  0
    0.0074   -2.9950    0.0000 O   0  0
    0.0075   -5.9950    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  6
  9  8  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 14 15  1  1
 16 15  1  1
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  1
 21 22  1  0
 23 22  1  6
 23 24  1  0
 24 25  1  1
 25 26  1  0
 26 27  1  0
 27 23  1  0
 27 28  1  0
 28 20  1  0
 28 29  1  0
 29 30  1  0
 31 30  1  1
 31 19  1  0
 31 32  1  0
 32 16  1  0
 32 33  1  0
 32 34  1  0
 28 35  1  1
 27 36  1  6
 24 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  3
 41 42  1  0
 41 43  1  0
 37 44  1  0
 44 45  1  0
 46 45  1  6
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 46  1  0
 50 52  1  6
 52 53  1  0
 49 54  1  1
 48 55  1  6
 47 56  1  1
 37 57  1  1
 19 58  1  1
 58 59  2  0
 11 60  1  1
 10 61  1  1
 62 61  1  6
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 62  1  0
 65 68  1  1
 64 69  1  6
 63 70  1  1
  5 71  1  1
  4 72  1  1
  3 73  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
23999

> <plate>
PLATE 007

> <well>
H2

> <supplier_cmpd_name>
Gypenoside XLIX

> <ctcr_id>
11721

> <supplier_cmpd_id>
T2985

> <smiles>
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@H](CO[C@H]1O[C@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@H](CC[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)[C@@](CCC=C(C)C)(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)
C=O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Gypenoside XLIX",94987-08-3,94987083,Gypenoside-XLIX,GypenosideXLIX,HY-N1990,HYN1990,C52H86O21,MFCD22124996,s5151,s9177,AKOS030573598,CCG-270617,CCG270617,CCG-270618,CCG270618,AB0035713,CS-0018311,C
S0018311,N2239,Y0099,T2985}

> <pdid>
PD056509

> <targets>
{PPAR¦Á}

> <classes>
{Metabolism}

> <pubchem_cids>
{16007240}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 32 35  0  0  1  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -5.1993   -3.0005    0.0000 C   0  0
   -6.4995   -3.7484    0.0000 C   0  0
   -7.7973   -2.9963    0.0000 C   0  0
   -7.7950   -1.4963    0.0000 C   0  0
   -6.4947   -0.7484    0.0000 C   0  0
   -9.0976   -3.7443    0.0000 O   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0039    0.0000 C   0  0  1  0  0  0
    3.8915    3.7585    0.0000 C   0  0  1  0  0  0
    3.8863    5.2585    0.0000 C   0  0  2  0  0  0
    2.5847    6.0040    0.0000 C   0  0  1  0  0  0
    1.2883    5.2495    0.0000 C   0  0  2  0  0  0
    1.2934    3.7495    0.0000 O   0  0
   -0.0126    5.9981    0.0000 C   0  0
   -0.0156    7.4981    0.0000 O   0  0
    2.5795    7.5040    0.0000 O   0  0
    5.1827    6.0130    0.0000 O   0  0
    5.1932    3.0131    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13  6  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
  4 21  1  0
 22 21  1  6
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 26 28  1  6
 28 29  1  0
 25 30  1  1
 24 31  1  6
 23 32  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24000

> <plate>
PLATE 007

> <well>
H3

> <supplier_cmpd_name>
Glycitin

> <ctcr_id>
13240

> <supplier_cmpd_id>
T2820

> <smiles>
COc1c(cc2c(c1)c(=O)c(co2)c1ccc(cc1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

> <pd_targets>
{ALDH1A1,SMN1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Oxidoreductase,Reader,"Methyl-lysine/arginine binding protein","Tudor domain"}

> <pathway_chembl>
{}

> <pathway_reactome>
{Metabolism,"Metabolism of RNA","Biological oxidations","Metabolism of non-coding RNA","Phase I - Functionalization of compounds","snRNP Assembly","Ethanol oxidation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Glycitin,40246-10-4,40246104,"Glycitein 7-O-glucoside","Glycitein 7Oglucoside",UNII-G2S44P62XC,UNIIG2S44P62XC,G2S44P62XC,"3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside","
3(4hydroxyphenyl)6methoxy4oxo4Hchromen7yl betaDglucopyranoside",Glycitein-7-beta-O-glucoside,Glycitein7betaOglucoside,"4',7-dihydroxy-6-methoxyisoflavone-7-d-glucoside","4',7dihydroxy6methoxyisoflavon
e7dglucoside",SCHEMBL62443,BID,T2820}

> <pdid>
PD019231

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{187808}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 68 71  0  0  0  0            999 V2000
    7.7751  -15.0212    0.0000 C   0  0
    9.0755  -14.2734    0.0000 C   0  0
    9.0776  -12.7726    0.0000 C   0  0
    7.7794  -12.0195    0.0000 C   0  0
    7.7815  -10.5187    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    7.7858   -7.5171    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 O   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8934   -5.2570    0.0000 C   0  0
   -5.1924   -6.0071    0.0000 C   0  0
   -6.4914   -5.2571    0.0000 C   0  0
   -6.4915   -3.7571    0.0000 C   0  0
   -5.1925   -3.0071    0.0000 O   0  0
   -7.7897   -3.0041    0.0000 C   0  0
   -7.7876   -1.5041    0.0000 O   0  0
   -7.7905   -6.0071    0.0000 O   0  0
   -5.1923   -7.5071    0.0000 O   0  0
   -2.5943   -6.0071    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
   10.3737  -15.0265    0.0000 C   0  0
   10.3716  -16.5273    0.0000 C   0  0
   11.6698  -17.2804    0.0000 C   0  0
   11.6676  -18.7813    0.0000 C   0  0
   10.3673  -19.5290    0.0000 C   0  0
   12.9658  -19.5343    0.0000 C   0  0
   14.2662  -18.7866    0.0000 O   0  0
   12.9637  -21.0352    0.0000 O   0  0
   14.2619  -21.7882    0.0000 C   0  0
   14.2620  -23.2883    0.0000 C   0  0
   15.5610  -24.0383    0.0000 C   0  0
   16.8600  -23.2883    0.0000 C   0  0
   16.8601  -21.7883    0.0000 C   0  0
   15.5610  -21.0383    0.0000 O   0  0
   18.1583  -21.0353    0.0000 C   0  0
   18.1562  -19.5344    0.0000 O   0  0
   19.4544  -18.7814    0.0000 C   0  0
   19.4545  -17.2814    0.0000 C   0  0
   20.7535  -16.5314    0.0000 C   0  0
   22.0526  -17.2814    0.0000 C   0  0
   22.0526  -18.7814    0.0000 C   0  0
   20.7535  -19.5314    0.0000 O   0  0
   23.3508  -19.5344    0.0000 C   0  0
   23.3487  -21.0344    0.0000 O   0  0
   23.3516  -16.5314    0.0000 O   0  0
   20.7535  -15.0314    0.0000 O   0  0
   18.1555  -16.5313    0.0000 O   0  0
   18.1591  -24.0384    0.0000 O   0  0
   15.5610  -25.5383    0.0000 O   0  0
   12.9629  -24.0383    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 25  1  0
 29 31  1  0
 31 32  1  0
 28 33  1  0
 27 34  1  0
 26 35  1  0
 20 36  1  0
 19 37  1  0
 18 38  1  0
  2 39  1  0
 39 40  2  3
 40 41  1  0
 41 42  2  3
 42 43  1  0
 42 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 47  1  0
 51 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 55  1  0
 59 61  1  0
 61 62  1  0
 58 63  1  0
 57 64  1  0
 56 65  1  0
 50 66  1  0
 49 67  1  0
 48 68  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24001

> <plate>
PLATE 007

> <well>
H4

> <supplier_cmpd_name>
Crocin

> <ctcr_id>
12845

> <supplier_cmpd_id>
T2823

> <smiles>
CC(=CC=CC=C(C)C=CC=C(C)C(=O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)C=CC=C(C)C(=O)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ROCIN,Crocin,"Crocin I",42553-65-1,42553651,"Crocin centn",DB-050152,DB050152,FT-0624099,FT0624099,FT-0626631,FT0626631}

> <pdid>
PD013658

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{3510570}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 23 25  0  0  1  0            999 V2000
   -3.2054    1.9286    0.0000 C   0  0
   -1.7200    1.7200    0.0000 C   0  0  1  0  0  0
   -1.1200    0.3000    0.0000 C   0  0
    0.3628    0.0734    0.0000 O   0  0
   -2.1200   -0.8800    0.0000 O   0  0
   -1.5600   -2.2900    0.0000 C   0  0  2  0  0  0
   -2.4600   -3.5300    0.0000 C   0  0
   -1.5600   -4.7600    0.0000 C   0  0
   -0.1100   -4.2900    0.0000 N   0  0
    1.3400   -4.7800    0.0000 C   0  0
    2.2300   -3.5900    0.0000 C   0  0
    1.3300   -2.3100    0.0000 C   0  0
    1.9900   -0.9400    0.0000 C   0  0
    1.1200    0.3100    0.0000 O   0  0
    1.8100    1.6900    0.0000 C   0  0
    3.3041    1.8227    0.0000 O   0  0
    0.9000    2.9100    0.0000 C   0  0  2  0  0  0
    0.0395    4.1387    0.0000 C   0  0
    2.3993    2.9550    0.0000 O   0  0
   -0.7600    2.9100    0.0000 C   0  0  1  0  0  0
   -0.1544    1.5377    0.0000 C   0  0
   -2.2583    2.9809    0.0000 O   0  0
   -0.1100   -2.7600    0.0000 C   0  0  2  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  2  0
  3  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  6
 17 19  1  0
 17 20  1  0
 20  2  1  0
 20 21  1  6
 20 22  1  0
 23 12  1  1
 23  6  1  0
 23  9  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24002

> <plate>
PLATE 007

> <well>
H5

> <supplier_cmpd_name>
Monocrotaline

> <ctcr_id>
470

> <supplier_cmpd_id>
T2803

> <smiles>
C[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23

> <pd_targets>
{AMPC}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"antitumor agent"}

> <synonyms>
{monocrotaline,315-22-0,315220,Crotaline,Monocrotalin,UNII-73077K8HYV,UNII73077K8HYV,CHEBI:6980,"Retronecine cyclic 2,3-dihydroxy-2,3,4-trimethylglutarate","Retronecine cyclic 2,3dihydroxy2,3,4trimeth
ylglutarate","14,19-Dihydro-12,13-dihydroxy-20-norcrotolanan-11,15-dione","14,19Dihydro12,13dihydroxy20norcrotolanan11,15dione",73077K8HYV,"NSC 28693",NCGC00164256-01,NCGC0016425601,NCI-C564,NCIC564,T
2803,1502252,Monocrotaline,MONOCROTALINE}

> <pdid>
PD001333

> <targets>
{Others}

> <classes>
{antineoplastic,insect sterilant,Others}

> <pubchem_cids>
{9415}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 41 45  0  0  1  0            999 V2000
    2.5975    1.4911    0.0000 C   0  0
    3.8965    0.7410    0.0000 C   0  0  2  0  0  0
    3.8964   -0.7590    0.0000 O   0  0
    5.1955   -1.5091    0.0000 C   0  0  1  0  0  0
    5.1924   -3.0099    0.0000 O   0  0
    3.8915   -3.7585    0.0000 C   0  0  2  0  0  0
    3.8864   -5.2585    0.0000 C   0  0  1  0  0  0
    5.1828   -6.0130    0.0000 O   0  0
    2.5847   -6.0040    0.0000 C   0  0  2  0  0  0
    2.5795   -7.5040    0.0000 O   0  0
    1.2883   -5.2495    0.0000 C   0  0  1  0  0  0
   -0.0125   -5.9981    0.0000 C   0  0
   -0.0156   -7.4981    0.0000 O   0  0
    1.2935   -3.7495    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -6.4971   -0.7525    0.0000 C   0  0
   -7.7950   -1.5046    0.0000 C   0  0
   -7.7926   -3.0046    0.0000 C   0  0
   -9.0904   -3.7567    0.0000 O   0  0
   -6.4923   -3.7525    0.0000 C   0  0
   -5.1945   -3.0005    0.0000 C   0  0
    6.4945   -0.7591    0.0000 C   0  0  2  0  0  0
    7.7935   -1.5091    0.0000 O   0  0
    6.4946    0.7409    0.0000 C   0  0  2  0  0  0
    7.7936    1.4909    0.0000 O   0  0
    5.1956    1.4910    0.0000 C   0  0  1  0  0  0
    5.1956    2.9910    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  6
  6  5  1  6
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  1  1
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15  6  1  0
 15 16  1  1
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  1  0
 27 21  1  0
 27 28  2  0
 28 17  1  0
 25 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 35 29  1  0
  4 36  1  0
 36 37  1  1
 36 38  1  0
 38 39  1  1
 38 40  1  0
 40  2  1  0
 40 41  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24003

> <plate>
PLATE 007

> <well>
H6

> <supplier_cmpd_name>
Rhoifolin

> <ctcr_id>
6363

> <supplier_cmpd_id>
T2755

> <smiles>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc3cc(O)c4C(=O)C=C(Oc4c3)c5ccc(O)cc5)[C@H](O)[C@H](O)[C@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Rhoifolin,17306-46-6,17306466,Rhoifoloside,"Apigenin 7-O-neohesperidoside","Apigenin 7Oneohesperidoside",Apigenin-7-O-rhamnoglucoside,Apigenin7Orhamnoglucoside,UNII-K86F9AKS2A,UNIIK86F9AKS2A,Apigenin
-7-O-neohesperidoside,Apigenin7Oneohesperidoside,K86F9AKS2A,CHEBI:31227,MFCD00016773,"EINECS 241-335-4","EINECS 2413354","NSC 649413",Spectrum_001547,Spectrum001547,Spectrum-001547,"Spectrum 001547",S
pecPlus_000505,SpecPlus000505,SpecPlus-000505,"SpecPlus 000505",Spec,T2755,1504075,RHOIFOLIN}

> <pdid>
PD000752

> <targets>
{Autophagy,GLUT,Insulin Receptor,NF-ºB,p38 MAPK}

> <classes>
{Autophagy,MAPK/ERK Pathway,Membrane Transporter/Ion Channel,NF-ºB,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{5282150}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 16 17  0  0  1  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.3114   -2.9665    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -3.8794   -1.4442    0.0000 C   0  0
   -4.8817   -2.5602    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 11  5  1  0
 11 12  1  1
 12 13  1  0
 13 14  2  3
 10 14  1  1
 14 15  1  0
 15 16  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24004

> <plate>
PLATE 007

> <well>
H7

> <supplier_cmpd_name>
Genipin

> <ctcr_id>
7216

> <supplier_cmpd_id>
T2210

> <smiles>
COC(=O)C1=CO[C@@H](O)[C@H]2[C@@H]1CC=C2CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"choleretic agent"}

> <synonyms>
{Genipin,6902-77-8,6902778,UNII-A3V2NE52YG,UNIIA3V2NE52YG,A3V2NE52YG,ST080860,CHEBI:5298,C09780,MFCD00888600,AC1L9CSN,SureCN34249,SCHEMBL34249,MLS006010198,CHEMBL459016,AOB5626,DTXSID30894999,HMS3261H
13,EBD47596,EX-A4263,EXA4263,ZINC1681500,Tox21_500516,Tox21500516,Tox21-500516,"Tox21 500516",AM1140,">=98 (HP",T2210,S2412}

> <pdid>
PD012363

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{442424}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 16 18  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.0972    0.1560    0.0000 C   0  0
   -5.9786   -1.0577    0.0000 C   0  0
   -5.7073    1.5264    0.0000 N   0  0
   -4.8257    2.7399    0.0000 C   0  0
   -3.3339    2.5831    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  6  1  0
 15  9  1  0
  7 16  2  0
 16  3  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24005

> <plate>
PLATE 007

> <well>
H8

> <supplier_cmpd_name>
Harmine hydrochloride

> <ctcr_id>
1401

> <supplier_cmpd_id>
T2811

> <smiles>
COc1ccc2c([nH]c3c(C)nccc23)c1

> <pd_targets>
{HTR2C,HTR6,ADRA2A,ALDH1A1,HPGD,CYP1A2,CLK1,DYRK1A,CCNT1,CDK9,NISCH,DYRK2,DYRK3,ACHE,DYRK4,CSNK1D,KDM4E,CCNA1,CCNA2,CDK2,MAOA,HSD17B10,CYP2D6,ADRA2B,ADRA2C,DYRK1B,HTR2A,HASPIN,RORC,CYP3A4,CSNK1E,PIM3,
SLC6A2,CDK5,CDK5R1,GSK3-BETA,GSK3A,CLK4,KLK7,CCNB1,CCNB2,CCNB3,CDK1,HTR7,CLK2,HIF1A,ABCG2}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Other cytosolic protein","Epigenetic regulator","Transcription factor",Transporter,"Family A G protein-coupled receptor",Oxidoreductase,"Cytochrome P450",Kinase,Hydrolase,
Eraser,"Nuclear receptor","Electrochemical transporter",Protease,"Primary active transporter","Small molecule receptor (family A GPCR)","Cytochrome P450 family 1","Protein Kinase","Lysine demethylase"
,"Cytochrome P450 family 2","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","SLC superfamily of solute carriers","Serine protease","Cysteine protease","ATP-binding cassette","Monoami
ne receptor","Cytochrome P450 family 1A","CMGC protein kinase group","CK1 protein kinase group","Jumonji domain-containing","Cytochrome P450 family 2D","Other protein kinase group","Nuclear hormone re
ceptor subfamily 1 group F","Cytochrome P450 family 3A","CAMK protein kinase group","SLC06 neurotransmitter transporter family","Serine protease PA clan","Cysteine protease CA clan","ABCG subfamily","
Serotonin receptor","Adrenergic receptor","Cytochrome P450 1A1","CMGC protein kinase CLK family","CMGC protein kinase DYRK family","CMGC protein kinase CDK family","CK1 protein kinase CK1 family","Cyt
ochrome P450 2D6","Other protein kinase Haspin family","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","CAMK protein kinase PIM family","CMGC protein kinase GSK family","
Serine protease S1A subfamily","Cysteine protease C1A family","CMGC protein kinase Dyrk1 subfamily","CMGC protein kinase CDK9 subfamily","CMGC protein kinase Dyrk2 subfamily","CMGC protein kinase CDC2
 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"G protein-coupled receptors","Eicosanoid turnover","Cytochrome P450","Kinases (EC 2.7.x.x)","Acetylcholine turnover","Chromatin modifying enzymes","Catecholamine turno
ver","Catalytic receptors","Nuclear hormone receptors","SLC superfamily of solute carriers","Peptidases and proteinases","ATP-binding cassette transporter family","5-Hydroxytryptamine receptors",Adren
oceptors,"Prostaglandin synthases","CYP1 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CK1: Casein kinase 1","1.14.11.- Histone demethylases","CYP2 family: drug metabolising subset","Recept
or kinases","1F. Retinoic acid-related orphans","CYP3 family","CAMK: Calcium/calmodulin-dependent protein kinases","SLC6 neurotransmitter transporter family","PA: Serine (S) Peptidases","ABCG subfamil
y","CLK family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Casein kinase 1 (CK1) family","Other protein kinases","PIM family","Monoamine transporter subfamily","S1
: Chymotrypsin","Dyrk1 subfamily","Dyrk2 subfamily","Haspin family"}

> <pathway_reactome>
{"Signal Transduction",Disease,Metabolism,"Cell Cycle","Gene expression (Transcription)","Extracellular matrix organization","Cellular responses to external stimuli","Signaling by GPCR","Infectious di
sease","Biological oxidations","Metabolism of lipids",Mitotic,"RNA Polymerase II Transcription","Metabolism of amino acids and derivatives","Disorders of transmembrane transporters","Degradation of th
e extracellular matrix","Cellular responses to stress","Abacavir transport and metabolism","GPCR ligand binding","Leishmania infection","Phase I - Functionalization of compounds","Biosynthesis of spec
ialized proresolving mediators (SPMs)","Mitotic G1 phase and G1/S transition","Generic Transcription Pathway","Phospholipid metabolism","Mitotic G2-G2/M phases","Branched-chain amino acid catabolism",
"SLC transporter disorders","Cellular response to hypoxia","Abacavir transmembrane transport","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","Ethanol oxidation","Bios
ynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","G0 and Early G1","Transcriptional Regulation by TP53","Glycerophospholipid biosynthesis","G2/M Transition","Amine Oxidase 
reactions","Transcriptional regulation by RUNX3","Defective SLC6A2 causes orthostatic intolerance (OI)","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Amine ligand-binding
 receptors","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of D-series resolvins",Xenobiotics,"Regulation of TP53 Activity","Synthesis of PC","Centrosome maturation
","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of maresins","Serotonin receptors","ADORA2B mediated ant
i-inflammatory cytokines production",Adrenoceptors,"Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Regulation of TP53 Activity through Phosphorylation","Loss of proteins required f
or interphase microtubule organization from the centrosome","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","Loss of Nlp from mitotic centrosomes"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HARMINE,442-51-3,442513,"7-Methoxy-1-methyl-9H-pyrido(3,4-b)indole","7Methoxy1methyl9Hpyrido(3,4b)indole",Banisterine,Telepathine,Leucoharmine,Yageine,Yajeine,Harmin,"9H-Pyrido(3,4-b)indole, 7-methox
y-1-methyl-","9HPyrido(3,4b)indole, 7methoxy1methyl",7-Methoxy-1-methyl-9H-beta-carboline,7Methoxy1methyl9Hbetacarboline,Banisterin,Telepathin,Yagein,1-Methyl-7-met,1Methyl7met,T1711,T2811,1500867,Har
mine,"Harmine hydrochloride"}

> <pdid>
PD001545

> <targets>
{DYRK1A,MAO,"5-HT Receptor",DYRK}

> <classes>
{CNS stimulant,antiparkinsonian,GPCR/G Protein,Neuronal Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{5280953}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 39 43  0  0  0  0            999 V2000
    6.4220    0.5904    0.0000 C   0  0
    5.8499   -0.7962    0.0000 O   0  0
    4.3623   -0.9951    0.0000 C   0  0
    3.4492    0.1949    0.0000 C   0  0
    1.9598    0.0000    0.0000 C   0  0
    1.3858    1.3858    0.0000 C   0  0
    2.4516    2.4474    0.0000 O   0  0
    3.9008    2.0569    0.0000 C   0  0
    4.2865    0.6074    0.0000 O   0  0
    4.9642    3.1160    0.0000 C   0  0
    6.4131    2.7279    0.0000 C   0  0
    7.4738    3.7885    0.0000 C   0  0
    7.0855    5.2374    0.0000 C   0  0
    5.6366    5.6256    0.0000 C   0  0
    4.5760    4.5650    0.0000 C   0  0
    0.0000    1.9598    0.0000 C   0  0
    1.3246    2.6636    0.0000 C   0  0
   -1.3246    2.6637    0.0000 O   0  0
   -1.3858    1.3858    0.0000 C   0  0
   -2.4465    2.4465    0.0000 C   0  0
   -1.9598    0.0000    0.0000 C   0  0
   -1.3858   -1.3858    0.0000 C   0  0
   -2.5768   -2.3012    0.0000 C   0  0
   -2.3810   -3.7883    0.0000 C   0  0
   -3.3548   -4.9282    0.0000 O   0  0
   -2.5710   -6.2071    0.0000 C   0  0
   -1.1125   -5.8569    0.0000 O   0  0
   -0.9951   -4.3623    0.0000 C   0  0
    0.1949   -3.4492    0.0000 C   0  0
    1.3027   -4.4617    0.0000 O   0  0
    0.9809   -5.9268    0.0000 C   0  0
    0.0000   -1.9598    0.0000 C   0  0
    1.3858   -1.3858    0.0000 C   0  0
    2.3011   -2.5768    0.0000 C   0  0
    1.7307   -3.9650    0.0000 O   0  0
    2.6465   -5.1530    0.0000 C   0  0
    3.7883   -2.3810    0.0000 C   0  0
    4.7044   -3.5698    0.0000 O   0  0
    6.1913   -3.3719    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  6 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 24  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  2  0
 32 22  1  0
 32 33  1  0
 33  5  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  2  0
 37  3  1  0
 37 38  1  0
 38 39  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24006

> <plate>
PLATE 007

> <well>
H9

> <supplier_cmpd_name>
Schisantherin A

> <ctcr_id>
6373

> <supplier_cmpd_id>
T2913

> <smiles>
COc1cc2C(OC(=O)c3ccccc3)C(C)(O)C(C)Cc4cc5OCOc5c(OC)c4c2c(OC)c1OC

> <pd_targets>
{CYP3A4}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450","Cytochrome P450 family 3","Cytochrome P450 family 3A","Cytochrome P450 3A4"}

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

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

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Schizantherin A","SCHISANTERIN A",NSC330516,"Schisantherin A,(S)",CHEMBL1704343,HMS3885I10,"Schisantherin A, >=98 (HPLC)",s3880,CCG-208608,CCG208608,NSC-330516,NCGC00163664-01,NCGC0016366401,"Gomisi
n, 98, from Schisandra chinensis",LS-15282,LS15282,NCI60_002892,NCI60002892,NCI60-002892,"NCI60 002892",FT-0686703,FT0686703,F,T2913,"NSC 330516","Schisantherin A"}

> <pdid>
PD011542

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{332607}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 30 33  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
    2.5987    1.5004    0.0000 C   0  0
    2.6012    3.0005    0.0000 C   0  0
    3.9014    3.7484    0.0000 C   0  0
    5.1993    2.9963    0.0000 C   0  0
    5.1969    1.4963    0.0000 C   0  0
    3.8967    0.7484    0.0000 C   0  0
    6.5018    3.7420    0.0000 O   0  0
    7.7992    2.9877    0.0000 C   0  0  1  0  0  0
    9.1021    3.7311    0.0000 C   0  0  1  0  0  0
   10.3974    2.9745    0.0000 C   0  0  2  0  0  0
   10.3898    1.4746    0.0000 C   0  0  1  0  0  0
    9.0870    0.7311    0.0000 C   0  0  2  0  0  0
    7.7917    1.4877    0.0000 O   0  0
    9.0825   -0.7697    0.0000 C   0  0
   10.3788   -1.5244    0.0000 O   0  0
   11.6850    0.7180    0.0000 O   0  0
   11.7002    3.7180    0.0000 O   0  0
    9.1097    5.2311    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  6  7  2  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  4  1  0
 10 12  1  0
  2 13  1  6
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 20 19  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 24 26  1  1
 26 27  1  0
 23 28  1  6
 22 29  1  1
 21 30  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24007

> <plate>
PLATE 007

> <well>
H10

> <supplier_cmpd_name>
Liquiritin

> <ctcr_id>
13279

> <supplier_cmpd_id>
T2899

> <smiles>
C1[C@H](Oc2c(C1=O)ccc(c2)O)c1ccc(cc1)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

> <pd_targets>
{NA,P4HB}

> <pathway_gtopdb>
{Enzyme,Hydrolase,Isomerase}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Immune System","Cytokine Signaling in Immune system","Signaling by Interleukins","Interleukin-12 family signaling","Interleukin-12 signaling"}

> <broad_targets>
{}

> <broad_moa>
{antioxidant}

> <synonyms>
{Liquiritin,Liquiritoside,551-15-5,551155,"7-Hydroxyflavanone 4'-O-glucoside","7Hydroxyflavanone 4'Oglucoside",Likviritin,UNII-T0O79T74CD,UNIIT0O79T74CD,CHEBI:80845,T0O79T74CD,"4',7-Dihydroxyflavanone
 4'-(beta-D-glucopyranoside)","4',7Dihydroxyflavanone 4'(betaDglucopyranoside)",4'-O-beta-D-glucopyranosyl-7-hydroxyflavan-4-one,4'ObetaDglucopyranosyl7hydroxyflavan4one,Likviriton,4',7-Dihy,7Dihy,T28
99}

> <pdid>
PD056314

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{503737}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 92102  0  0  1  0            999 V2000
   -7.6500    0.4600    0.0000 O   0  0
   -5.9900    1.4700    0.0000 C   0  0  2  0  0  0
   -4.6200    0.6800    0.0000 C   0  0  2  0  0  0
   -3.2200    1.4700    0.0000 C   0  0  1  0  0  0
   -3.2200    3.1000    0.0000 C   0  0  1  0  0  0
   -1.8100    3.8800    0.0000 C   0  0  2  0  0  0
   -0.4100    3.1000    0.0000 C   0  0  2  0  0  0
    0.9800    3.9400    0.0000 C   0  0  1  0  0  0
    0.9800    5.5400    0.0000 C   0  0
   -0.4400    6.3500    0.0000 C   0  0
   -1.8100    5.5100    0.0000 C   0  0
    2.3500    6.3500    0.0000 C   0  0  1  0  0  0
    3.7800    5.5400    0.0000 C   0  0  2  0  0  0
    3.7800    3.9100    0.0000 C   0  0
    2.3500    3.1200    0.0000 C   0  0
    6.3900    5.5700    0.0000 C   0  0
    6.7562    7.0246    0.0000 O   0  0
    9.2500    3.9900    0.0000 O   0  0
    9.2500    1.4400    0.0000 C   0  0  2  0  0  0
    8.3300    2.6400    0.0000 O   0  0
    6.7900    2.6400    0.0000 C   0  0
    6.1200    1.3600    0.0000 C   0  0  2  0  0  0
    4.6250    1.2371    0.0000 O   0  0
    7.0100    0.1800    0.0000 C   0  0  2  0  0  0
    6.3410   -1.1625    0.0000 O   0  0
    8.5900    0.1800    0.0000 C   0  0  1  0  0  0
    9.2500   -1.7200    0.0000 O   0  0
    8.5200   -3.5200    0.0000 C   0  0  2  0  0  0
    7.5900   -4.6900    0.0000 O   0  0
    5.9400   -4.6900    0.0000 C   0  0  2  0  0  0
    5.0500   -3.5200    0.0000 C   0  0  2  0  0  0
    5.0500   -2.2500    0.0000 O   0  0
    3.5300   -1.1200    0.0000 C   0  0
    3.6616    0.3742    0.0000 O   0  0
    1.7900   -1.9900    0.0000 C   0  0
    0.4100   -1.1200    0.0000 C   0  0  1  0  0  0
   -0.8997   -0.3889    0.0000 O   0  0
   -1.0100   -1.9900    0.0000 C   0  0
   -2.3400   -1.2600    0.0000 C   0  0
   -2.2875    0.2391    0.0000 O   0  0
   -3.7500   -1.9100    0.0000 O   0  0
   -3.7500   -3.3700    0.0000 C   0  0  2  0  0  0
   -4.5100   -2.3900    0.0000 C   0  0  2  0  0  0
   -3.8500   -1.0430    0.0000 O   0  0
   -6.1600   -2.3900    0.0000 C   0  0  1  0  0  0
   -6.8250   -1.0455    0.0000 O   0  0
   -7.0000   -3.4900    0.0000 C   0  0  2  0  0  0
   -8.7700   -3.4900    0.0000 O   0  0
   -8.7700   -1.9100    0.0000 C   0  0  1  0  0  0
   -7.6500   -0.8700    0.0000 C   0  0  1  0  0  0
   -8.6300    0.3500    0.0000 O   0  0
  -10.4600    0.3500    0.0000 C   0  0  1  0  0  0
  -11.3600   -0.7500    0.0000 C   0  0  1  0  0  0
  -12.8599   -0.7306    0.0000 O   0  0
  -10.4600   -1.9100    0.0000 C   0  0  2  0  0  0
  -11.1198   -3.2571    0.0000 O   0  0
  -11.2088    1.6516    0.0000 C   0  0
  -10.4597    2.9512    0.0000 O   0  0
   -6.1000   -4.7600    0.0000 O   0  0
   -4.5100   -4.7600    0.0000 C   0  0
    1.7289   -0.4055    0.0000 C   0  0
    5.9700   -2.2700    0.0000 C   0  0  1  0  0  0
    4.8692   -1.2486    0.0000 O   0  0
    5.2023    0.2148    0.0000 C   0  0  2  0  0  0
    6.6363    0.6550    0.0000 O   0  0
    6.9722    2.1169    0.0000 C   0  0
    5.8740    3.1387    0.0000 C   0  0  1  0  0  0
    6.2099    4.6007    0.0000 O   0  0
    4.4401    2.6986    0.0000 C   0  0  2  0  0  0
    3.3419    3.7205    0.0000 O   0  0
    4.1042    1.2367    0.0000 C   0  0  1  0  0  0
    2.6702    0.7967    0.0000 O   0  0
    7.5400   -2.2700    0.0000 C   0  0  1  0  0  0
    8.1964   -0.9213    0.0000 O   0  0
    5.2737   -6.0339    0.0000 C   0  0
    5.1600    6.3500    0.0000 C   0  0
    5.1300    8.0100    0.0000 C   0  0
    3.7500    8.8000    0.0000 C   0  0
    2.3500    7.9500    0.0000 C   0  0
    2.4250    9.5032    0.0000 C   0  0
    5.0564    9.5372    0.0000 C   0  0
    2.2849    4.6797    0.0000 C   0  0
   -0.4100    1.4700    0.0000 C   0  0
   -1.8100    0.6800    0.0000 C   0  0
   -1.7033    2.3401    0.0000 C   0  0
   -4.6200    3.9100    0.0000 C   0  0
   -5.9900    3.1000    0.0000 C   0  0  2  0  0  0
   -7.2929    3.8433    0.0000 O   0  0
   -3.2056    4.5999    0.0000 C   0  0
   -5.9232   -0.0216    0.0000 C   0  0
   -6.0060   -1.5193    0.0000 O   0  0
   -3.3060   -0.0435    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
  6 11  1  1
  9 12  1  0
 13 12  1  1
 13 14  1  0
 14 15  1  0
 15  8  1  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
 19 18  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  1
 24 26  1  0
 26 19  1  0
 26 27  1  6
 28 27  1  6
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  6
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  6
 36 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 42 41  1  1
 42 43  1  0
 43 44  1  1
 43 45  1  0
 45 46  1  6
 45 47  1  0
 47 48  1  1
 49 48  1  6
 49 50  1  0
 50  1  1  1
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  6
 53 55  1  0
 55 49  1  0
 55 56  1  1
 52 57  1  1
 57 58  1  0
 47 59  1  0
 59 60  1  0
 60 42  1  0
 36 61  1  0
 31 62  1  0
 62 63  1  1
 64 63  1  1
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  6
 67 69  1  0
 69 70  1  1
 69 71  1  0
 71 64  1  0
 71 72  1  6
 62 73  1  0
 73 28  1  0
 73 74  1  1
 30 75  1  1
 13 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 12 79  1  6
 78 80  1  0
 78 81  1  0
  8 82  1  6
  7 83  1  0
 83 84  1  0
  4 84  1  1
  7 85  1  1
  5 86  1  0
 86 87  1  0
 87  2  1  0
 87 88  1  1
  5 89  1  1
  3 90  1  0
 90 91  1  0
  3 92  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24008

> <plate>
PLATE 007

> <well>
H11

> <supplier_cmpd_name>
Tubeimoside I

> <ctcr_id>
13103

> <supplier_cmpd_id>
T2715

> <smiles>
O1[C@@H]2[C@]([C@H]3[C@@]([C@@H]4[C@]([C@]5(C(=CC4)[C@H]4[C@](CC5)(C(=O)O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H]([C@H](OC(=O)C[C@@](O)(CC(=O)O[C@@H]6[C@H](O)[C@@H](O)[C@H](O[C@H]7[C@H]1O[C@@H]([
C@@H](O)[C@@H]7O)CO)OC6)C)[C@@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)[C@H]5O)C)CCC(C4)(C)C)C)(CC3)C)(C[C@@H]2O)C)(CO)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Lobatoside H",AKOS015896835,C08987,CHEBI:9771,CHEMBL4436678,MCULE-6758104973,MCULE6758104973,Q27108490,T2715,"Tubeimoside I"}

> <pdid>
PD011929

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5462420}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 43 46  0  0  0  0            999 V2000
    5.1586    3.8834    0.0000 C   0  0
    3.6663    4.0359    0.0000 C   0  0
    2.6659    2.9183    0.0000 C   0  0
    2.9786    1.4530    0.0000 C   0  0
    1.8653    0.4477    0.0000 C   0  0
    1.2938    3.5244    0.0000 C   0  0
    1.4463    5.0166    0.0000 N   0  0
    2.9126    5.3327    0.0000 C   0  0
    3.5187    6.7048    0.0000 O   0  0
   -0.0031    2.7742    0.0000 C   0  0
   -1.3040    3.5228    0.0000 C   0  0
   -2.6532    2.8970    0.0000 N   0  0
   -3.6608    4.0082    0.0000 C   0  0
   -5.1499    3.8433    0.0000 C   0  0
   -5.7536    2.4692    0.0000 C   0  0
   -4.9858    1.1955    0.0000 N   0  0
   -5.9816    0.0737    0.0000 C   0  0
   -5.6569   -1.3889    0.0000 C   0  0
   -4.2256   -1.8406    0.0000 C   0  0
   -3.0423   -0.9397    0.0000 N   0  0
   -1.8196   -1.8086    0.0000 C   0  0
   -0.3979   -1.3302    0.0000 O   0  0
   -2.2681   -3.2400    0.0000 C   0  0
   -3.7680   -3.2557    0.0000 C   0  0
   -4.6442   -4.4732    0.0000 C   0  0
   -1.3773   -4.4447    0.0000 C   0  0
   -1.9750   -5.8204    0.0000 C   0  0
   -7.3562    0.6743    0.0000 C   0  0
   -8.6500   -0.0848    0.0000 C   0  0
   -7.2098    2.1671    0.0000 C   0  0
   -8.3204    3.1727    0.0000 C   0  0
   -8.0052    4.6400    0.0000 C   0  0
   -9.1177    5.6474    0.0000 C   0  0
  -10.5454    5.1874    0.0000 O   0  0
   -8.8027    7.1139    0.0000 O   0  0
   -2.9153    5.3098    0.0000 C   0  0
   -3.5267    6.6777    0.0000 C   0  0
   -2.6470    7.8937    0.0000 C   0  0
   -3.2594    9.2639    0.0000 C   0  0
   -4.7514    9.4181    0.0000 O   0  0
   -2.3802   10.4792    0.0000 O   0  0
   -1.4470    5.0031    0.0000 C   0  0
   -0.3299    6.0041    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  2  1  0
  8  9  2  0
  6 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  3
 24 19  1  0
 24 25  1  0
 23 26  1  0
 26 27  2  0
 17 28  2  0
 28 29  1  0
 28 30  1  0
 30 15  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 13 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 36 42  1  0
 42 11  2  0
 42 43  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24009

> <plate>
PLATE 008

> <well>
A2

> <supplier_cmpd_name>
Bilirubin

> <ctcr_id>
2472

> <supplier_cmpd_id>
T2934

> <smiles>
CC1=C(C=C)/C(NC1=O)=C/c2[nH]c(Cc3[nH]c(\C=C\4NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C

> <pd_targets>
{TDP1,HSD17B10,CASP7,FFP,CASP1,LMNA,KDM4E,ALDH1A1,KMT2A,MEN1,MAPT,ALD,SLCO1B3,SLCO1B1}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Epigenetic regulator","Other cytosolic protein",Transporter,Protease,Hydrolase,Oxidoreductase,Transferase,Eraser,Reader,"Electrochemical transporter","Cysteine proteas
e","Lysine demethylase",Bromodomain,"SLC superfamily of solute carriers","Cysteine protease CA clan","Cysteine protease CD clan","Jumonji domain-containing","SLC21/SLCO family of organic anion transpo
rting polypeptides","Cysteine protease C1A family","Cysteine protease C14 family"}

> <pathway_chembl>
{Enzymes,Transporters,"Peptidases and proteinases","Chromatin modifying enzymes","SLC superfamily of solute carriers","CD: Cysteine (C) Peptidases","1.14.11.- Histone demethylases","SLCO family of org
anic anion transporting polypeptides","C14: Caspase"}

> <pathway_reactome>
{"DNA Repair",Metabolism,"Programmed Cell Death","Gene expression (Transcription)","Cell Cycle","Neuronal System","DNA Double-Strand Break Repair","Metabolism of amino acids and derivatives",Apoptosis
,"RNA Polymerase II Transcription",Mitotic,"Biological oxidations","Transmission across Chemical Synapses","Metabolism of lipids","Nonhomologous End-Joining (NHEJ)","Branched-chain amino acid cataboli
sm","Intrinsic Pathway for Apoptosis","Generic Transcription Pathway","M Phase","Phase I - Functionalization of compounds","Neurotransmitter receptors and postsynaptic signal transmission","Metabolism
 of steroids","Apoptotic factor-mediated response","Transcriptional Regulation by TP53","Mitotic Metaphase and Anaphase","Ethanol oxidation","Activation of NMDA receptors and postsynaptic events","Bil
e acid and bile salt metabolism","Cytochrome c-mediated apoptotic response","TP53 Regulates Transcription of Cell Death Genes","Mitotic Anaphase","Post NMDA receptor activation events","Recycling of b
ile acids and salts","Activation of caspases through apoptosome-mediated cleavage","TP53 Regulates Transcription of Caspase Activators and Caspases","Nuclear Envelope (NE) Reassembly","Activation of A
MPK downstream of NMDARs","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{bilirubin,635-65-4,635654,Hematoidin,Hemetoidin,"Principal bile pigment","Disodium bilirubinate IXalpha",UNII-RFM9X3LJ49,UNIIRFM9X3LJ49,MFCD00005499,"Bilirubin IXalpha","Bilirubin IX-alpha",RFM9X3LJ4
9,CHEBI:16990,"Bilirubin, 99",93891-87-3,93891873,Bilibubin,"Calcium bilirubi",T2934,1500857,Bilirubin,BILIRUBIN}

> <pdid>
PD001551

> <targets>
{Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{5280352}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 59 65  0  0  1  0            999 V2000
    0.2100   -3.2200    0.0000 C   0  0
    0.2075   -4.7200    0.0000 O   0  0
   -1.0600   -2.4900    0.0000 C   0  0  1  0  0  0
   -2.3300   -3.2200    0.0000 C   0  0
   -3.6100   -2.4900    0.0000 C   0  0
   -3.6100   -1.0400    0.0000 C   0  0  2  0  0  0
   -2.3300   -0.3100    0.0000 C   0  0
   -1.0600   -1.0400    0.0000 C   0  0  2  0  0  0
   -2.0200    0.2800    0.0000 C   0  0
   -0.9882    1.3687    0.0000 C   0  0
   -3.4648    0.6831    0.0000 C   0  0
    0.2100   -0.3100    0.0000 C   0  0  2  0  0  0
    1.4900   -1.0400    0.0000 C   0  0  1  0  0  0
    1.4900   -2.4900    0.0000 C   0  0  1  0  0  0
    2.7600   -3.2200    0.0000 C   0  0  2  0  0  0
    4.0400   -2.4900    0.0000 C   0  0
    4.0400   -1.0400    0.0000 C   0  0  2  0  0  0
    2.7600   -0.3100    0.0000 C   0  0  1  0  0  0
    3.4900    0.9500    0.0000 C   0  0
    4.7600    0.2300    0.0000 O   0  0
    3.5223   -1.6037    0.0000 O   0  0
    5.0231   -1.5987    0.0000 C   0  0
    5.7782   -2.8948    0.0000 O   0  0
    5.7684   -0.2970    0.0000 C   0  0
    2.7575   -4.7200    0.0000 O   0  0
    1.4875   -3.9900    0.0000 C   0  0
    0.7159    1.1034    0.0000 O   0  0
   -0.2543    2.2485    0.0000 C   0  0
   -1.7302    1.9805    0.0000 O   0  0
    0.2514    3.6616    0.0000 C   0  0
   -0.7166    4.8075    0.0000 C   0  0
   -0.2083    6.2187    0.0000 C   0  0
    1.2680    6.4842    0.0000 C   0  0
    2.2361    5.3383    0.0000 C   0  0
    1.7278    3.9271    0.0000 C   0  0
   -1.0600    0.4600    0.0000 O   0  0
   -4.9128   -0.2943    0.0000 O   0  0
   -6.2102   -1.0489    0.0000 C   0  0
   -6.2049   -2.5488    0.0000 O   0  0
   -7.5128   -0.3034    0.0000 C   0  0  1  0  0  0
   -8.8101   -1.0580    0.0000 C   0  0  1  0  0  0
  -10.1128   -0.3126    0.0000 N   0  0
  -11.4101   -1.0671    0.0000 C   0  0
  -11.4048   -2.5671    0.0000 O   0  0
  -12.7127   -0.3217    0.0000 C   0  0
  -14.0105   -1.0740    0.0000 C   0  0
  -15.3109   -0.3263    0.0000 C   0  0
  -15.3136    1.1737    0.0000 C   0  0
  -14.0159    1.9260    0.0000 C   0  0
  -12.7155    1.1784    0.0000 C   0  0
   -8.8049   -2.5587    0.0000 C   0  0
  -10.1002   -3.3152    0.0000 C   0  0
  -10.0929   -4.8152    0.0000 C   0  0
   -8.7903   -5.5588    0.0000 C   0  0
   -7.4949   -4.8025    0.0000 C   0  0
   -7.5022   -3.3025    0.0000 C   0  0
   -7.5181    1.1966    0.0000 O   0  0
   -4.9070   -3.2434    0.0000 C   0  0
   -1.0600   -0.9900    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  9 10  1  0
  9 11  1  0
  8 12  1  0
 13 12  1  6
 13 14  1  0
 14  1  1  0
 14 15  1  0
 15 16  1  0
 17 16  1  6
 17 18  1  0
 18 13  1  0
 18 19  1  0
 19 20  1  0
 20 17  1  0
 18 21  1  1
 21 22  1  0
 22 23  2  0
 22 24  1  0
 15 25  1  6
 14 26  1  6
 12 27  1  1
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
  8 36  1  1
  6 37  1  1
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  6
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 45  1  0
 41 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 56 51  1  0
 40 57  1  1
  5 58  1  0
  3 59  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24010

> <plate>
PLATE 008

> <well>
A3

> <supplier_cmpd_name>
Deacetyltaxol

> <ctcr_id>
13715

> <supplier_cmpd_id>
T5165

> <smiles>
C1(=O)[C@@H](C2=C([C@H](C[C@](C2(C)C)([C@H]([C@H]2[C@]1([C@H](C[C@@H]1[C@]2(CO1)OC(=O)C)O)C)OC(=O)c1ccccc1)O)OC(=O)[C@@H]([C@@H](NC(=O)c1ccccc1)c1ccccc1)O)C)O

> <pd_targets>
{RORC,FTL,FFP}

> <pathway_gtopdb>
{"Transcription factor","Unclassified protein",Enzyme,"Nuclear receptor",Transferase,"Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor sub
family 1 group F member 3"}

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

> <pathway_reactome>
{"Gene expression (Transcription)","Vesicle-mediated transport","RNA Polymerase II Transcription","Membrane Trafficking","Generic Transcription Pathway","trans-Golgi Network Vesicle Budding","Transcri
ptional regulation by RUNX3","Golgi Associated Vesicle Biogenesis","RUNX3 Regulates Immune Response and Cell Migration"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{10-Deacetyltaxol,10Deacetyltaxol,DEACETYLTAXOL,78432-77-6,78432776,10-Deacetylpaclitaxel,10Deacetylpaclitaxel,10-deacetyl-paclitaxel,10deacetylpaclitaxel,"10-Desacetyl Paclitaxel","10Desacetyl Paclit
axel",UNII-B77R96LJLK,UNIIB77R96LJLK,B77R96LJLK,10-Deacetyl-7-epitaxol,10Deacetyl7epitaxol,"10-deacetyl taxol","10deacetyl taxol",7-EPI-10-DEACETYL-TAXOL,7EPI10DEACETYLTAXOL,C45H49NO13,"10-Deacetyl Pa
clitaxel","10Deacetyl Paclitaxel",T5165,Deacetyltaxol}

> <pdid>
PD054526

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{155831}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 17 15  0  0  1  0            999 V2000
    0.0007    0.0004    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0  1  0  0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0  1  0  0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0  2  0  0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.5000    0.7500    0.0000 C   0  0  1  0  0  0
    6.5000    2.2500    0.0000 N   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0992    0.7496    0.0000 O   0  0
   11.6006   -0.3746    0.0000 O   0  0
   12.8999    0.3750    0.0000 S   0  0
   14.1992   -0.3746    0.0000 O   0  0
   12.8999    1.8750    0.0000 O   0  0
   12.8999   -1.1250    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  2  0
 13 14  2  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24011

> <plate>
PLATE 008

> <well>
A4

> <supplier_cmpd_name>
Glucosamine sulfate

> <ctcr_id>
13716

> <supplier_cmpd_id>
T2792

> <smiles>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](N)C=O.O=S(=O)(O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"D-GLUCOSAMINE SULFATE","DGLUCOSAMINE SULFATE",29031-19-4,29031194,"(2R,3R,4S,5R)-2-Amino-3,4,5,6-tetrahydroxyhexanal sulfate","(2R,3R,4S,5R)2Amino3,4,5,6tetrahydroxyhexanal sulfate",33508-19-9,33508
199,"2-Amino-2-deoxy-D-glucose sulfate (salt)","2Amino2deoxyDglucose sulfate (salt)",Gevolox,Arthro,Glucosaminsulfat,Dona,"Sulfato de glucosamina",MFCD00135940,"EINECS 2",T2792,"Glucosamine sulfate"}

> <pdid>

> <targets>
{MMP-3}

> <classes>
{Proteases/Proteasome}

> <pubchem_cids>
{115046}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 32 35  0  0  1  0            999 V2000
   -0.0133   -5.9950    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    1.2935   -3.7495    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    5.1945    3.0046    0.0000 C   0  0
    6.4923    3.7567    0.0000 O   0  0
    3.8943    3.7525    0.0000 C   0  0
    3.8919    5.2525    0.0000 O   0  0
    2.5964    3.0004    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0  2  0  0  0
    5.1932   -3.0130    0.0000 O   0  0
    3.8864   -5.2585    0.0000 C   0  0  2  0  0  0
    5.1828   -6.0130    0.0000 O   0  0
    2.5847   -6.0040    0.0000 C   0  0  1  0  0  0
    2.5796   -7.5040    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  1
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16  9  1  0
 16 17  1  0
 17  6  1  0
 17 18  2  0
  7 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 26 19  1  0
  4 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  1  6
 29 31  1  0
 31  2  1  0
 31 32  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24012

> <plate>
PLATE 008

> <well>
A5

> <supplier_cmpd_name>
Quercitrin

> <ctcr_id>
3204

> <supplier_cmpd_id>
T2871

> <smiles>
CC1O[C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)[C@H](O)[C@H](O)[C@H]1O

> <pd_targets>
{PTPN1,PPO2,AKR1B1,L3MBTL1,AKR1C21,PIM2,XDH,P4HB}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Unclassified protein",Phosphatase,Oxidoreductase,Reader,Kinase,Isomerase,"Protein Phosphatase","Methyl-lysine/arginine binding protein","Protein Kinase","Tyrosine prote
in phosphatase","MBT domain","CAMK protein kinase group","CAMK protein kinase PIM family"}

> <pathway_chembl>
{Enzymes,Phosphatases,"1.-.-.- Oxidoreductases","Kinases (EC 2.7.x.x)","Protein tyrosine phosphatases non-receptor type (PTPN)","CAMK: Calcium/calmodulin-dependent protein kinases","PIM family"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"Immune System","RNA Polymerase II Transcription","Metabolism of lipids","Metabolism of nucleotides","Cytokine Signaling in Immune system","Generic Transc
ription Pathway","Metabolism of steroids","Nucleobase catabolism","Signaling by Interleukins","Transcriptional Regulation by MECP2","Metabolism of steroid hormones","Transcriptional Regulation by TP53
","Purine catabolism","Interleukin-12 family signaling","MECP2 regulates neuronal receptors and channels","Pregnenolone biosynthesis","Regulation of TP53 Activity","Interleukin-12 signaling","Regulati
on of TP53 Activity through Methylation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Spectrum_000251,Spectrum000251,Spectrum-000251,"Spectrum 000251",Spectrum2_000329,Spectrum2000329,Spectrum2-000329,"Spectrum2 000329",Spectrum3_000163,Spectrum3000163,Spectrum3-000163,"Spectrum3 0001
63",Spectrum4_000587,Spectrum4000587,Spectrum4-000587,"Spectrum4 000587",Spectrum5_001595,Spectrum5001595,Spectrum5-001595,"Spectrum5 001595",BSPBio_001625,BSPBio001625,BSPBio-001625,"BSPBio 001625",K
BioGR_001054,KBioGR001054,KBioGR-001054,"KBioGR 001054",KBioSS_000731,KBioSS000731,KBioSS-000731,"KBioSS 000731",SPECTRUM1500752,SPBio_000337,SPBio000337,SPBio-000337,"SPBio 000337",KBio2_000731,KBio2
000731,KBio2-000731,"KBio2 000731",KBio2_003299,KBio2003299,KBio2-003299,"KBio2 003299",KBio2_005867,KBio2005867,KBio2-005867,"KBio2 005867",KBio3_001125,KBio3001125,KBio3-001125,"KBio3 001125",CHEBI:
110203,CCG-38604,CCG38604,SDCCGMLS-00665,SDCCGMLS00665,T2871,1500752,Quercitrin,QUERCITRIN}

> <pdid>
PD001600

> <targets>
{}

> <classes>
{antihemmorrhagic}

> <pubchem_cids>
{6710619}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 15 14  0  0  1  0            999 V2000
   -4.5628   -2.3141    0.0000 C   0  0
   -3.8642   -1.1134    0.0000 C   0  0
   -2.4451   -0.7641    0.0000 C   0  0  2  0  0  0
   -1.2226   -1.1134    0.0000 C   0  0
   -1.8993   -2.3141    0.0000 C   0  0
   -3.2310   -1.9430    0.0000 C   0  0  1  0  0  0
   -3.2310    0.3930    0.0000 O   0  0
   -4.7899    0.0728    0.0000 C   0  0
   -6.2754   -0.1347    0.0000 O   0  0
   -4.2272    1.4632    0.0000 O   0  5
   -5.7445   -3.2223    0.0000 C   0  0
   -7.1311   -2.6502    0.0000 O   0  0
   -5.5470   -4.7092    0.0000 O   0  5
    3.7774   -1.6230    0.0000 Na  0  3
    1.2774   -1.6230    0.0000 Na  0  3
  1  2  1  0
  2  3  1  0
  3  4  1  1
  4  5  1  0
  6  5  1  6
  6  1  1  0
  6  7  1  0
  7  3  1  0
  2  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
 11 12  2  0
 11 13  1  0
M  CHG  4  10  -1  13  -1  14   1  15   1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24013

> <plate>
PLATE 008

> <well>
A6

> <supplier_cmpd_name>
Sodium Demethylcantharidate

> <ctcr_id>
12933

> <supplier_cmpd_id>
T2736

> <smiles>
C1(C([C@@H]2CC[C@H]1O2)C(=O)[O-])C(=O)[O-].[Na+].[Na+]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Endothal-sodium,Endothalsodium,T2736,"Sodium Demethylcantharidate"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{118856668}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 55 62  0  0  1  0            999 V2000
   -3.8097    4.8584    0.0000 C   0  0  1  0  0  0
   -5.1182    4.1249    0.0000 C   0  0  1  0  0  0
   -6.4076    4.8912    0.0000 C   0  0  2  0  0  0
   -6.3887    6.3911    0.0000 C   0  0  1  0  0  0
   -5.0803    7.1246    0.0000 C   0  0  2  0  0  0
   -3.7908    6.3583    0.0000 O   0  0
   -5.0644    8.6254    0.0000 C   0  0
   -6.3549    9.3899    0.0000 O   0  0
   -7.6781    7.1575    0.0000 O   0  0
   -7.7161    4.1577    0.0000 O   0  0
   -5.1309    3.1249    0.0000 O   0  0
   -2.5211    4.0890    0.0000 O   0  0
   -2.5421    2.5883    0.0000 C   0  0  2  0  0  0
   -1.2553    1.8175    0.0000 C   0  0  2  0  0  0
   -1.2794    0.3176    0.0000 C   0  0  1  0  0  0
   -2.5904   -0.4113    0.0000 O   0  0
   -3.8772    0.3595    0.0000 C   0  0  1  0  0  0
   -3.8531    1.8593    0.0000 C   0  0  2  0  0  0
   -4.7109    2.3731    0.0000 O   0  0
   -5.1882   -0.3695    0.0000 C   0  0
    0.0095   -0.4512    0.0000 O   0  0
    1.3200    0.2800    0.0000 C   0  0  1  0  0  0
    1.3200    1.7700    0.0000 C   0  0
    2.6600    2.5600    0.0000 C   0  0
    4.0000    1.7900    0.0000 C   0  0  1  0  0  0
    4.0000    0.2500    0.0000 C   0  0  2  0  0  0
    2.6600   -0.5000    0.0000 C   0  0  1  0  0  0
    3.9712   -1.2285    0.0000 C   0  0
    1.3541   -1.1967    0.0000 C   0  0
    0.4922   -0.6898    0.0000 O   0  0
    5.3400   -0.5000    0.0000 C   0  0
    6.6800    0.2800    0.0000 C   0  0
    6.6800    1.7700    0.0000 C   0  0  1  0  0  0
    8.0200    2.5400    0.0000 C   0  0  2  0  0  0
    9.3600    1.7500    0.0000 C   0  0
   10.6800    2.5000    0.0000 C   0  0  1  0  0  0
   10.6800    4.0800    0.0000 C   0  0  1  0  0  0
   12.0200    4.8600    0.0000 C   0  0
   12.0200    6.3900    0.0000 C   0  0
   10.6800    7.1500    0.0000 C   0  0
    9.3600    6.3900    0.0000 C   0  0
    9.3600    4.8300    0.0000 C   0  0  1  0  0  0
    8.0200    4.0900    0.0000 C   0  0  1  0  0  0
    6.6800    4.8600    0.0000 C   0  0
    5.3400    4.0900    0.0000 C   0  0
    5.3400    2.5600    0.0000 C   0  0  2  0  0  0
    9.5200    3.6900    0.0000 O   0  0
   12.1700    3.6900    0.0000 C   0  0
    9.3610    7.8644    0.0000 C   0  0
   11.9942    7.8730    0.0000 C   0  0
   11.9764    1.7455    0.0000 O   0  0
    8.0144    1.5400    0.0000 C   0  0
    7.5455    1.2691    0.0000 C   0  0
    4.0000    3.2900    0.0000 C   0  0
    0.0556    2.5465    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  1
  7  8  1  0
  4  9  1  6
  3 10  1  1
  2 11  1  6
  1 12  1  1
 13 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 18 19  1  6
 17 20  1  6
 15 21  1  6
 22 21  1  1
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 27 28  1  1
 27 29  1  0
 29 30  1  0
 26 31  1  1
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  6
 38 39  1  0
 39 40  1  0
 40 41  1  0
 42 41  1  6
 42 37  1  0
 42 43  1  0
 43 34  1  0
 43 44  1  0
 44 45  2  3
 46 45  1  1
 46 25  1  0
 46 33  1  0
 43 47  1  1
 47 48  1  0
 48 37  1  0
 40 49  1  0
 40 50  1  0
 36 51  1  1
 34 52  1  6
 33 53  1  1
 25 54  1  1
 14 55  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24014

> <plate>
PLATE 008

> <well>
A7

> <supplier_cmpd_name>
Saikosaponin A

> <ctcr_id>
11162

> <supplier_cmpd_id>
T2768

> <smiles>
[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@@H]1O)C)O[C@H]1CC[C@]2([C@H]([C@]1(C)CO)CC[C@]1([C@@]3(C[C@@H]([C@@]45CCC(C[C@H]4[C@]3(C=C[C@H]21)OC5)(C)C)O)C)C)C)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Saikosaponin A",20736-09-8,20736098,UNII-09O6CAG7JV,UNII09O6CAG7JV,09O6CAG7JV,CHEBI:8996,SCHEMBL179964,CHEMBL3542194,DTXSID00942951,HMS3886G06,HY-N0246,HYN0246,s5466,AKOS015896720,"saikosaponin a fr
om bupleurum falcatnum",ZINC245205019,CCG-270464,CCG270464,CS-0008277,CS0008277,N1885,C08975,Q,T3913,T2768,"Saikosaponin D"}

> <pdid>
PD056216

> <targets>
{NF-¦ÊB,Bacterial,Estrogen Receptor/ERR,NF-ºB,STAT}

> <classes>
{NF-¦ªb,Anti-infection,JAK/STAT Signaling,NF-ºB,Others,Stem Cell/Wnt}

> <pubchem_cids>
{167928}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 35 39  0  0  1  0            999 V2000
   11.7568   -2.4346    0.0000 C   0  0
   11.2935   -3.8612    0.0000 C   0  0
    9.8263   -4.1733    0.0000 C   0  0
    8.8224   -3.0588    0.0000 C   0  0
    9.2858   -1.6321    0.0000 C   0  0
   10.7529   -1.3200    0.0000 C   0  0
    7.3538   -3.3681    0.0000 C   0  0
    6.3509   -2.2515    0.0000 C   0  0
    4.8823   -2.5608    0.0000 C   0  0
    4.4165   -3.9867    0.0000 O   0  0
    3.8794   -1.4442    0.0000 O   0  0
    2.4133   -1.7530    0.0000 C   0  0  1  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.3114   -2.9665    0.0000 C   0  0  2  0  0  0
    1.8032   -3.1233    0.0000 C   0  0  1  0  0  0
    0.8110   -4.3173    0.0000 O   0  0
    0.9095   -1.5834    0.0000 C   0  0
    0.0034   -0.3879    0.0000 O   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 C   0  0  2  0  0  0
   -3.8939    0.7546    0.0000 O   0  0
   -5.1904    1.5090    0.0000 C   0  0  1  0  0  0
   -6.4920    0.7635    0.0000 C   0  0  2  0  0  0
   -6.4971   -0.7365    0.0000 C   0  0  1  0  0  0
   -5.2007   -1.4909    0.0000 C   0  0  1  0  0  0
   -5.2059   -2.9909    0.0000 O   0  0
   -7.7988   -1.4820    0.0000 O   0  0
   -7.7884    1.5180    0.0000 O   0  0
   -5.1821    3.0099    0.0000 C   0  0
   -3.8794    3.7535    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  1
 14 15  2  3
 15 16  1  0
 16 17  1  0
 18 17  1  1
 18 13  1  0
 18 19  1  0
 19 20  1  0
 20 12  1  0
 20 21  1  6
 21 19  1  0
 19 22  1  1
 22 23  1  0
 17 24  1  6
 25 24  1  1
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 25  1  0
 30 31  1  6
 29 32  1  1
 28 33  1  6
 27 34  1  1
 34 35  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24015

> <plate>
PLATE 008

> <well>
A8

> <supplier_cmpd_name>
Picroside I

> <ctcr_id>
12663

> <supplier_cmpd_id>
T2787

> <smiles>
c1ccc(cc1)/C=C/C(=O)O[C@H]1[C@@H]2C=CO[C@H]([C@@H]2[C@@]2([C@H]1O2)CO)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{6-O-Cinnamoylcatalpol,6OCinnamoylcatalpol,C24H28O11,136807-41-5,136807415,"Picroside 1","Picroside I,(S)",10-Cinnamoylcatalpol,10Cinnamoylcatalpol,C24H28O13,ZINC96023873,AKOS037514781,"PICROSIDE cent
 inverted exclamation mark",V1567,W1765,W1769,409P309,Q-100345,Q100345,T2787,"Picroside I"}

> <pdid>
PD056396

> <targets>
{MMP,STAT}

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

> <pubchem_cids>
{71307080}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  5  9  1  0
  3 10  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24016

> <plate>
PLATE 008

> <well>
A9

> <supplier_cmpd_name>
Tetramethylpyrazine

> <ctcr_id>
13166

> <supplier_cmpd_id>
T2722

> <smiles>
Cc1c(nc(c(n1)C)C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"2,3,5,6-Tetramethylpyrazine","2,3,5,6Tetramethylpyrazine",TETRAMETHYLPYRAZINE,1124-11-4,1124114,Ligustrazine,"Pyrazine, tetramethyl-","Pyrazine, tetramethyl","Bs factor",Tetramethylpyrazin,Tetrapyra
zine,Chuanxiongzine,Liqustrazine,Ligustizine,"2,3,5,6-Tetramethyl pyrazine","2,3,5,6Tetramethyl pyrazine",TMPZ,chuanxingzine,F,T2722,Tetramethylpyrazine}

> <pdid>
PD056176

> <targets>
{Others,Apoptosis}

> <classes>
{Immunology/Inflammation,Apoptosis}

> <pubchem_cids>
{14296}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 55 60  0  0  1  0            999 V2000
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    1.2935   -3.7495    0.0000 O   0  0
    1.2883   -5.2495    0.0000 C   0  0  1  0  0  0
    2.5847   -6.0040    0.0000 C   0  0  2  0  0  0
    3.8864   -5.2585    0.0000 C   0  0  1  0  0  0
    3.8915   -3.7585    0.0000 C   0  0  1  0  0  0
    5.1954   -3.0153    0.0000 O   0  0
    6.4915   -3.7721    0.0000 C   0  0  2  0  0  0
    6.4811   -5.2721    0.0000 O   0  0
    7.7749   -6.0311    0.0000 C   0  0  2  0  0  0
    9.0792   -5.2901    0.0000 C   0  0  1  0  0  0
    9.0896   -3.7902    0.0000 C   0  0  2  0  0  0
    7.7958   -3.0312    0.0000 C   0  0  1  0  0  0
    7.8062   -1.5312    0.0000 O   0  0
   10.3938   -3.0492    0.0000 O   0  0
   10.3730   -6.0491    0.0000 O   0  0
    7.7645   -7.5311    0.0000 C   0  0
    5.1828   -6.0130    0.0000 O   0  0
    2.5796   -7.5040    0.0000 O   0  0
   -0.0156   -5.9928    0.0000 C   0  0
   -1.3109   -5.2364    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  1  0  0  0
   -3.8971   -0.7500    0.0000 C   0  0  2  0  0  0
   -3.8971    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -4.9928   -1.7666    0.0000 C   0  0  1  0  0  0
   -6.4614   -1.4696    0.0000 C   0  0  1  0  0  0
   -7.4537   -2.5945    0.0000 O   0  0
   -6.9402   -0.0472    0.0000 C   0  0
   -8.4112    0.2503    0.0000 C   0  0
   -8.8900    1.6727    0.0000 C   0  0
  -10.3611    1.9702    0.0000 C   0  0
  -10.8396    3.3918    0.0000 C   0  0
  -11.3533    0.8453    0.0000 C   0  0
   -7.9318   -1.1730    0.0000 C   0  0
   -4.3739   -3.1330    0.0000 C   0  0
   -2.8831   -2.9666    0.0000 C   0  0
   -1.7840   -2.0807    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -1.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0  1  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5627    0.0004    0.0000 C   0  0
    3.8791    2.2803    0.0000 C   0  0
    3.8971    3.7500    0.0000 O   0  0
   -1.2991    2.2500    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  6
  8  7  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 13 14  1  6
 12 15  1  6
 11 16  1  1
 10 17  1  6
  5 18  1  1
  4 19  1  6
  3 20  1  1
 20 21  1  0
  1 22  1  1
 23 22  1  1
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 29 28  1  1
 29 30  1  0
 30 31  1  0
 26 31  1  6
 30 32  1  6
 29 33  1  0
 33 34  1  0
 34 35  1  1
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  3
 39 40  1  0
 39 41  1  0
 34 42  1  0
 33 43  1  6
 43 44  1  0
 44 28  1  0
 28 45  1  1
 27 46  1  0
 46 23  1  0
 27 47  1  6
 25 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 24 51  1  6
 51 52  1  0
 51 53  1  0
 50 54  1  6
 25 55  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24017

> <plate>
PLATE 008

> <well>
A10

> <supplier_cmpd_name>
Ginsenoside Rg2

> <ctcr_id>
11894

> <supplier_cmpd_id>
T2873

> <smiles>
[C@H]1(O[C@@H]([C@H]([C@@H]([C@H]1O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)O)O)CO)O[C@@H]1[C@@H]2[C@@]([C@@H]3[C@]([C@]4([C@H]([C@@H](C3)O)[C@@H]([C@@](O)(CCC=C(C)C)C)CC4)C)(C1)C)(CC[C@@H](C2(C)C)O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Ginsenoside RG2",52286-74-5,52286745,"Chikusetsusaponin I","Prosapogenin C2",UNII-5R89LAS235,UNII5R89LAS235,CHEBI:77151,5R89LAS235,MFCD00210511,"(20S)Ginsenoside Rg2",CHEMBL505747,HY-N0602,HYN0602,"
Ginsenoside Rg2, analytical standard",s9117,AKOS037514673,ZINC23880875,T2873,"Ginsenoside Rg2"}

> <pdid>
PD018632

> <targets>
{GSK-3¦Â}

> <classes>
{"PI3K/Akt/mTOR signaling","Stem Cells"}

> <pubchem_cids>
{21599924}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 25 29  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 N   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -7.7942    1.5000    0.0000 C   0  0
   -7.7943    3.0000    0.0000 C   0  0
   -8.9086    4.0029    0.0000 O   0  0
   -8.2985    5.3732    0.0000 C   0  0
   -6.8067    5.2165    0.0000 O   0  0
   -6.4952    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3032   -3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  2  0
 18 19  1  0
 19 20  2  0
 20  8  1  0
 20 12  1  0
  9 21  1  0
 21 22  1  0
 22  6  1  0
 22 23  2  0
 23  3  1  0
 23 24  1  0
 24 25  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24018

> <plate>
PLATE 008

> <well>
A11

> <supplier_cmpd_name>
Tetrahydroberberine THB

> <ctcr_id>
499

> <supplier_cmpd_id>
T2874

> <smiles>
COc1ccc2CC3N(CCc4cc5OCOc5cc34)Cc2c1OC

> <pd_targets>
{ADRA1A,KMT2A,MEN1,F3}

> <pathway_gtopdb>
{"Membrane receptor","Epigenetic regulator","Family A G protein-coupled receptor",Reader,"Small molecule receptor (family A GPCR)",Bromodomain,"Monoamine receptor","Adrenergic receptor"}

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

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","Signaling by Receptor Tyrosine Kinases","GPCR ligand binding","Signaling by NTRKs","Class A/1 (Rhodopsin-like receptors)","Signaling by NTRK1 (TRKA)","Amine
 ligand-binding receptors","Nuclear Events (kinase and transcription factor activation)",Adrenoceptors,"NGF-stimulated transcription"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Canadine,Tetrahydroberberine,522-97-4,522974,Xanthopuccine,Canadin,dl-Canadine,dlCanadine,"Berberine, tetrahydro-","Berberine, tetrahydro",29074-38-2,29074382,dl-Tetrahydroberberine,dlTetrahydroberbe
rine,"NSC 94918","(d,l)-Tetrahydroberberine","(d,l)Tetrahydroberberine",CHEMBL275097,"9,10-Dimethoxy-2,3-(methylenedioxy)berbine","9,10Dimethoxy2,3(methylenedioxy)berbine",CHEBI:22998,Berb,T2874,NSC36
351,"NSC 36351","Tetrahydroberberine THB",DL-Canadine}

> <pdid>
PD014765

> <targets>
{Dopamine Receptor}

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

> <pubchem_cids>
{34458}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 89 97  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0  2  0  0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -3.8994    3.7477    0.0000 O   0  0
   -5.1981    2.9955    0.0000 C   0  0  2  0  0  0
   -5.1930    1.4954    0.0000 O   0  0
   -6.4894    0.7409    0.0000 C   0  0  2  0  0  0
   -6.4811   -0.7599    0.0000 C   0  0
   -5.1777   -1.5040    0.0000 O   0  0
   -5.1694   -3.0048    0.0000 C   0  0  2  0  0  0
   -6.4659   -3.7594    0.0000 O   0  0
   -6.4607   -5.2594    0.0000 C   0  0  1  0  0  0
   -5.1590   -6.0048    0.0000 C   0  0  2  0  0  0
   -3.8626   -5.2503    0.0000 C   0  0  1  0  0  0
   -3.8678   -3.7503    0.0000 C   0  0  1  0  0  0
   -2.5714   -2.9958    0.0000 O   0  0
   -2.5610   -5.9958    0.0000 O   0  0
   -5.1538   -7.5048    0.0000 O   0  0
   -7.7593   -6.0116    0.0000 C   0  0
   -9.0599   -5.2643    0.0000 O   0  0
   -7.7910    1.4864    0.0000 C   0  0  2  0  0  0
   -7.7962    2.9864    0.0000 C   0  0  1  0  0  0
   -6.4998    3.7409    0.0000 C   0  0  1  0  0  0
   -6.5050    5.2409    0.0000 O   0  0
   -9.0978    3.7319    0.0000 O   0  0
   -9.0875    0.7319    0.0000 O   0  0
   -2.5627    0.0004    0.0000 C   0  0
   -3.8792    2.2803    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0  1  0  0  0
    3.8971    0.7500    0.0000 C   0  0
    3.8971   -0.7500    0.0000 C   0  0  1  0  0  0
    2.5981   -1.5000    0.0000 C   0  0  1  0  0  0
    2.9042   -2.9572    0.0000 C   0  0
    4.3959   -3.1140    0.0000 C   0  0
    5.0060   -1.7436    0.0000 C   0  0  2  0  0  0
    6.4701   -1.4251    0.0000 C   0  0  1  0  0  0
    6.9279    0.0042    0.0000 C   0  0
    8.3944    0.3234    0.0000 C   0  0
    8.8521    1.7527    0.0000 C   0  0  1  0  0  0
   10.3186    2.0718    0.0000 O   0  0
   10.7764    3.5011    0.0000 C   0  0  1  0  0  0
   12.2417    3.8222    0.0000 C   0  0  2  0  0  0
   13.2506    2.7111    0.0000 O   0  0
   14.7175    3.0284    0.0000 C   0  0  2  0  0  0
   15.1731    4.4576    0.0000 O   0  0
   16.6386    4.7777    0.0000 C   0  0  1  0  0  0
   17.6485    3.6687    0.0000 C   0  0  2  0  0  0
   17.1930    2.2395    0.0000 C   0  0  1  0  0  0
   15.7275    1.9194    0.0000 C   0  0  1  0  0  0
   15.2721    0.4902    0.0000 O   0  0
   18.2029    1.1304    0.0000 O   0  0
   19.1139    3.9888    0.0000 O   0  0
   17.0914    6.2086    0.0000 C   0  0
   16.0799    7.3163    0.0000 O   0  0
   12.6963    5.2517    0.0000 C   0  0  2  0  0  0
   11.6857    6.3601    0.0000 C   0  0  1  0  0  0
   10.2204    6.0391    0.0000 C   0  0  2  0  0  0
    9.7658    4.6096    0.0000 O   0  0
    9.2115    7.1502    0.0000 C   0  0
    9.6684    8.5798    0.0000 O   0  0
    8.6595    9.6909    0.0000 C   0  0  2  0  0  0
    7.1942    9.3700    0.0000 O   0  0
    6.1836   10.4785    0.0000 C   0  0  1  0  0  0
    6.6382   11.9079    0.0000 C   0  0  2  0  0  0
    8.1035   12.2289    0.0000 C   0  0  1  0  0  0
    9.1141   11.1204    0.0000 C   0  0  1  0  0  0
   10.5793   11.4414    0.0000 O   0  0
    8.5581   13.6583    0.0000 O   0  0
    5.6276   13.0164    0.0000 O   0  0
    4.7181   10.1543    0.0000 C   0  0
    4.2655    8.7242    0.0000 O   0  0
   12.1403    7.7895    0.0000 O   0  0
   14.1615    5.5727    0.0000 O   0  0
    7.8451    2.8655    0.0000 C   0  0
    6.8382    3.9773    0.0000 C   0  0
    6.3788    2.5496    0.0000 C   0  0
    8.3042    4.2935    0.0000 O   0  0
    7.4788   -2.5353    0.0000 C   0  0
    1.3835   -2.3802    0.0000 C   0  0
    5.2667   -0.1382    0.0000 C   0  0
    2.5981    3.0000    0.0000 O   0  0
    1.2990    2.2500    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  1  6  1  6
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  3 10  1  1
  8 11  1  1
 12 11  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  6
 15 16  1  0
 17 16  1  1
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 22 23  1  6
 21 24  1  1
 20 25  1  6
 19 26  1  1
 26 27  1  0
 14 28  1  0
 28 29  1  0
 29 30  1  0
 30 12  1  0
 30 31  1  1
 29 32  1  6
 28 33  1  1
  7 34  1  0
  7 35  1  0
  2 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39  1  1  0
 39 40  1  0
 40 41  1  0
 42 41  1  1
 42 38  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 46 45  1  6
 46 47  1  0
 48 47  1  6
 48 49  1  0
 49 50  1  1
 51 50  1  6
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 51  1  0
 56 57  1  1
 55 58  1  6
 54 59  1  1
 53 60  1  6
 60 61  1  0
 49 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 48  1  0
 64 66  1  6
 66 67  1  0
 68 67  1  6
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 68  1  0
 73 74  1  1
 72 75  1  6
 71 76  1  1
 70 77  1  6
 77 78  1  0
 63 79  1  1
 62 80  1  6
 46 81  1  0
 81 82  1  0
 81 83  1  0
 81 84  1  0
 43 85  1  1
 39 86  1  6
 38 87  1  1
 36 88  1  6
  2 89  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24019

> <plate>
PLATE 008

> <well>
B2

> <supplier_cmpd_name>
Mogroside V

> <ctcr_id>
13717

> <supplier_cmpd_id>
T2978

> <smiles>
[C@@H]12[C@]([C@H]3C(=CC2)C([C@H](CC3)O[C@@H]2O[C@H](CO[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO)[C@H]([C@@H]([C@H]2O)O)O)(C)C)([C@@H](C[C@]2([C@]1(CC[C@@H]2[C@@H](CC[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@@
H]([C@H]([C@@H]([C@H]2O)O)O)CO)[C@H]([C@@H]([C@H](O1)CO[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)O)O)C(C)(C)O)C)C)C)O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Mogroside V",88901-36-4,88901364,UNII-ZFF6Z51TUR,UNIIZFF6Z51TUR,ZFF6Z51TUR,Mogroside-V,MogrosideV,SCHEMBL4572693,CHEMBL1829228,HY-N0502,HYN0502,MFCD00238649,s3815,CCG-270667,CCG270667,AS-56272,AS562
72,CS-0009025,CS0009025,X1186,901M364,Q-100878,Q100878,T2978}

> <pdid>
PD043879

> <targets>
{AMPK}

> <classes>
{"PI3K/Akt/mTOR signaling"}

> <pubchem_cids>
{24721270}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 26 32  0  0  0  0            999 V2000
    5.3385    3.0022    0.0000 C   0  0
    4.3654    1.8606    0.0000 C   0  0
    4.8680    0.4473    0.0000 C   0  0
    2.9000    2.1200    0.0000 C   0  0
    3.1600    4.0800    0.0000 O   0  0
    1.5400    2.9300    0.0000 C   0  0
    0.2000    2.1200    0.0000 C   0  0
   -1.4400    2.1200    0.0000 O   0  0
    0.2000    0.5600    0.0000 C   0  0
   -1.1200   -0.1900    0.0000 C   0  0
   -1.1342    1.3099    0.0000 C   0  0
   -2.5000    0.5600    0.0000 C   0  0
   -3.8700   -0.1900    0.0000 C   0  0
   -3.8700   -1.8000    0.0000 C   0  0
   -2.5000   -2.5800    0.0000 C   0  0
   -2.7300   -3.8100    0.0000 C   0  0
   -4.1700   -3.9100    0.0000 O   0  0
   -4.8300   -2.6400    0.0000 C   0  0
   -6.3040   -2.3621    0.0000 O   0  0
   -1.1200   -1.8000    0.0000 C   0  0
    0.2000   -2.5800    0.0000 C   0  0
    1.5400   -1.8000    0.0000 C   0  0
    3.3900   -1.2200    0.0000 O   0  0
    1.5400   -0.1900    0.0000 C   0  0
    2.9000    0.5600    0.0000 C   0  0
    4.1916   -0.2027    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  4  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  7  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
 18 19  2  0
 15 20  1  0
 20 10  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24  9  1  0
 24 22  1  0
 24 25  1  0
 25  4  1  0
 25 26  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24020

> <plate>
PLATE 008

> <well>
B3

> <supplier_cmpd_name>
Triptolide

> <ctcr_id>
3368

> <supplier_cmpd_id>
T2179

> <smiles>
CC(C)C12OC1C3OC34C5(C)CCC6=C(COC6=O)C5CC7OC47C2O

> <pd_targets>
{RORC,DCTPP1,PTGS2,LMNA,F2RL1}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Other nuclear protein","Membrane receptor","Nuclear receptor",Hydrolase,Oxidoreductase,"Family A G protein-coupled receptor","Nuclear hormone receptor subfamily 1","Pep
tide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group F","Protease-activated receptor","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Eicosanoid turnover","G protein-coupled receptors","1F. Retinoic acid-related orphans",Cyclooxygenase,"Proteinase-activated receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"Cell Cycle","Signal Transduction","RNA Polymerase II Transcription","Metabolism of nucleotides","Metabolism of lipids",Mitotic,"Signaling by GPCR","Gener
ic Transcription Pathway","Interconversion of nucleotide di- and triphosphates","Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","GPCR ligand binding","Transcriptional regulation 
by RUNX3","Biosynthesis of DPA-derived SPMs","Mitotic Metaphase and Anaphase","Class A/1 (Rhodopsin-like receptors)","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of DPAn-3 SPMs",
"Mitotic Anaphase","Peptide ligand-binding receptors","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{RELA}

> <broad_moa>
{"RNA polymerase inhibitor"}

> <synonyms>
{874832,38748-32-2,38748322,LS-14791,LS14791,S3604,Triptolide}

> <pdid>
PD000121

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5589}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 55 59  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 O   0  0
   -7.8003    1.4887    0.0000 C   0  0  1  0  0  0
   -9.0994    0.7387    0.0000 C   0  0  1  0  0  0
  -10.3984    1.4886    0.0000 C   0  0  2  0  0  0
  -10.3985    2.9886    0.0000 C   0  0  1  0  0  0
   -9.0995    3.7387    0.0000 O   0  0
   -7.8004    2.9887    0.0000 C   0  0  2  0  0  0
   -6.5022    3.7419    0.0000 C   0  0
   -6.5045    5.2427    0.0000 O   0  0
   -5.2063    5.9959    0.0000 C   0  0  2  0  0  0
   -3.9071    5.2460    0.0000 O   0  0
   -2.6081    5.9961    0.0000 C   0  0  1  0  0  0
   -2.6083    7.4961    0.0000 C   0  0  2  0  0  0
   -3.9074    8.2460    0.0000 C   0  0  1  0  0  0
   -5.2064    7.4959    0.0000 C   0  0  1  0  0  0
   -6.5054    8.2458    0.0000 O   0  0
   -3.9075    9.7460    0.0000 O   0  0
   -1.3093    8.2463    0.0000 O   0  0
   -1.3099    5.2432    0.0000 C   0  0
   -1.3119    3.7432    0.0000 O   0  0
  -11.6998    3.7364    0.0000 O   0  0
  -12.9985    2.9841    0.0000 C   0  0
  -14.2998    3.7318    0.0000 C   0  0
  -15.5984    2.9795    0.0000 C   0  0
  -16.9002    3.7249    0.0000 C   0  0
  -18.1966    2.9703    0.0000 C   0  0
  -18.1914    1.4703    0.0000 C   0  0
  -16.8897    0.7249    0.0000 C   0  0
  -15.5933    1.4794    0.0000 C   0  0
  -16.8845   -0.7751    0.0000 O   0  0
  -19.4878    0.7158    0.0000 O   0  0
  -11.6975    0.7386    0.0000 O   0  0
   -9.0963   -0.7622    0.0000 O   0  0
   -7.7955   -1.5107    0.0000 C   0  0  2  0  0  0
   -6.4990   -0.7563    0.0000 O   0  0
   -5.1973   -1.5018    0.0000 C   0  0  2  0  0  0
   -5.1922   -3.0018    0.0000 C   0  0  1  0  0  0
   -6.4886   -3.7563    0.0000 C   0  0  2  0  0  0
   -7.7902   -3.0107    0.0000 C   0  0  1  0  0  0
   -9.0867   -3.7653    0.0000 O   0  0
   -6.4835   -5.2563    0.0000 O   0  0
   -3.8906   -3.7473    0.0000 O   0  0
   -3.9009   -0.7473    0.0000 C   0  0
    2.5981   -1.5000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  4  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 13 12  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 18 19  1  6
 19 20  1  0
 21 20  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 26 27  1  6
 25 28  1  1
 24 29  1  6
 23 30  1  1
 30 31  1  0
 16 32  1  6
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 35  1  0
 39 41  1  0
 38 42  1  0
 15 43  1  1
 14 44  1  6
 45 44  1  6
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 45  1  0
 50 51  1  1
 49 52  1  1
 48 53  1  6
 47 54  1  1
  1 55  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24021

> <plate>
PLATE 008

> <well>
B4

> <supplier_cmpd_name>
Echinacoside

> <ctcr_id>
13383

> <supplier_cmpd_id>
T1716

> <smiles>
c1(ccc(cc1O)/C=C/C(=O)O[C@H]1[C@@H]([C@H]([C@@H](O[C@@H]1CO[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)OCCc1ccc(c(c1)O)O)O)O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)O

> <pd_targets>
{MAPK1,ALDH1A1,ALOX15,HSD17B10,CYP3A4,GHSR,AR}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Transcription factor",Kinase,Oxidoreductase,"Cytochrome P450","Family A G protein-coupled receptor","Nuclear receptor","Protein Kinase","Cytochrome P450 family 3","Peptide
 receptor (family A GPCR)","Nuclear hormone receptor subfamily 3","CMGC protein kinase group","Cytochrome P450 family 3A","Short peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 3
 group C","CMGC protein kinase MAPK family","Cytochrome P450 3A4","GRP-related receptor","Nuclear hormone receptor subfamily 3 group C member 4","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Eicosanoid turnover","Cytochrome P450","G protein-coupled receptors","Nuclear hormone receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families",Lipoxygenase
s,"CYP3 family","Ghrelin receptor","Steroid hormone receptors","Mitogen-activated protein kinases (MAP kinases)","3C. 3-Ketosteroid receptors","ERK subfamily"}

> <pathway_reactome>
{"Immune System",Metabolism,"Signal Transduction","Gene expression (Transcription)","Innate Immune System","Biological oxidations","Metabolism of lipids","Metabolism of amino acids and derivatives","S
ignaling by GPCR","RNA Polymerase II Transcription","Toll-like Receptor Cascades","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain
 amino acid catabolism","GPCR ligand binding","Generic Transcription Pathway","Toll Like Receptor 5 (TLR5) Cascade","Ethanol oxidation","Biosynthesis of DPA-derived SPMs","Biosynthesis of DHA-derived 
SPMs","Class A/1 (Rhodopsin-like receptors)","Transcriptional regulation by RUNX2","MyD88 cascade initiated on plasma membrane","Biosynthesis of DPAn-3 SPMs","Biosynthesis of maresins","Peptide ligand
-binding receptors","RUNX2 regulates bone development","MAP kinase activation","Biosynthesis of DPAn-3-derived protectins and resolvins","Biosynthesis of maresin-like SPMs","RUNX2 regulates osteoblast
 differentiation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Echinacoside,82854-37-3,82854373,UNII-I04O1DT48T,UNIII04O1DT48T,DSSTox_CID_13469,DSSToxCID13469,DSSTox-CID-13469,"DSSTox CID 13469",CHEBI:4745,I04O1DT48T,MFCD00075695,AC1NQZ1Q,Echinacoside;,"Echinaco
side,(S)",SureCN525502,DSSTox_RID_79077,DSSToxRID79077,DSSTox-RID-79077,"DSSTox RID 79077",DSSTox_GSID_33469,DSSToxGSID33469,DSSTox-GSID-33469,"DSSTox GSID 33469","Echinacoside, 98 (HPLC)",SCHEMBL5255
02,CHEMBL510539,MEGxp0_,MEGxp0,MEGxp0-,T1716}

> <pdid>
PD012067

> <targets>
{Others,Reactive Oxygen Species,Wnt}

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

> <pubchem_cids>
{5281771}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 45 51  0  0  1  0            999 V2000
   -0.4000    1.1200    0.0000 O   0  0
   -3.3000    2.0800    0.0000 C   0  0
   -4.3700    0.9800    0.0000 C   0  0
   -3.9500   -0.4700    0.0000 C   0  0  1  0  0  0
   -5.0000   -1.5400    0.0000 N   0  0
   -6.5100   -1.1200    0.0000 C   0  0
   -6.9200    0.2800    0.0000 C   0  0
   -5.8400    1.3800    0.0000 C   0  0
   -6.2600    2.8500    0.0000 C   0  0
   -5.2100    3.9300    0.0000 C   0  0
   -5.6275    5.3711    0.0000 O   0  0
   -7.0838    5.7305    0.0000 C   0  0
   -3.7000    3.5300    0.0000 C   0  0
   -2.6448    4.5961    0.0000 O   0  0
   -4.6118   -2.9889    0.0000 C   0  0
   -2.0200   -0.4500    0.0000 C   0  0
   -2.0200   -2.0200    0.0000 C   0  0
   -0.7800   -2.7600    0.0000 C   0  0
   -0.7800   -4.2300    0.0000 C   0  0
    0.4800   -4.9800    0.0000 O   0  0
    1.7300   -4.2600    0.0000 C   0  0
    1.7700   -2.8300    0.0000 C   0  0
    3.0600   -2.1300    0.0000 C   0  0
    4.2600   -2.8700    0.0000 C   0  0
    5.5800   -2.1500    0.0000 C   0  0
    5.7900   -0.4200    0.0000 C   0  0  2  0  0  0
    7.3300   -0.1600    0.0000 N   0  0
    7.8900    1.2400    0.0000 C   0  0
    6.8600    2.4600    0.0000 C   0  0
    5.4200    2.1700    0.0000 C   0  0
    4.8600    0.7600    0.0000 C   0  0
    3.2900    0.5100    0.0000 C   0  0
    2.2900    1.7300    0.0000 C   0  0
    2.9200    3.1100    0.0000 C   0  0
    1.9893    4.2884    0.0000 O   0  0
    2.5428    5.6825    0.0000 C   0  0
    4.4600    3.3900    0.0000 C   0  0
    8.2718   -1.3275    0.0000 C   0  0
    4.2400   -4.3200    0.0000 C   0  0
    2.9600   -5.0100    0.0000 C   0  0
   -2.0200   -4.9500    0.0000 C   0  0
   -2.0030   -6.4513    0.0000 O   0  0
   -3.2929   -7.2170    0.0000 C   0  0
   -3.3000   -4.2300    0.0000 C   0  0
   -3.3000   -2.7600    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13  2  1  0
 13 14  1  0
  5 15  1  0
  4 16  1  6
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 26 25  1  1
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 31 32  1  0
 32 33  2  0
 33  1  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  2  0
 37 30  1  0
 27 38  1  0
 24 39  1  0
 39 40  2  0
 40 21  1  0
 19 41  2  0
 41 42  1  0
 42 43  1  0
 41 44  1  0
 44 45  2  0
 45 17  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24022

> <plate>
PLATE 008

> <well>
B5

> <supplier_cmpd_name>
Fangchinoline

> <ctcr_id>
13572

> <supplier_cmpd_id>
T3122

> <smiles>
O1c2c3[C@@H](N(CCc3cc(OC)c2O)C)Cc2cc(Oc3ccc(C[C@@H]4N(CCc5c4cc1c(OC)c5)C)cc3)c(OC)cc2

> <pd_targets>
{RORC,GAA}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Nuclear receptor",Hydrolase,"Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3
"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","3.2.1.- Glycosidases","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Gene expression (Transcription)",Disease,"RNA Polymerase II Transcription","Diseases of metabolism","Generic Transcription Pathway","Diseases of carbohydrate metabolism","Transcriptional regulation 
by RUNX3","Glycogen storage diseases","RUNX3 Regulates Immune Response and Cell Migration","Glycogen storage disease type II (GAA)"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Fangchinoline,(+)-Fangchinoline,(+)Fangchinoline,(+)-Limacine,(+)Limacine,436-77-1,436771,7-O-Demethyltetrandrine,7ODemethyltetrandrine,Menisidine,UNII-953592C3ZB,UNII953592C3ZB,NSC77036,MLS000728580
,CHEMBL504256,NSC-77036,953592C3ZB,SMR000445631,Limacine,"NSC 77036","Fangchinoline (6CI,7CI,8CI)",33889-68-8,33889688,(1-b,(1b,T2809,T3122}

> <pdid>
PD056231

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

> <classes>
{Angiogenesis,Cytoskeletal Signaling,Anti-infection,Apoptosis,Autophagy,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{73481}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 43 49  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.4133    1.7530    0.0000 C   0  0
    1.8032    3.1233    0.0000 N   0  0
    2.4134    4.4924    0.0000 C   0  0
    3.9053    4.6489    0.0000 O   0  0
    1.5317    5.7059    0.0000 C   0  0
    0.0400    5.5491    0.0000 C   0  0
   -0.5701    4.1788    0.0000 C   0  0
    0.3114    2.9665    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 O   0  0
    0.0049   -5.9994    0.0000 C   0  0
    1.3026   -5.2471    0.0000 O   0  0
    0.0080   -7.5002    0.0000 N   0  0
    1.3070   -8.2503    0.0000 C   0  0
    1.3071   -9.7503    0.0000 C   0  0
    0.0081  -10.5003    0.0000 C   0  0
   -1.2910   -9.7503    0.0000 C   0  0
   -1.2910   -8.2503    0.0000 C   0  0
    0.0081  -12.0011    0.0000 N   0  0
    1.3060  -12.7532    0.0000 C   0  0
    1.3036  -14.2532    0.0000 C   0  0
    0.0034  -15.0012    0.0000 C   0  0
   -1.2944  -14.2491    0.0000 C   0  0
   -1.2921  -12.7491    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.8417    6.7626    0.0000 C   0  0
   -1.4181    5.3777    0.0000 O   0  0
   -1.6822    7.9814    0.0000 C   0  0
   -3.1799    7.8988    0.0000 C   0  0
   -0.2316    8.1329    0.0000 C   0  0
   -1.1133    9.3464    0.0000 O   0  0
    1.2601    8.2897    0.0000 O   0  0
    2.1418    7.0762    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12  6  1  0
 12 13  1  0
 13  4  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 28  1  0
 18 34  1  0
 34 35  2  0
 35  3  1  0
 35 15  1  0
 10 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 36 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43  9  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24023

> <plate>
PLATE 008

> <well>
B6

> <supplier_cmpd_name>
Irinotecan

> <ctcr_id>
5530

> <supplier_cmpd_id>
T6228

> <smiles>
CCc1c2CN3C(=O)C4=C(C=C3c2nc5ccc(OC(=O)N6CCC(CC6)N7CCCCC7)cc15)C(O)(CC)C(=O)OC4

> <pd_targets>
{RMLC,NCOA1,NCOA3,HPGD,ALDH1A1,GLA,LMNA,KDM4E,HSD17B10,GAA,ACHE,MMP1,CYP3A4,PAX8,ADRA2C,SLC47A1,SLC22A3,SLC47A2,SLC22A1,CHRM4,SLC22A2,TOP1,TOP1MT}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other nuclear protein","Unclassified protein","Membrane receptor",Transporter,Isomerase,Writer,Oxidoreductase,Hydrolase,Eraser,Protease,"Cytochrome P450","Family A G pr
otein-coupled receptor","Electrochemical transporter","Histone acetyltransferase","Lysine demethylase","Cysteine protease","Metallo protease","Cytochrome P450 family 3","Small molecule receptor (famil
y A GPCR)","SLC superfamily of solute carriers","SRC family","Jumonji domain-containing","Cysteine protease CA clan","Metallo protease MAM clan","Cytochrome P450 family 3A","Monoamine receptor","SLC47
 family of multidrug and toxin extrusion transporters","SLC22 family of organic cation and anion transporters","Cysteine protease C1A family","Metallo protease M10A subfamily","Cytochrome P450 3A4","A
drenergic receptor","Acetylcholine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Chromatin modifying enzymes","Eicosanoid turnover","3.2.1.- Glycosidases","Acetylcholine turnover","Peptidases and proteinases","Cytochrome P450","G protein-coupled re
ceptors","SLC superfamily of solute carriers","DNA topoisomerases","2.3.1.48 Histone acetyltransferases (HATs)","Prostaglandin synthases","1.14.11.- Histone demethylases","MA: Metallo (M) Peptidases",
"CYP3 family",Adrenoceptors,"SLC47 family of multidrug and toxin extrusion transporters","SLC22 family of organic cation and anion transporters","Acetylcholine receptors (muscarinic)","M10: Matrix met
allopeptidase","Organic cation transporters (OCT)"}

> <pathway_reactome>
{Metabolism,"Cell Cycle",Disease,"Immune System","Signal Transduction","Transport of small molecules","Metabolism of proteins","Metabolism of lipids","Biological oxidations",Mitotic,"Metabolism of ami
no acids and derivatives","Diseases of metabolism","Cytokine Signaling in Immune system","Signaling by GPCR","SLC-mediated transmembrane transport","Post-translational protein modification","Metabolis
m of steroids","Regulation of lipid metabolism by PPARalpha","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Sphingolipid metabolism","M Phase",
"Branched-chain amino acid catabolism","Diseases of carbohydrate metabolism","Phospholipid metabolism","Signaling by Interleukins","GPCR ligand binding","Transport of bile salts and organic acids","me
tal ions and amine compounds",SUMOylation,"Bile acid and bile salt metabolism","PPARA activates gene expression","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Glycosphingolipid metabolism","
Mitotic Metaphase and Anaphase","Glycogen storage diseases","Glycerophospholipid biosynthesis","Interleukin-4 and Interleukin-13 signaling","Class A/1 (Rhodopsin-like receptors)","Organic cation/anion
/zwitterion transport","SUMO E3 ligases SUMOylate target proteins","Synthesis of bile acids and bile salts","Biosynthesis of D-series resolvins","Mitotic Anaphase","Glycogen storage disease type II (G
AA)","Synthesis of PC","Biosynthesis of maresins","Amine ligand-binding receptors","Organic cation transport","SUMOylation of DNA replication proteins","Synthesis of bile acids and bile salts via 27-h
ydroxycholesterol","Nuclear Envelope (NE) Reassembly","Biosynthesis of maresin-like SPMs",Adrenoceptors,"Muscarinic acetylcholine receptors","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{LSM-4269,LSM4269,CHEMBL10456,SCHEMBL12313065,CHEBI:93762,STL483712,AKOS037483529,NCGC00167833-01,NCGC0016783301,FT-0602416,FT0602416,Q27165452,T6228,S1198,Irinotecan}

> <pdid>
PD009733

> <targets>
{Topoisomerase}

> <classes>
{"DNA Damage"}

> <pubchem_cids>
{3750}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10  4  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24024

> <plate>
PLATE 008

> <well>
B7

> <supplier_cmpd_name>
Tyramine

> <ctcr_id>
4194

> <supplier_cmpd_id>
T3095

> <smiles>
NCCc1ccc(O)cc1

> <pd_targets>
{BLM,KMT2A,TAAR1,SLC6A3,HTR1A,HTR1B,HTR1D,HTR1F,HTR2A,HTR2B,HTR2C,HTR3A,HTR3B,HTR4,HTR5A,HTR5B,HTR6,HTR7,ALDH1A1,CHRM1,ADRA1A,KDM4E,SLC6A4,NCE103,CA2,MTCA1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Membrane receptor",Transporter,"Ion channel",Reader,"Family A G protein-coupled receptor","Electrochemical transporter",Oxidoreductase,Eraser,"Ligand-gated ion channel"
,Bromodomain,"Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers","Lysine demethylase","5HT3 receptor","Monoamine receptor","SLC06 neurotransmitter transporter family","Jumon
ji domain-containing","Trace amine receptor","Serotonin receptor","Acetylcholine receptor","Adrenergic receptor",Lyase}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Ion channels","Chromatin modifying enzymes","G protein-coupled receptors","SLC superfamily of solute carriers","Ligand-gated ion channels","2.1.1.43 Histone methyltran
sferases (HMTs)","Trace amine receptor","SLC6 neurotransmitter transporter family","Acetylcholine receptors (muscarinic)",Adrenoceptors,"1.14.11.- Histone demethylases","5-HT<sub>3</sub> receptors","5
-Hydroxytryptamine receptors","Monoamine transporter subfamily","Carbonic anhydrases"}

> <pathway_reactome>
{"DNA Repair","Gene expression (Transcription)",Disease,Metabolism,"Signal Transduction","Neuronal System","DNA Double-Strand Break Repair","RNA Polymerase II Transcription","Infectious disease","Diso
rders of transmembrane transporters","Biological oxidations","Signaling by GPCR","Transmission across Chemical Synapses","Homology Directed Repair","Generic Transcription Pathway","Leishmania infectio
n","SLC transporter disorders","Phase I - Functionalization of compounds","GPCR ligand binding","Neurotransmitter receptors and postsynaptic signal transmission","Neurotransmitter clearance","HDR thro
ugh Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Transcriptional regulation by RUNX1","Leishmania parasite growth and survival","Defective SLC6A3 causes Parkinsonism-dystonia infa
ntile (PKDYS)","Ethanol oxidation","Class A/1 (Rhodopsin-like receptors)","Serotonin clearance from the synaptic cleft","HDR through Homologous Recombination (HRR)","RUNX1 regulates genes involved in 
megakaryocyte differentiation and platelet function","Anti-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors","Homologous DNA Pairing and Strand Exchange",
"ADORA2B mediated anti-inflammatory cytokines production","Muscarinic acetylcholine receptors",Adrenoceptors,"Serotonin receptors","Presynaptic phase of homologous DNA pairing and strand exchange","Tr
ansport of small molecules","O2/CO2 exchange in erythrocytes","Erythrocytes take up carbon dioxide and release oxygen"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{4aminoethylphenol,AEF,tyramine,4-(2-Aminoethyl)phenol,4(2Aminoethyl)phenol,51-67-2,51672,p-Tyramine,pTyramine,4-Hydroxyphenethylamine,4Hydroxyphenethylamine,2-(4-Hydroxyphenyl)ethylamine,2(4Hydroxyph
enyl)ethylamine,Uteramine,Tocosine,Tyramin,4-Hydroxyphenylethylamine,4Hydroxyphenylethylamine,Tyrosamine,"Phenol, 4-(2-aminoethyl)-","Phenol, 4(2aminoethyl)",Systogene,p-(2-Aminoethyl),p(2Aminoethyl),
T3095,T2861,T0307,210400,Tyramine,Tyrosol,Tyloxapol,TYRAMINE}

> <pdid>
PD002144

> <targets>
{Others,Endogenous Metabolite}

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

> <pubchem_cids>
{5610}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 93 99  0  0  1  0            999 V2000
   -7.3203   -8.8397    0.0000 C   0  0
   -8.2383   -7.6535    0.0000 C   0  0  2  0  0  0
   -7.6693   -6.2647    0.0000 C   0  0
   -6.1822   -6.0622    0.0000 N   0  0
   -5.6132   -4.6734    0.0000 C   0  0
   -6.5313   -3.4872    0.0000 O   0  0
   -4.1262   -4.4708    0.0000 C   0  0
   -3.5571   -3.0820    0.0000 C   0  0
   -2.0908   -2.8527    0.0000 C   0  0  2  0  0  0
   -1.1033   -3.9818    0.0000 C   0  0
   -2.9413   -1.7187    0.0000 C   0  0  1  0  0  0
   -4.4387   -1.7224    0.0000 C   0  0
   -5.1924   -0.4245    0.0000 C   0  0
   -4.4453    0.8762    0.0000 N   0  0
   -6.6924   -0.4274    0.0000 O   0  0
   -1.9490   -0.4961    0.0000 C   0  0  1  0  0  0
   -0.6201   -0.9922    0.0000 N   0  5
   -0.6556   -2.5160    0.0000 C   0  0
    0.6024   -3.3133    0.0000 C   0  0
    0.5977   -4.8133    0.0000 C   0  0
    1.8782   -2.5160    0.0000 C   0  0
    1.8782   -0.9922    0.0000 N   0  0
    3.4374   -0.6379    0.0000 C   0  0
    4.1993    0.3367    0.0000 C   0  0
    3.5082    1.4529    0.0000 C   0  0
    1.9845    1.8073    0.0000 N   0  0
    1.9313    3.3133    0.0000 C   0  0
    0.6556    4.0930    0.0000 C   0  0
    0.6385    5.5929    0.0000 C   0  0
   -0.5847    3.2956    0.0000 C   0  0
   -0.5670    1.7896    0.0000 N   0  0
   -1.9313    1.3112    0.0000 C   0  0  1  0  0  0
   -3.3639    0.8666    0.0000 C   0  0
   -2.8881    2.6755    0.0000 C   0  0  1  0  0  0
   -3.6749    1.3984    0.0000 C   0  0
   -3.5588    4.0050    0.0000 C   0  0
   -5.0559    4.1112    0.0000 C   0  0
   -5.8955    2.8682    0.0000 N   0  0
   -5.7130    5.4596    0.0000 O   0  0
   -1.9845    3.7563    0.0000 C   0  0  2  0  0  0
   -2.4139    5.1932    0.0000 C   0  0
   -3.8740    5.5405    0.0000 C   0  0
   -4.3042    6.9784    0.0000 C   0  0
   -3.2742    8.0689    0.0000 N   0  0
   -5.7634    7.3255    0.0000 O   0  0
    3.3488    3.8981    0.0000 C   0  0  1  0  0  0
    2.2527    4.9220    0.0000 C   0  0
    4.7848    4.2876    0.0000 C   0  0
    5.1918    5.7322    0.0000 C   0  0
    4.1445    6.8060    0.0000 N   0  0
    6.6453    6.1027    0.0000 O   0  0
    4.3056    2.7464    0.0000 C   0  0  2  0  0  0
    5.7996    2.8594    0.0000 C   0  0
    6.4505    4.2118    0.0000 C   0  0
    7.9470    4.3252    0.0000 C   0  0
    8.7927    3.0862    0.0000 N   0  0
    8.5976    5.6768    0.0000 O   0  0
    4.2347   -1.9136    0.0000 C   0  0
    5.0463   -0.6521    0.0000 C   0  0
    4.8800   -3.2677    0.0000 C   0  0
    3.2779   -3.0830    0.0000 C   0  0  2  0  0  0
    3.6515   -4.5336    0.0000 C   0  0
    5.0971   -4.9371    0.0000 C   0  0
    5.4715   -6.3905    0.0000 C   0  0
    4.4002   -7.4404    0.0000 N   0  0
    6.9162   -6.7937    0.0000 O   0  0
   -9.7254   -7.8561    0.0000 O   0  0
  -10.2944   -9.2448    0.0000 P   0  0
   -8.8081   -9.0431    0.0000 O   0  5
   -9.3763  -10.4311    0.0000 O   0  0
  -11.7815   -9.4474    0.0000 O   0  0
  -12.3505  -10.8362    0.0000 C   0  0  1  0  0  0
  -13.7987  -11.1747    0.0000 C   0  0  1  0  0  0
  -14.9393  -10.2005    0.0000 O   0  0
  -13.9076  -12.6708    0.0000 C   0  0  2  0  0  0
  -12.5184  -13.2366    0.0000 O   0  0
  -11.5510  -12.0903    0.0000 C   0  0  2  0  0  0
  -10.0562  -12.1906    0.0000 C   0  0
   -9.3940  -13.5366    0.0000 O   0  0
  -15.1825  -13.4624    0.0000 N   0  0
  -16.5025  -12.7752    0.0000 C   0  0
  -17.5565  -13.8425    0.0000 N   0  0
  -16.8673  -15.1739    0.0000 C   0  0
  -17.3960  -16.5776    0.0000 C   0  0
  -16.4447  -17.7374    0.0000 C   0  0
  -16.9734  -19.1411    0.0000 C   0  0
  -14.9647  -17.4934    0.0000 C   0  0
  -14.0134  -18.6532    0.0000 C   0  0
  -14.4360  -16.0897    0.0000 C   0  0
  -15.3872  -14.9299    0.0000 C   0  0
   11.2938   -0.1934    0.0000 Co  0  2
   12.5931    0.5561    0.0000 C   0  0
   13.8923    1.3057    0.0000 N   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  1  1
 12 13  1  0
 13 14  1  0
 13 15  2  0
 11 16  1  0
 16 17  1  6
 17 18  1  0
 18  9  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  3
 31 32  1  0
 32 16  1  0
 32 33  1  6
 32 34  1  0
 34 35  1  6
 34 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 34 40  1  0
 40 30  1  0
 40 41  1  6
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 27 46  1  0
 46 47  1  6
 46 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 46 52  1  0
 52 25  1  0
 52 53  1  6
 53 54  1  0
 54 55  1  0
 55 56  1  0
 55 57  2  0
 23 58  1  0
 58 59  1  0
 58 60  1  0
 58 61  1  0
 61 21  1  0
 61 62  1  6
 62 63  1  0
 63 64  1  0
 64 65  1  0
 64 66  2  0
  2 67  1  0
 67 68  1  0
 68 69  1  0
 68 70  2  0
 68 71  1  0
 72 71  1  6
 72 73  1  0
 73 74  1  6
 73 75  1  0
 75 76  1  0
 76 77  1  0
 77 72  1  0
 77 78  1  1
 78 79  1  0
 75 80  1  6
 80 81  1  0
 81 82  2  0
 82 83  1  0
 83 84  2  0
 84 85  1  0
 85 86  1  0
 85 87  2  0
 87 88  1  0
 87 89  1  0
 89 90  2  0
 90 80  1  0
 90 83  1  0
 91 92  1  0
 92 93  3  0
M  CHG  3  17  -1  69  -1  91   2
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24025

> <plate>
PLATE 008

> <well>
B8

> <supplier_cmpd_name>
Methylcobalamin

> <ctcr_id>
6807

> <supplier_cmpd_id>
T3136

> <smiles>
C[C@H](CNC(=O)CC[C@]\1(C)[C@@H](CC(N)=O)[C@H]2[N-]C1=C(/C)C3=NC(=C\C4=NC(=C(/C)C5=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)/[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)/C(C)(C)[C@@H]3CCC(N)=O)O[P]([O-])(=O)O[C@
H]6[C@@H](O)[C@H](O[C@@H]6CO)n7cnc8cc(C)c(C)cc78.[Co++]C#N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"vitamin B12",cobalamin,cyanocobalamin,"vitamin B-12",68-19-9,68199,s1902,CCG-270676,CCG270676,AS-13159,AS13159,AB01568252_01,AB0156825201,AB01568252-01,"AB01568252 01",T3136,S1902,Prestw-433,Methylc
obalamin,"Vitamin B12",Cyanocobalamin}

> <pdid>

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{46853873}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 27 27  0  0  0  0            999 V2000
   14.0920   -1.1227    0.0000 H   0  3
   11.5920   -1.1227    0.0000 Cl  0  5
    9.0912    0.7685    0.0000 C   0  0
    7.7907    1.5158    0.0000 O   0  0
    6.4920    0.7636    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8994   -3.7478    0.0000 O   0  0
   -5.1973   -2.9959    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 O   0  0
    0.0042   -5.9990    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    5.1821    3.0099    0.0000 O   0  0
    3.8794    3.7535    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  2  0
 23 10  1  0
 23 14  1  0
  8 24  1  0
 24 25  2  0
 25  5  1  0
 25 26  1  0
 26 27  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24026

> <plate>
PLATE 008

> <well>
B9

> <supplier_cmpd_name>
Tetrahydropapaverine hydrochloride

> <ctcr_id>
6835

> <supplier_cmpd_id>
T6004

> <smiles>
[H+].[Cl-].COc1ccc(CC2NCCc3cc(OC)c(OC)cc23)cc1OC

> <pd_targets>
{ADRA1A,ADRA1B,ADRA1D,ADRA2A,ADRA2B,ADRA2C,ADRB1,ADRB2,ADRB3}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Adrenergic receptor"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"EINECS 229-213-9","EINECS 2292139","NSC 118072","Papaverine, 1,2,3,4-tetrahydro-, hydrochloride","Papaverine, 1,2,3,4tetrahydro, hydrochloride","Tetrahrdropapaverine Hydrochloride","1,2,3,4-Tetrahyd
ro-6,7-dimethoxy-1-veratryl-isoquinoline hydrochloride","1,2,3,4Tetrahydro6,7dimethoxy1veratrylisoquinoline hydrochloride",ISOQUINOLINE,1,2,3,4-TETRAHYDRO-6,4TETRAHYDRO6,7,T6004,S2367,"Tetrahydropapav
erine hydrochloride","Tetrahydropapaverine HCl"}

> <pdid>
PD062086

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{22944,16667431}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 44 45  0  0  0  0            999 V2000
   16.8963    0.7772    0.0000 C   0  0
   16.8989   -0.7228    0.0000 C   0  0
   15.6002   -1.4751    0.0000 C   0  0
   14.2989   -0.7273    0.0000 C   0  0
   13.0002   -1.4796    0.0000 C   0  0
   11.6990   -0.7319    0.0000 C   0  0
   10.4003   -1.4841    0.0000 C   0  0
   10.4029   -2.9841    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.3164   -2.2191    0.0000 C   0  0
   -1.3163   -2.2193    0.0000 C   0  0
   18.2002   -1.4705    0.0000 C   0  0
   19.4989   -0.7183    0.0000 C   0  0
   20.8002   -1.4660    0.0000 C   0  0
   22.0989   -0.7138    0.0000 C   0  0
   22.0962    0.7862    0.0000 C   0  0
   23.4002   -1.4615    0.0000 C   0  0
   24.6988   -0.7092    0.0000 C   0  0
   26.0001   -1.4570    0.0000 C   0  0
   26.0002   -2.9570    0.0000 C   0  0
   24.7012   -3.7071    0.0000 C   0  0
   27.2993   -3.7070    0.0000 C   0  0
   27.2993   -5.2070    0.0000 O   0  0
   28.5983   -2.9569    0.0000 C   0  0
   29.8974   -3.7069    0.0000 O   0  0
   28.5983   -1.4569    0.0000 C   0  0
   27.2992   -0.7070    0.0000 C   0  0
   25.9828    0.0121    0.0000 C   0  0
   28.6155    0.0123    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 16  1  0
 24 25  1  0
 24 26  1  0
  2 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  3
 35 36  1  0
 35 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 34  1  0
 42 43  1  0
 42 44  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24027

> <plate>
PLATE 008

> <well>
B10

> <supplier_cmpd_name>
Astaxanthin

> <ctcr_id>
6674

> <supplier_cmpd_id>
T3138

> <smiles>
CC(=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C(=O)C(O)CC1(C)C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)C(O)CC2(C)C

> <pd_targets>
{MAPT,PMP22,GMNN,LMNA,FTL,NFO,APEX1}

> <pathway_gtopdb>
{"Other cytosolic protein","Unclassified protein","Other nuclear protein",Enzyme,Protease,Hydrolase,"Cysteine protease","Cysteine protease CA clan","Cysteine protease C1A family"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Neuronal System","Developmental Biology","Cell Cycle","Vesicle-mediated transport","DNA Repair","Transmission across Chemical Synapses","Nervous system development",Mitotic,"Membrane Trafficking","B
ase Excision Repair","Neurotransmitter receptors and postsynaptic signal transmission","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Mitotic G1 phase and G1/S transition","M Phase"
,"trans-Golgi Network Vesicle Budding","Resolution of Abasic Sites (AP sites)","Activation of NMDA receptors and postsynaptic events","G1/S Transition","Mitotic Metaphase and Anaphase","Golgi Associat
ed Vesicle Biogenesis","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Post NMDA receptor activation events","Activation of the pre-replicative complex","Mitotic Anapha
se","PCNA-Dependent Long Patch Base Excision Repair","Activation of AMPK downstream of NMDARs","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{antioxidant}

> <synonyms>
{NSC635689,7542-45-2,7542452,"beta,beta-Carotene-4,4'-dione, 3,3'-dihydroxy-, (3S,3'S)-","beta,betaCarotene4,4'dione, 3,3'dihydroxy, (3S,3'S)",SMR000857136,Spectrum5_000658,Spectrum5000658,Spectrum5-0
00658,"Spectrum5 000658",SCHEMBL20046,BSPBio_002736,BSPBio002736,BSPBio-002736,"BSPBio 002736",MLS001332555,MLS001332556,MLS002153390,SPECTRUM1502235,CHEMBL1358053,SCHEMBL12390065,CCG-214054,CCG214054
,NSC-635689,T3138,1502235,Astaxanthin,ASTAXANTHIN}

> <pdid>
PD001346

> <targets>
{PPAR,Reactive Oxygen Species}

> <classes>
{Cell Cycle/DNA Damage,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{5368397}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 23 24  0  0  0  0            999 V2000
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 O   0  0
    0.0156   -5.9927    0.0000 C   0  0
    1.3110   -5.2364    0.0000 O   0  0
   -2.5795   -7.5040    0.0000 O   0  0
   -5.1828   -6.0130    0.0000 O   0  0
   -5.1932   -3.0131    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
    2.5951   -3.0031    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 13 15  1  0
 15 16  1  0
 12 17  1  0
 11 18  1  0
 10 19  1  0
  5 20  1  0
  4 21  1  0
  3 22  1  0
  1 23  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24028

> <plate>
PLATE 008

> <well>
B11

> <supplier_cmpd_name>
D-(+)-Trehalose dihydrate

> <ctcr_id>
13449

> <supplier_cmpd_id>
T3145

> <smiles>
C(C1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O

> <pd_targets>
{LGALS1,LGALS3,LGALS8,LGALS9}

> <pathway_gtopdb>
{"Other cytosolic protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Metabolism of proteins","Gene expression (Transcription)","Immune System","Post-translational protein modification","RNA Polymerase II Transcription","Cytokine Signaling in Immune system","Post-tran
slational protein phosphorylation","Generic Transcription Pathway","Signaling by Interleukins","Transcriptional regulation by RUNX1","Interleukin-2 family signaling","RUNX1 regulates transcription of 
genes involved in differentiation of myeloid cells"}

> <broad_targets>
{}

> <broad_moa>
{"pharmacological chaperone"}

> <synonyms>
{TREHALOS,".alpha.-D-Glucopyranoside, .alpha.-D-glucopyranosyl",".alpha.DGlucopyranoside, .alpha.Dglucopyranosyl",NSC2093,"D-(+)-Trehalose Anhydrous","D(+)Trehalose Anhydrous",1174299-27-4,1174299274,
"a,b-Trehalose","a,bTrehalose","Natural trehalose",.alpha.-Trehalose,.alpha.Trehalose,.alpha.-D-Trehalose,.alpha.DTrehalose,"Trehalose, alpha,alpha'-","Trehalose, alpha,alpha'",".alpha.,.alpha.-Trehal
ose",".alpha.,.alpha.Trehalose",NSC-2093,al,T2O2798,T3145,D-Trehalose,"D-(+)-Trehalose dihydrate"}

> <pdid>
PD017601

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{1143}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 36 39  0  0  1  0            999 V2000
    7.7846   -7.5149    0.0000 C   0  0
    9.0836   -8.2649    0.0000 C   0  0
    9.0836   -9.7649    0.0000 C   0  0
    7.7845  -10.5149    0.0000 C   0  0
    6.4855   -9.7648    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0  2  0  0  0
    6.4889   -5.2601    0.0000 C   0  0
    6.4894   -3.7601    0.0000 O   0  0
    7.7880   -6.0101    0.0000 O   0  0
    3.8912   -5.2578    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.4133    1.7530    0.0000 C   0  0
    1.8032    3.1233    0.0000 C   0  0
    0.3114    2.9665    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
    2.5536    4.4230    0.0000 C   0  0
    4.0444    4.5346    0.0000 C   0  0
    4.6946    5.8864    0.0000 C   0  0
    3.8489    7.1253    0.0000 C   0  0
    2.3532    7.0124    0.0000 C   0  0
    1.7031    5.6606    0.0000 C   0  0
    4.4990    8.4771    0.0000 O   0  0
    6.1903    5.9993    0.0000 O   0  0
    7.7845  -12.0149    0.0000 O   0  0
   10.3826  -10.5149    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 17  1  0
 23 26  1  0
 20 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 30 33  1  0
 29 34  1  0
  4 35  1  0
  3 36  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24029

> <plate>
PLATE 008

> <well>
C2

> <supplier_cmpd_name>
Salvianolic Acid C

> <ctcr_id>
13718

> <supplier_cmpd_id>
T3149

> <smiles>
c1cc(c(cc1C[C@H](C(=O)O)OC(=O)/C=C/c1c2cc(oc2c(cc1)O)c1cc(c(cc1)O)O)O)O

> <pd_targets>
{XDH}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"1.-.-.- Oxidoreductases"}

> <pathway_reactome>
{Metabolism,"Metabolism of nucleotides","Nucleobase catabolism","Purine catabolism"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Salvianolic acid C",115841-09-3,115841093,"Salvianolicacid C",UNII-I16H9Z53ZL,UNIII16H9Z53ZL,I16H9Z53ZL,CHEMBL4077922,C26H20O10,Salvianolic-acid-C,SalvianolicacidC,SCHEMBL19236216,CHEBI:140104,HY-N0
319,HYN0319,BDBM50233805,MFCD16660675,ZINC14690026,AKOS026674262,CS-0008886,CS0008886,X1225,Q272,T3149,"Salvianolic Acid C"}

> <pdid>
PD056445

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{13991590}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 22 24  0  0  1  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -2.5981    0.0000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0  2  0  0  0
   -5.2142    4.4679    0.0000 C   0  0
   -2.9179    4.8603    0.0000 C   0  0
   -3.4311    6.2698    0.0000 O   0  0
   -1.4406    4.6005    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  9  8  1  6
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15  9  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 17 19  2  0
 10 20  1  0
 20  6  1  0
 20 21  1  6
 21 22  1  0
 22  4  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24030

> <plate>
PLATE 008

> <well>
C3

> <supplier_cmpd_name>
Abietic Acid

> <ctcr_id>
6551

> <supplier_cmpd_id>
T3090

> <smiles>
CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(O)=O)[C@H]2CC1

> <pd_targets>
{LMNA,PDK1,PDK2,PDK3,PDK4,SLCO1B1,SLCO1B3}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,Transporter,Kinase,"Electrochemical transporter","Protein Kinase","SLC superfamily of solute carriers","Atypical protein kinase group","SLC21/SLCO family of organic ani
on transporting polypeptides","Atypical protein kinase PDHK subfamily"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLCO family of organic anion transporting polypeptides"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,Mitotic,"Metabolism of lipids","M Phase","Metabolism of steroids","Mitotic Metaphase and Anaphase","Bile acid and bile salt metabolism","Mitotic Anaphase","Recycling of bile a
cids and salts","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ABIETIC ACID",514-10-3,514103,"Sylvic acid",Abietate,"l-Abietic acid","lAbietic acid","Rosin Acid","7,13-Abietadien-18-oic acid","7,13Abietadien18oic acid","Kyselina abietova",MFCD03423567,"13-Isopr
opylpodocarpa-7,13-dien-15-oic acid","13Isopropylpodocarpa7,13dien15oic acid",UNII-V3DHX33184,UNIIV3DHX33184,"NSC 25149","Abieta-7,13-dien-18-oic acid","Abieta7,13dien18oic acid",C,T3090,NSC25149,"Abi
etic Acid"}

> <pdid>
PD001351

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{10569}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 15 17  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.6837   -4.3363    0.0000 C   0  0
   -4.1755   -4.1795    0.0000 C   0  0
   -5.0572   -5.3930    0.0000 O   0  0
   -4.7856   -2.8092    0.0000 C   0  0
   -3.9040   -1.5957    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15  6  1  0
 15  9  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24031

> <plate>
PLATE 008

> <well>
C4

> <supplier_cmpd_name>
Harmol

> <ctcr_id>
498

> <supplier_cmpd_id>
T3152

> <smiles>
Cc1nccc2c1[nH]c3cc(O)ccc23

> <pd_targets>
{RORC,HSD17B10,ALDH1A1,CYP2D6,LMNA,ACHE,KDM4E,CYP1A2,HPGD,DYRK1A,GLA,CASP1,CASP7,CYP3A4,CYP2C9,POLB,KMT2A,LEF,TP53,CYP2C19,DYRK2,HASPIN}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Other nuclear protein","Epigenetic regulator","Nuclear receptor",Oxidoreductase,"Cytochrome P450",Hydrolase,Eraser,Kinase,Protease,Reader,"Nuclear hormone receptor subf
amily 1","Cytochrome P450 family 2","Lysine demethylase","Cytochrome P450 family 1","Protein Kinase","Cysteine protease","Cytochrome P450 family 3",Bromodomain,"Metallo protease","Nuclear hormone rece
ptor subfamily 1 group F","Cytochrome P450 family 2D","Jumonji domain-containing","Cytochrome P450 family 1A","CMGC protein kinase group","Cysteine protease CD clan","Cysteine protease CA clan","Cytoc
hrome P450 family 3A","Cytochrome P450 family 2C","Metallo protease MAE clan","Other protein kinase group","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 2D6","Cytochrome P45
0 1A1","CMGC protein kinase DYRK family","Cysteine protease C14 family","Cysteine protease C1A family","Cytochrome P450 3A4","Cytochrome P450 2C9","Metallo protease M34 family","Cytochrome P450 2C19",
"Other protein kinase Haspin family","CMGC protein kinase Dyrk1 subfamily","CMGC protein kinase Dyrk2 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Cytochrome P450","Acetylcholine turnover","Chromatin modifying enzymes","Eicosanoid turnover","Kinases (EC 2.7.x.x)","Peptidases and proteinases","Catal
ytic receptors","1F. Retinoic acid-related orphans","CYP2 family: drug metabolising subset","1.14.11.- Histone demethylases","CYP1 family","Prostaglandin synthases","CMGC: Containing CDK",MAPK,GSK3,"C
LK families","CD: Cysteine (C) Peptidases","CYP3 family","2.1.1.43 Histone methyltransferases (HMTs)","Receptor kinases","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family",
"C14: Caspase","Other protein kinases","Dyrk1 subfamily","Dyrk2 subfamily","Haspin family"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"Cell Cycle","Programmed Cell Death","DNA Repair",Disease,"RNA Polymerase II Transcription","Metabolism of amino acids and derivatives","Biological oxidat
ions",Mitotic,"Metabolism of lipids",Apoptosis,"Base Excision Repair","Infectious disease","Cell Cycle Checkpoints","Generic Transcription Pathway","Branched-chain amino acid catabolism","Phase I - Fu
nctionalization of compounds","M Phase","Phospholipid metabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Mitotic G1 phase and G1/S transition","Sphingolipid metabolism","Intrinsi
c Pathway for Apoptosis","Resolution of Abasic Sites (AP sites)","Uptake and actions of bacterial toxins","G1/S DNA Damage Checkpoints","Transcriptional regulation by RUNX3","Ethanol oxidation","Cytoc
hrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","Glycerophospholipid biosynthesis","Biosynthesis of DHA-derived SPMs","G0 and Early G1","Glycosphingolipid metabolism","Transc
riptional Regulation by TP53","Apoptotic factor-mediated response","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Transcriptional regulation by RUNX1","Uptake and func
tion of anthrax toxins","p53-Dependent G1/S DNA damage checkpoint","RUNX3 Regulates Immune Response and Cell Migration",Xenobiotics,"Mitotic Anaphase","Synthesis of PC","Biosynthesis of D-series resol
vins","TP53 Regulates Transcription of Cell Death Genes","Cytochrome c-mediated apoptotic response","Biosynthesis of maresins","PCNA-Dependent Long Patch Base Excision Repair","RUNX1 regulates genes i
nvolved in megakaryocyte differentiation and platelet function","p53-Dependent G1 DNA Damage Response","Regulation of TP53 Activity","CYP2E1 reactions","Nuclear Envelope (NE) Reassembly","Aromatic ami
nes can be N-hydroxylated or N-dealkylated by CYP1A2","TP53 Regulates Transcription of Caspase Activators and Caspases","Activation of caspases through apoptosome-mediated cleavage","Biosynthesis of m
aresin-like SPMs","Stabilization of p53","Regulation of TP53 Activity through Phosphorylation","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Harmol,487-03-6,487036,"1-methyl-9H-pyrido(3,4-b)indol-7-ol","1methyl9Hpyrido(3,4b)indol7ol","9H-Pyrido(3,4-b)indol-7-ol, 1-methyl-","9HPyrido(3,4b)indol7ol, 1methyl",1-Methyl-9H-beta-carbolin-7-ol,1
Methyl9Hbetacarbolin7ol,"NSC 72292","1-methyl-2,9-dihydropyrido(3,4-b)indol-7-one","1methyl2,9dihydropyrido(3,4b)indol7one",MLS000736795,1-methylbeta-carbolin-7-ol,1methylbetacarbolin7ol,UNII-7PQ075MC
A6,UNII7PQ075MCA6,1-,1,T3152,NSC72292}

> <pdid>
PD001187

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{68094}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 35 39  0  0  0  0            999 V2000
    6.4966    0.7465    0.0000 C   0  0
    6.4963   -0.7535    0.0000 O   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    6.4924   -3.7566    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3032   -3.7490    0.0000 O   0  0
   -3.8978    3.7504    0.0000 C   0  0
   -5.1957    2.9983    0.0000 O   0  0
   -6.4960    3.7463    0.0000 C   0  0
   -7.7938    2.9942    0.0000 C   0  0
   -9.0940    3.7421    0.0000 C   0  0
  -10.3919    2.9901    0.0000 O   0  0
   -9.0964    5.2421    0.0000 C   0  0
   -7.7986    5.9942    0.0000 C   0  0
   -7.8010    7.4942    0.0000 O   0  0
   -6.4983    5.2463    0.0000 C   0  0
   -5.2005    5.9983    0.0000 C   0  0
   -5.2029    7.4983    0.0000 O   0  0
   -3.9003    5.2504    0.0000 C   0  0
   -2.6025    6.0025    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 18 19  1  0
 19 10  1  0
 19 20  1  0
 20 21  1  0
 15 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 24  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 22  1  0
 34 35  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24032

> <plate>
PLATE 008

> <well>
C5

> <supplier_cmpd_name>
Silymarin

> <ctcr_id>
3395

> <supplier_cmpd_id>
T6670

> <smiles>
COc1cc(ccc1O)C2Oc3ccc(cc3OC2CO)C4Oc5cc(O)cc(O)c5C(=O)C4O

> <pd_targets>
{CYP2C9,SLC2A4,HIF1A,F2,CA4,LMNA,CA2,CA9,CA12,HSD17B10,MAPT,ALDH1A1,ALOX15,CYP3A4,ABCB1A,CA15,CA3,TSHR,HPGD,GAA,CA6,CA7,LEF,XDH,CA5A,CA5B,PLAU,PRSS1,PRSS2,PRSS3,CA1,CA13,CA14,SLCO1B3,SLCO1B1,SLCO2B1,P
PO2}

> <pathway_gtopdb>
{Enzyme,Transporter,"Transcription factor","Other nuclear protein","Other cytosolic protein","Membrane receptor","Cytochrome P450","Electrochemical transporter",Protease,Lyase,Oxidoreductase,"Primary 
active transporter","Family A G protein-coupled receptor",Hydrolase,"Cytochrome P450 family 2","SLC superfamily of solute carriers","Serine protease","Cysteine protease","Cytochrome P450 family 3","AT
P-binding cassette","Peptide receptor (family A GPCR)","Metallo protease","Cytochrome P450 family 2C","SLC02 family of hexose and sugar alcohol transporters","Serine protease PA clan","Cysteine protea
se CA clan","Cytochrome P450 family 3A","ABCB subfamily","Glycohormone receptor","Metallo protease MAE clan","SLC21/SLCO family of organic anion transporting polypeptides","Cytochrome P450 2C9","Serin
e protease S1A subfamily","Cysteine protease C1A family","Cytochrome P450 3A4","Metallo protease M34 family"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Cytochrome P450","SLC superfamily of solute carriers","Peptidases and proteinases","Carbonic anhydrases","Eicosanoid turnover","ATP-binding cassette transporter family
","G protein-coupled receptors","3.2.1.- Glycosidases","1.-.-.- Oxidoreductases","CYP2 family: drug metabolising subset","SLC2 family of hexose and sugar alcohol transporters","PA: Serine (S) Peptidas
es",Lipoxygenases,"CYP3 family","ABCB subfamily","Glycoprotein hormone receptors","Prostaglandin synthases","SLCO family of organic anion transporting polypeptides","Class I transporters","S1: Chymotr
ypsin"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Cellular responses to external stimuli",Disease,"Cell Cycle","Neuronal System","Immune System","Biological oxidations","SLC-mediated transmembrane transport
","Cellular responses to stress","Diseases of hemostasis","O2/CO2 exchange in erythrocytes",Mitotic,"Reversible hydration of carbon dioxide","Metabolism of amino acids and derivatives","Transmission a
cross Chemical Synapses","Metabolism of lipids","Infectious disease","Diseases of metabolism","Metabolism of nucleotides","Innate Immune System","Cytokine Signaling in Immune system","Phase I - Functi
onalization of compounds","Cellular hexose transport","Cellular response to hypoxia","Defects of contact activation system (CAS) and kallikrein/kinin system (KKS)","Erythrocytes take up carbon dioxide
 and release oxygen","M Phase","Branched-chain amino acid catabolism","Neurotransmitter receptors and postsynaptic signal transmission","Biosynthesis of specialized proresolving mediators (SPMs)","Lei
shmania infection","Diseases of carbohydrate metabolism","Uptake and actions of bacterial toxins","Nucleobase catabolism","Neutrophil degranulation","Signaling by Interleukins","Metabolism of steroids
","Transport of vitamins",nucleosides,"and related molecules","Cytochrome P450 - arranged by substrate type","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Defective facto
r VIII causes hemophilia A","Mitotic Metaphase and Anaphase","Regulation of gene expression by Hypoxia-inducible Factor","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","Bio
synthesis of DPA-derived SPMs","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival","Glycogen storage diseases","Uptake and function of anthrax toxins","Purine catabolism","Int
erleukin-12 family signaling","Bile acid and bile salt metabolism","Transport of organic anions",Xenobiotics,"Defective F8 cleavage by thrombin","Mitotic Anaphase","Post NMDA receptor activation event
s","Biosynthesis of DPAn-3 SPMs","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of D-series resolvins","Glycogen storage disease type II 
(GAA)","Interleukin-12 signaling","Recycling of bile acids and salts","CYP2E1 reactions","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived pr
otectins and resolvins","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines production","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulatio
n","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{EBD2217055,FT-0775412,FT0775412,FT-0775413,FT0775413,SW219354-1,SW2193541,Isosilybin,Isosilybinin,72581-71-6,72581716,"Silymarin (Silybin B)","Silymarin - Silybin B","Silymarin  Silybin B","Isosilybi
n (A + B mixture)",SCHEMBL972938,Q-100795,Q100795,HMS3651O20,BCP13563,s2358,AKOS015902478,CCG-269566,CCG269566,581I716,T6670,T3797,S2358,Silymarin}

> <pdid>
PD000541

> <targets>
{"",Others}

> <classes>
{Others}

> <pubchem_cids>
{3085830}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -7.7942    1.4999    0.0000 O   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -7.7934   -1.5031    0.0000 C   0  0
   -7.7912   -3.0040    0.0000 C   0  0
   -9.0894   -3.7571    0.0000 C   0  0
   -9.0873   -5.2571    0.0000 C   0  0
  -10.3898   -3.0093    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3070   -5.2502    0.0000 C   0  0
    2.6071   -5.9984    0.0000 C   0  0
    0.0093   -6.0025    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 13 19  1  0
 19 20  1  0
 19 21  2  0
 21  9  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24  7  1  0
 24 25  2  0
 25  3  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24033

> <plate>
PLATE 008

> <well>
C6

> <supplier_cmpd_name>
Mangostin

> <ctcr_id>
4016

> <supplier_cmpd_id>
T1717

> <smiles>
COc1c(O)cc2Oc3cc(O)c(CC=C(C)C)c(O)c3C(=O)c2c1CC=C(C)C

> <pd_targets>
{SMPD1,ALOX12,HSD17B10,MAPT,RORC,IDH1,NANH,KMT2A,MEN1,CYP3A4,GAA,MGAM,MGAM2,SI,MARK4,CYP19A1,RELA,PTPN1,ALOX15,USP2,CYP2C9,ALDH1A1,TP53,CYP2D6,FASN,KDM4E,CYP2C19,LEF,HPGD,CGAS,NUDT1,PDE4D}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Transcription factor","Epigenetic regulator",Hydrolase,Oxidoreductase,"Nuclear receptor",Reader,Protease,"Cytochrome P450",Kinase,Phosphatase,Transferase,Eraser,Phos
phodiesterase,"Nuclear hormone receptor subfamily 1",Bromodomain,"Cysteine protease","Cytochrome P450 family 3","Protein Kinase","Cytochrome P450 family 19","Protein Phosphatase","Cytochrome P450 fami
ly 2","Lysine demethylase","Metallo protease","Phosphodiesterase 4","Nuclear hormone receptor subfamily 1 group F","Cysteine protease CA clan","Cytochrome P450 family 3A","CAMK protein kinase group","
Cytochrome P450 family 19A","Tyrosine protein phosphatase","Cytochrome P450 family 2C","Cytochrome P450 family 2D","Jumonji domain-containing","Metallo protease MAE clan","Phosphodiesterase 4D","Nucle
ar hormone receptor subfamily 1 group F member 3","Cysteine protease C1A family","Cytochrome P450 3A4","CAMK protein kinase CAMK1 family","Cytochrome P450 19A1","Cysteine protease C19 family","Cytochr
ome P450 2C9","Cytochrome P450 2D6","Cytochrome P450 2C19","Metallo protease M34 family","CAMK protein kinase MARK subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Ceramide turnover","Eicosanoid turnover","Nuclear hormone receptors","1.1.1.42 Isocitrate dehydrogenases","Cytochrome P450","Kinases (EC 2.7.x.x)",Phosphatases,"Peptidases and prot
einases","2.3.1.-  Acyltransferases","Chromatin modifying enzymes","Cyclic nucleotide turnover/signalling","Sphingomyelin phosphodiesterase",Lipoxygenases,"1F. Retinoic acid-related orphans","CYP3 fam
ily","CAMK: Calcium/calmodulin-dependent protein kinases",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","Protein tyrosine phosphatases non-receptor type (PTPN)","CA: Cysteine (C) Peptidases","CYP2 fami
ly: drug metabolising subset","1.14.11.- Histone demethylases","Prostaglandin synthases","Cyclic GMP-AMP synthase",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)","CAMK-like (CAMKL) family","C19: 
Ubiquitin-specific protease","MARK subfamily"}

> <pathway_reactome>
{Metabolism,"Neuronal System","Gene expression (Transcription)","Organelle biogenesis and maintenance","Immune System","Cell Cycle",Disease,"Signal Transduction","Metabolism of lipids","Metabolism of 
amino acids and derivatives","Transmission across Chemical Synapses","RNA Polymerase II Transcription","Metabolism of vitamins and cofactors","Cilium Assembly","Biological oxidations","Innate Immune S
ystem","Cell Cycle Checkpoints","Infectious disease","Metabolism of nucleotides","Signaling by GPCR","Sphingolipid metabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-cha
in amino acid catabolism","Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway","Metabolism of cofactors","Anchoring of the basal body to the plasma membran
e","Phase I - Functionalization of compounds","Toll-like Receptor Cascades","G1/S DNA Damage Checkpoints","Metabolism of steroids","Uptake and actions of bacterial toxins","Cytosolic sensors of pathog
en-associated DNA","Nucleobase catabolism","GPCR downstream signalling","Glycosphingolipid metabolism","Biosynthesis of DPA-derived SPMs","Activation of NMDA receptors and postsynaptic events","Transc
riptional regulation by RUNX3","NADPH regeneration","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Toll Like Receptor 5 (TLR5) Cascade","Transcriptional Regulation 
by MECP2","Transcriptional Regulation by TP53","Ethanol oxidation","p53-Dependent G1/S DNA damage checkpoint","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Uptake and function of anthrax 
toxins","STING mediated induction of host immune responses","Purine catabolism","G alpha (i) signalling events","Biosynthesis of DPAn-3 SPMs","Post NMDA receptor activation events","RUNX3 Regulates Im
mune Response and Cell Migration","Biosynthesis of maresins","Endogenous sterols","MyD88 cascade initiated on plasma membrane","MECP2 regulates neuronal receptors and channels","Regulation of TP53 Act
ivity",Xenobiotics,"p53-Dependent G1 DNA Damage Response","Activation of gene expression by SREBF (SREBP)","Biosynthesis of D-series resolvins","Phosphate bond hydrolysis by NUDT proteins","Opioid Sig
nalling","Biosynthesis of DPAn-3-derived maresins","Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-like SPMs","TAK1 activates NFkB by phosphorylation and activation of IKKs complex"
,"Biosynthesis of DPAn-3-derived protectins and resolvins","Regulation of TP53 Expression and Degradation","CYP2E1 reactions","Stabilization of p53","DARPP-32 events","Regulation of TP53 Degradation",
"Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{alpha-Mangostin,alphaMangostin,Mangostin,6147-11-1,6147111,"1,3,6-Trihydroxy-7-methoxy-2,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one","1,3,6Trihydroxy7methoxy2,8bis(3methylbut2en1yl)9Hxanthen9one",
Mangostine,"Alpha-Mangostin, 95","AlphaMangostin, 95",NSC27593,NSC30552,NSC-30552,UNII-U6RIV93RU1,UNIIU6RIV93RU1,U6RIV93RU1,CHEMBL323197,CHEBI:67547,1,3,6-trihydroxy,6trihydroxy,T1717,1504015,"NSC 305
52",alpha-MANGOSTIN,MANGOSTIN}

> <pdid>
PD000768

> <targets>
{Apoptosis,Bacterial,Fungal,Reactive Oxygen Species,Virus Protease}

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

> <pubchem_cids>
{5281650}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 28 32  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    2.7140    1.2135    0.0000 C   0  0  2  0  0  0
    3.5957    0.0000    0.0000 C   0  0
    2.7140   -1.2135    0.0000 C   0  0
    3.1761    2.6414    0.0000 C   0  0
    2.2610    3.8236    0.0000 C   0  0
    2.8301    5.2115    0.0000 C   0  0
    4.3165    5.4126    0.0000 C   0  0
    4.8856    6.8005    0.0000 O   0  0
    5.2339    4.2259    0.0000 O   0  0
    4.6649    2.8380    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0  1  0  0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 O   0  0
   -2.5981    0.0000    0.0000 C   0  0
    1.4540    2.2420    0.0000 C   0  0
    1.4540   -2.2420    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  3  6  1  1
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12  6  2  0
  2 13  1  0
 13 14  1  0
 15 14  1  1
 15 16  1  0
 16  1  1  0
 16 17  1  6
 17 18  1  0
 19 18  1  6
 19 20  1  0
 20 15  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 23 25  1  1
 20 26  1  1
  2 27  1  1
  1 28  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24034

> <plate>
PLATE 008

> <well>
C7

> <supplier_cmpd_name>
Bufalin

> <ctcr_id>
12702

> <supplier_cmpd_id>
T1719

> <smiles>
[C@@]12([C@@]([C@H](CC2)c2ccc(=O)oc2)(CC[C@H]2[C@H]1CC[C@H]1[C@@]2(CC[C@@H](C1)O)C)C)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{bufalin,465-21-4,465214,UNII-U549S98QLW,UNIIU549S98QLW,"3,14-Dihydroxy-bufa-20,22-dienolide","3,14Dihydroxybufa20,22dienolide",U549S98QLW,CHEBI:517248,"3-beta,14-Dihydroxy-5-beta-bufa-20,22-dienolide
","3beta,14Dihydroxy5betabufa20,22dienolide","3beta,14beta-dihydroxy-5beta-bufa-20,22-dienolide","3beta,14betadihydroxy5betabufa20,22dienolide","Ch'an su",BUF,"NSC 89595","BRN 5141601",(3beta,5,T1719,
Bufalin}

> <pdid>
PD017215

> <targets>
{Na+/K+-ATPase}

> <classes>
{"Membrane transporter/Ion channel"}

> <pubchem_cids>
{9547215}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 42 46  0  0  0  0            999 V2000
   -1.2769   -5.8600    0.0000 C   0  0
   -0.4957   -4.5795    0.0000 C   0  0
    1.0386   -4.4615    0.0000 C   0  0
    2.0398   -5.5752    0.0000 C   0  0
    1.5760   -7.0025    0.0000 C   0  0
    2.5796   -8.1185    0.0000 C   0  0
    2.1160   -9.5451    0.0000 O   0  0
    4.0469   -7.8071    0.0000 O   0  0
    1.3219   -2.9979    0.0000 C   0  0
    2.6438   -2.3134    0.0000 C   0  0
    2.9979   -0.8734    0.0000 C   0  0
    1.8885    0.1888    0.0000 N   0  0
    2.6202    1.5580    0.0000 C   0  0
    2.3134    2.6202    0.0000 C   0  0
    1.2747    2.9507    0.0000 C   0  0
    0.0236    1.9593    0.0000 N   0  0
   -1.2275    2.9507    0.0000 C   0  0
   -2.7619    2.5258    0.0000 C   0  0
   -3.1159    1.0623    0.0000 C   0  0
   -2.1717    0.0000    0.0000 N   0  0
   -2.9979   -1.4636    0.0000 C   0  0
   -2.5494   -2.9035    0.0000 C   0  0
   -1.0623   -3.2340    0.0000 C   0  0
    0.0944   -2.1717    0.0000 N   0  0
   -4.5559   -1.0150    0.0000 C   0  0
   -5.7633   -1.8998    0.0000 C   0  0
   -7.1363   -1.2958    0.0000 C   0  0
   -4.5559    0.5193    0.0000 C   0  0
   -5.7896    1.3726    0.0000 C   0  0
   -0.7554    4.4143    0.0000 C   0  0
   -1.6377    5.6245    0.0000 C   0  0
   -1.0308    6.9962    0.0000 C   0  0
    0.8026    4.4143    0.0000 C   0  0
    1.6856    5.6269    0.0000 C   0  0
    4.1310    1.2983    0.0000 C   0  0
    5.1959    2.3547    0.0000 C   0  0
    4.3434    0.0000    0.0000 C   0  0
    5.7429   -0.5392    0.0000 C   0  0
    6.9101    0.4043    0.0000 C   0  0
    8.3111   -0.1338    0.0000 C   0  0
    9.4776    0.8092    0.0000 O   0  0
    8.5450   -1.6154    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  3  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23  2  1  0
 23 24  1  0
 24  9  1  0
 21 25  1  0
 25 26  1  0
 26 27  2  0
 25 28  2  0
 28 19  1  0
 28 29  1  0
 17 30  2  0
 30 31  1  0
 31 32  2  0
 30 33  1  0
 33 15  2  0
 33 34  1  0
 13 35  1  0
 35 36  1  0
 35 37  2  0
 37 11  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24035

> <plate>
PLATE 008

> <well>
C8

> <supplier_cmpd_name>
Protoporphyrin IX

> <ctcr_id>
1681

> <supplier_cmpd_id>
T1192

> <smiles>
CC1=C(CCC(=O)O)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)c(C=C)c5C)c(C=C)c4C)c(C)c3CCC(=O)O

> <pd_targets>
{HSPD1,HSPE1,GROES,GROL}

> <pathway_gtopdb>
{"Other cytosolic protein","Unclassified protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ZINC26671872,ZINC100028757,ZINC100235333,1501111,"PROTOPORPHYRIN IX"}

> <pdid>
PD069374

> <targets>
{Endogenous Metabolite}

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

> <pubchem_cids>
{408895}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 10  8  0  0  0  0            999 V2000
    6.8954   -1.7782    0.0000 Cl  0  0
    4.3954   -1.7782    0.0000 Cl  0  0
    1.8949   -4.8318    0.0000 N   0  0
    1.0157   -3.6164    0.0000 C   0  0
    1.6281   -2.2462    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 N   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24036

> <plate>
PLATE 008

> <well>
C9

> <supplier_cmpd_name>
Histamine

> <ctcr_id>
1227

> <supplier_cmpd_id>
T0965

> <smiles>
Cl.Cl.NCCc1[nH]cnc1

> <pd_targets>
{HRH2,HRH4,HRH3,HRH1,TSHR,FFP,HTR7,TAAR1,LMNA,CA1,CA7,CA5A}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Other nuclear protein","Family A G protein-coupled receptor",Transferase,Lyase,"Small molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","Monoamine rece
ptor","Glycohormone receptor","Histamine receptor","Serotonin receptor","Trace amine receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Carbonic anhydrases","Histamine receptors","Glycoprotein hormone receptors","5-Hydroxytryptamine receptors","Trace amine receptor"}

> <pathway_reactome>
{Disease,"Signal Transduction","Cell Cycle","Immune System",Metabolism,"Infectious disease","Signaling by GPCR",Mitotic,"Cytokine Signaling in Immune system","Reversible hydration of carbon dioxide","
Leishmania infection","GPCR ligand binding","M Phase","Signaling by Interleukins","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","Mitotic Metaphase and Anaphase","Int
erleukin-12 family signaling","Anti-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors","Mitotic Anaphase","Interleukin-12 signaling","ADORA2B mediated anti
-inflammatory cytokines production","Histamine receptors","Nuclear Envelope (NE) Reassembly","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","Initiation of Nuclear
 Envelope (NE) Reformation"}

> <broad_targets>
{HRH1,HRH2,HRH3,HRH4}

> <broad_moa>
{"histamine receptor agonist"}

> <synonyms>
{"histamine dihcl",Bichlorhydrated'Histamine,"Histamine dihydrochloride",56-92-8,56928,"Histamine 2HCl","2-(1H-Imidazol-4-yl)ethanamine dihydrochloride","2(1HImidazol4yl)ethanamine dihydrochloride","1
H-Imidazole-4-ethanamine dihydrochloride","1HImidazole4ethanamine dihydrochloride","1H-Imidazole-4-ethanamine, dihydrochloride","1HImidazole4ethanamine, dihydrochloride",per,T6534,T0965,S4118,1500331,
Histamine,"HISTAMINE DIHYDROCHLORIDE"}

> <pdid>
PD012019

> <targets>
{"Histamine Receptor"}

> <classes>
{"Neuronal Signaling","H receptor agonist","induces edema in mammalian tissues; gastric secretion stimulant"}

> <pubchem_cids>
{57504843,11309913,5818,57501470}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12  6  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24037

> <plate>
PLATE 008

> <well>
C10

> <supplier_cmpd_name>
Synephrine

> <ctcr_id>
3322

> <supplier_cmpd_id>
T1287

> <smiles>
CNCC(O)c1ccc(O)cc1

> <pd_targets>
{AMPC,THPO,ALDH1A1,BLM,CHRM1,SMN1,HTR1A,NMUR2,HIF1A,CYP2C9}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Membrane receptor","Epigenetic regulator",Hydrolase,Oxidoreductase,"Family A G protein-coupled receptor",Reader,"Small molecule receptor (family A GPCR)","Methyl-lysine
/arginine binding protein","Peptide receptor (family A GPCR)","Monoamine receptor","Tudor domain","Short peptide receptor (family A GPCR)","Acetylcholine receptor","Serotonin receptor","Neuromedin U r
eceptor","Transcription factor","Cytochrome P450","Cytochrome P450 family 2","Cytochrome P450 family 2C","Cytochrome P450 2C9"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Acetylcholine receptors (muscarinic)","5-Hydroxytryptamine receptors","Neuromedin U receptors",Enzymes,"Cytochrome P450","CYP2 family: drug metabolising subse
t"}

> <pathway_reactome>
{Hemostasis,Metabolism,"DNA Repair","Signal Transduction","Metabolism of RNA","Platelet activation","signaling and aggregation","Biological oxidations","DNA Double-Strand Break Repair","Signaling by G
PCR","Metabolism of non-coding RNA","Platelet Aggregation (Plug Formation)","Phase I - Functionalization of compounds","Homology Directed Repair","GPCR ligand binding","snRNP Assembly","Ethanol oxidat
ion","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Class A/1 (Rhodopsin-like receptors)","HDR through Homologous Recombination (HRR)","Amine ligand-binding receptors",
"Peptide ligand-binding receptors","Homologous DNA Pairing and Strand Exchange","Muscarinic acetylcholine receptors","Serotonin receptors","Presynaptic phase of homologous DNA pairing and strand excha
nge","Cellular responses to external stimuli","Cellular responses to stress","Cellular response to hypoxia","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Cytochrome P450 
- arranged by substrate type",Xenobiotics,"CYP2E1 reactions"}

> <broad_targets>
{ADRA1A}

> <broad_moa>
{"adrenergic receptor agonist"}

> <synonyms>
{Synephrine,Oxedrine,94-07-5,94075,p-Synephrine,pSynephrine,Parasympatol,Sympaethamine,Sympatol,Sympaethamin,Analeptin,Simpatol,Simpalon,Synephrin,Synthenate,(+/-)-Synephrine,(+/)Synephrine,Sympathol,
p-Oxedrine,pOxedrine,4-(1-Hydroxy-2-(methylamino)ethyl)phenol,4(1Hydroxy2(methylamino)ethyl)phenol,Ethaphene,DL-SYNEPHRINE,DLSYNEPHRINE,T1287,S2362,SAM001246896,Prestw-1088,CPD000059111,"(+,-)-Synephr
ine"}

> <pdid>
PD000201

> <targets>
{Androgen Receptor,Adrenergic Receptor,Endogenous Metabolite}

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

> <pubchem_cids>
{7172}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 39 43  0  0  1  0            999 V2000
    5.1654   -2.7475    0.0000 C   0  0
    5.4205   -1.2693    0.0000 C   0  0
    6.8283   -0.7515    0.0000 O   0  0
    4.2669   -0.3092    0.0000 O   0  0
    2.7600   -0.3100    0.0000 C   0  0  1  0  0  0
    3.4900    0.9500    0.0000 C   0  0
    4.7600    0.2300    0.0000 O   0  0
    4.0400   -1.0400    0.0000 C   0  0  2  0  0  0
    4.0400   -2.4900    0.0000 C   0  0
    2.7600   -3.2200    0.0000 C   0  0  1  0  0  0
    2.7575   -4.7200    0.0000 O   0  0
    1.4900   -2.4900    0.0000 C   0  0  2  0  0  0
    1.4875   -3.9900    0.0000 C   0  0
    1.4900   -1.0400    0.0000 C   0  0  2  0  0  0
    0.2100   -0.3100    0.0000 C   0  0  2  0  0  0
    0.2081    1.1912    0.0000 O   0  0
    1.5064    1.9441    0.0000 C   0  0
    2.8067    1.1962    0.0000 O   0  0
    1.5045    3.4449    0.0000 C   0  0
    2.8011    4.1993    0.0000 C   0  0
    2.7961    5.6993    0.0000 C   0  0
    1.4946    6.4450    0.0000 C   0  0
    0.1980    5.6907    0.0000 C   0  0
    0.2030    4.1907    0.0000 C   0  0
   -1.0600   -1.0400    0.0000 C   0  0  2  0  0  0
   -1.0600    0.4600    0.0000 O   0  0
   -2.3300   -0.3100    0.0000 C   0  0
   -3.6100   -1.0400    0.0000 C   0  0  2  0  0  0
   -4.9070   -0.2866    0.0000 O   0  0
   -3.6100   -2.4900    0.0000 C   0  0
   -2.3300   -3.2200    0.0000 C   0  0
   -1.0600   -2.4900    0.0000 C   0  0  1  0  0  0
   -1.0600   -0.9900    0.0000 O   0  0
    0.2100   -3.2200    0.0000 C   0  0
    0.2075   -4.7200    0.0000 O   0  0
   -2.0200    0.2800    0.0000 C   0  0
   -0.9882    1.3687    0.0000 C   0  0
   -3.4648    0.6831    0.0000 C   0  0
   -4.9070   -3.2434    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  5  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  6
 14 12  1  6
 14  5  1  0
 14 15  1  0
 15 16  1  1
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 15 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  1  1
 32 34  1  0
 34 12  1  0
 34 35  2  0
 31 36  1  0
 36 25  1  0
 36 37  1  0
 36 38  1  0
 30 39  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24038

> <plate>
PLATE 008

> <well>
C11

> <supplier_cmpd_name>
10-Deacetylbaccatin III

> <ctcr_id>
7585

> <supplier_cmpd_id>
T2197

> <smiles>
CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](O)C(=C([C@@H](O)C3=O)C5(C)C)C

> <pd_targets>
{AMPC}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"antitumor agent"}

> <synonyms>
{0DEACETYLBACCATINII,"7-Epi-10-deacetylbaccatin III","7Epi10deacetylbaccatin III","7-epi-10-Deacetyl Baccatin III","7epi10Deacetyl Baccatin III",71629-92-0,71629920,10-DEACETYLBACCATIN-III,10DEACETYLB
ACCATINIII,7-epi-10-DAB,7epi10DAB,"10-DAB (10-Deacetylbaccatin)","10DAB (10Deacetylbaccatin)",DTXSID80432123,ZINC77286371,SW219049-1,SW2190491,T2197,S2409,"10-Deacetylbaccatin III",10-Deacetylbaccatin
-III}

> <pdid>
PD012455

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{9872117}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 20 21  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
   -3.8915   -3.7585    0.0000 C   0  0  1  0  0  0
   -3.8863   -5.2585    0.0000 C   0  0  2  0  0  0
   -2.5847   -6.0040    0.0000 C   0  0  1  0  0  0
   -1.2883   -5.2495    0.0000 C   0  0  2  0  0  0
   -1.2935   -3.7495    0.0000 O   0  0
    0.0125   -5.9981    0.0000 C   0  0
    0.0156   -7.4981    0.0000 O   0  0
   -2.5795   -7.5040    0.0000 O   0  0
   -5.1828   -6.0130    0.0000 O   0  0
   -5.1932   -3.0131    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  9  8  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 13 15  1  6
 15 16  1  0
 12 17  1  1
 11 18  1  6
 10 19  1  1
  4 20  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24039

> <plate>
PLATE 008

> <well>
D2

> <supplier_cmpd_name>
Orcinol glucoside

> <ctcr_id>
13171

> <supplier_cmpd_id>
T2771

> <smiles>
Cc1cc(cc(c1)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Orcinol glucoside",21082-33-7,21082337,Sakakin,SCHEMBL2997824,CHEMBL2425246,orcinol-O-beta-d-glucopyranoside,orcinolObetadglucopyranoside,HY-N0008,HYN0008,MFCD06794970,ZINC31158791,AKOS037514763,"Sa
kakin, >=95 (LC/MS-ELSD)","Sakakin, >=95 (LC/MSELSD)",MCULE-8759016870,MCULE8759016870,NCGC00384645-01,NCGC0038464501,CS-0007089,CS0007089,N2261,beta-,beta,T2771}

> <pdid>
PD056384

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{12315192}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 45 49  0  0  1  0            999 V2000
    1.2935   -3.7495    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    3.8915   -3.7585    0.0000 C   0  0  1  0  0  0
    3.8864   -5.2585    0.0000 C   0  0  2  0  0  0
    2.5847   -6.0040    0.0000 C   0  0  1  0  0  0
    1.2883   -5.2495    0.0000 C   0  0  1  0  0  0
   -0.0125   -5.9981    0.0000 C   0  0
   -0.0155   -7.4981    0.0000 O   0  0
    2.5796   -7.5040    0.0000 O   0  0
    5.1828   -6.0130    0.0000 O   0  0
    5.1932   -3.0130    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0  2  0  0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  1  0  0  0
   -3.8971   -0.7500    0.0000 C   0  0  1  0  0  0
   -4.9928   -1.7666    0.0000 C   0  0  2  0  0  0
   -4.3739   -3.1330    0.0000 C   0  0
   -2.8831   -2.9666    0.0000 C   0  0
   -6.4614   -1.4696    0.0000 C   0  0  1  0  0  0
   -7.4537   -2.5945    0.0000 O   0  0
   -6.9402   -0.0472    0.0000 C   0  0
   -8.4112    0.2503    0.0000 C   0  0
   -8.8900    1.6727    0.0000 C   0  0
  -10.3611    1.9702    0.0000 C   0  0
  -10.8396    3.3918    0.0000 C   0  0
  -11.3533    0.8453    0.0000 C   0  0
   -7.9318   -1.1730    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -1.7840   -2.0807    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -1.7500    0.0000 C   0  0
   -1.2991    2.2500    0.0000 C   0  0
    3.8971    3.7500    0.0000 O   0  0
    2.5627    0.0004    0.0000 C   0  0
    3.8791    2.2803    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  1
  7  8  1  0
  5  9  1  6
  4 10  1  1
  3 11  1  6
  2 12  1  1
 13 12  1  1
 13 14  1  0
 14 15  1  6
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 23 22  1  1
 23 24  1  0
 24 25  1  6
 25 26  1  0
 26 22  1  0
 24 27  1  0
 27 28  1  1
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  3
 32 33  1  0
 32 34  1  0
 27 35  1  0
 23 36  1  0
 36 37  1  0
 20 37  1  6
 36 38  1  6
 22 39  1  1
 21 40  1  0
 40 13  1  0
 21 41  1  6
 19 42  1  6
 16 43  1  6
 15 44  1  0
 15 45  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24040

> <plate>
PLATE 008

> <well>
D3

> <supplier_cmpd_name>
Ginsenoside Rh1

> <ctcr_id>
11896

> <supplier_cmpd_id>
T2932

> <smiles>
O1[C@H]([C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O)O[C@@H]1[C@H]2C([C@H](CC[C@@]2([C@@H]2[C@]([C@]3([C@@H]([C@H](CC3)[C@@](O)(CCC=C(C)C)C)[C@@H](C2)O)C)(C1)C)C)O)(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Ginsenoside Rh1",63223-86-9,63223869,"20(S)-Ginsenoside Rh1","20(S)Ginsenoside Rh1",UNII-XBR6F7G8FU,UNIIXBR6F7G8FU,XBR6F7G8FU,"Sanchinoside B2",MFCD09951797,ginsenoside-Rh1,ginsenosideRh1,"ginsenosi
de Rh(1)","ginsenoside G-Rh(1)","ginsenoside GRh(1)",C36H62O9,"GINSENOSIDE RH 1","(20S)-ginsenoside Rh1","(20S)ginsenoside Rh1",BIDD:ER0183,CHEM,T3793,T2932,"(20R)-Ginsenoside Rh1"}

> <pdid>
PD056340

> <targets>
{IL Receptor,PPAR,TNF Receptor,Endogenous Metabolite,Interleukin Related}

> <classes>
{Apoptosis,Cell Cycle/DNA Damage,Immunology/Inflammation,Metabolic Enzyme/Protease}

> <pubchem_cids>
{12855920}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 30 35  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.8256    0.9670    0.0000 O   0  0
   -3.1375    2.4342    0.0000 C   0  0  1  0  0  0
   -4.2511    3.4361    0.0000 C   0  0
   -3.6410    4.8064    0.0000 C   0  0
   -4.2392    6.1763    0.0000 C   0  0
   -5.7305    6.3383    0.0000 C   0  0
   -6.3358    7.7107    0.0000 C   0  0
   -5.4499    8.9212    0.0000 C   0  0  1  0  0  0
   -6.0552   10.2936    0.0000 C   0  0
   -5.1693   11.5040    0.0000 C   0  0  1  0  0  0
   -5.7746   12.8765    0.0000 O   0  0
   -3.6781   11.3421    0.0000 C   0  0
   -3.0727    9.9696    0.0000 C   0  0
   -3.9586    8.7592    0.0000 C   0  0  1  0  0  0
   -2.4674    8.5972    0.0000 C   0  0
   -3.3533    7.3867    0.0000 C   0  0
   -1.8621    7.2247    0.0000 C   0  0
   -1.2567    5.8523    0.0000 C   0  0
   -2.1493    4.6496    0.0000 C   0  0  1  0  0  0
   -0.6837    4.3300    0.0000 C   0  0
   -1.8384    3.1842    0.0000 C   0  0  1  0  0  0
   -0.7237    2.1806    0.0000 C   0  0  2  0  0  0
    0.7376    2.5192    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  9  8  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 15 14  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 15  1  0
 21 22  1  1
 21 23  1  0
 23 12  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 11  1  0
 26 27  1  1
 28 26  1  1
 28  9  1  0
 28 29  1  0
 29  5  1  0
 29 30  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24042

> <plate>
PLATE 008

> <well>
D5

> <supplier_cmpd_name>
Sarsasapogenin

> <ctcr_id>
4132

> <supplier_cmpd_id>
T2733

> <smiles>
C[C@@H]1CC[C@@]2(OC1)O[C@H]3CC4C5CC[C@H]6C[C@@H](O)CC[C@]6(C)C5CC[C@]4(C)[C@H]3[C@@H]2C

> <pd_targets>
{SLCO1B1,SLCO1B3}

> <pathway_gtopdb>
{Transporter,"Electrochemical transporter","SLC superfamily of solute carriers","SLC21/SLCO family of organic anion transporting polypeptides"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLCO family of organic anion transporting polypeptides"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of steroids","Bile acid and bile salt metabolism","Recycling of bile acids and salts"}

> <broad_targets>
{}

> <broad_moa>
{"neurotrophic agent"}

> <synonyms>
{Spectrum_000778,Spectrum000778,Spectrum-000778,"Spectrum 000778",SpecPlus_000243,SpecPlus000243,SpecPlus-000243,"SpecPlus 000243",Spectrum2_000277,Spectrum2000277,Spectrum2-000277,"Spectrum2 000277",
Spectrum3_000071,Spectrum3000071,Spectrum3-000071,"Spectrum3 000071",Spectrum4_001353,Spectrum4001353,Spectrum4-001353,"Spectrum4 001353",Spectrum5_000285,Spectrum5000285,Spectrum5-000285,"Spectrum5 0
00285",BSPBio_001881,BSPBio001881,BSPBio-001881,"BSPBio 001881",KBioGR_001905,KBioGR001905,KBioGR-001905,"KBioGR 001905",KBioSS_001258,KBioSS001258,KBioSS-001258,"KBioSS 001258",SPECTRUM100315,DivK1c_
006339,DivK1c006339,DivK1c-006339,"DivK1c 006339",SPBio_000154,SPBio000154,SPBio-000154,"SPBio 000154",KBio1_001283,KBio1001283,KBio1-001283,"KBio1 001283",KBio2_001258,KBio2001258,KBio2-001258,"KBio2
 001258",KBio2_003826,KBio2003826,KBio2-003826,"KBio2 003826",KBio2_006394,KBio2006394,KBio2-006394,"KBio2 006394",KBio3_001,KBio3001,KBio3-001,"KBio3 001",T2733,T3S0895,100315,Sarsasapogenin,Spirosta
n-3-ol,TIGOGENIN}

> <pdid>
PD000431

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{6708615}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 31 36  0  0  1  0            999 V2000
    1.3258   -1.4931    0.0000 C   0  0
    2.6400   -0.7700    0.0000 C   0  0  2  0  0  0
    3.8100   -1.3900    0.0000 C   0  0
    4.1081   -2.8601    0.0000 O   0  0
    4.3800   -0.6900    0.0000 O   0  0
    3.9700    0.2400    0.0000 C   0  0
    2.7300    1.5000    0.0000 C   0  0  2  0  0  0
    3.0900    2.9562    0.0000 O   0  0
    0.6600    0.8400    0.0000 C   0  0
   -0.5100    1.5800    0.0000 C   0  0  2  0  0  0
    0.2400    3.0100    0.0000 O   0  0
    1.2700    2.6700    0.0000 C   0  0
    2.4490    3.5973    0.0000 O   0  0
    1.4800    0.0800    0.0000 C   0  0  2  0  0  0
    1.1100   -0.8600    0.0000 O   0  0
    0.0000   -0.7300    0.0000 C   0  0  2  0  0  0
   -0.6700   -1.8700    0.0000 O   0  0
   -1.7000   -1.8700    0.0000 C   0  0
   -2.6546   -3.0271    0.0000 O   0  0
   -1.9400   -0.6300    0.0000 C   0  0  2  0  0  0
   -3.3537   -0.1287    0.0000 O   0  0
   -0.7600    0.3600    0.0000 C   0  0  2  0  0  0
   -3.6100    0.9900    0.0000 C   0  0  1  0  0  0
   -1.5200    0.9900    0.0000 C   0  0  1  0  0  0
   -1.1281   -0.4579    0.0000 O   0  0
   -5.0763    1.0326    0.0000 C   0  0
   -5.8686   -0.2411    0.0000 C   0  0
   -5.7837    2.3554    0.0000 C   0  0
   -6.5755    1.0816    0.0000 C   0  0
    2.7300    0.3900    0.0000 C   0  0  1  0  0  0
    1.7607   -0.7548    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  1  1
 11 12  1  0
 12 13  2  0
 14 12  1  6
 14  9  1  0
 14 15  1  0
 16 15  1  6
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  6
 20 22  1  0
 22  9  1  6
 22 16  1  0
 22 23  1  0
 23 24  1  0
 24 10  1  0
 24 25  1  6
 23 26  1  6
 26 27  1  0
 26 28  1  0
 26 29  1  0
 14 30  1  0
 30  2  1  0
 30  6  1  0
 30 31  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24043

> <plate>
PLATE 008

> <well>
D6

> <supplier_cmpd_name>
Ginkgolide A

> <ctcr_id>
3005

> <supplier_cmpd_id>
T2749

> <smiles>
C[C@@H]1C(=O)OC2[C@H](O)C34[C@@H]5OC(=O)[C@@]3(O[C@@H]6OC(=O)[C@H](O)[C@]46[C@@H]([C@H]5O)C(C)(C)C)[C@@]12O

> <pd_targets>
{PTAFR}

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

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Platelet-activating factor receptor"}

> <pathway_reactome>
{"Immune System","Cytokine Signaling in Immune system","Interferon Signaling","Interferon gamma signaling"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Spectrum_001180,Spectrum001180,Spectrum-001180,"Spectrum 001180",SpecPlus_000376,SpecPlus000376,SpecPlus-000376,"SpecPlus 000376",Spectrum2_001378,Spectrum2001378,Spectrum2-001378,"Spectrum2 001378",
Spectrum3_001414,Spectrum3001414,Spectrum3-001414,"Spectrum3 001414",Spectrum4_001878,Spectrum4001878,Spectrum4-001878,"Spectrum4 001878",Spectrum5_000476,Spectrum5000476,Spectrum5-000476,"Spectrum5 0
00476",BSPBio_003088,BSPBio003088,BSPBio-003088,"BSPBio 003088",KBioGR_002379,KBioGR002379,KBioGR-002379,"KBioGR 002379",KBioSS_001660,KBioSS001660,KBioSS-001660,"KBioSS 001660",DivK1c_006472,DivK1c00
6472,DivK1c-006472,"DivK1c 006472",SPECTRUM1500984,SPBio_001336,SPBio001336,SPBio-001336,"SPBio 001336",KBio1_001416,KBio1001416,KBio1-001416,"KBio1 001416",KBio2_001660,KBio2001660,KBio2-001660,"KBio
2 001660",KBio2_004228,KBio2004228,KBio2-004228,"KBio2 004228",KBio2_006796,KBio2006796,KBio2-006796,"KBio2 006796",KBio3_,KBio3,KBio3-,T2750,1500984,"Ginkgolide C","GINKGOLIDE A"}

> <pdid>
PD008871

> <targets>
{AMPK,Endogenous Metabolite,MMP,Sirtuin}

> <classes>
{antibacterial,Cell Cycle/DNA Damage,Epigenetics,Metabolic Enzyme/Protease,PI3K/Akt/mTOR}

> <pubchem_cids>
{6708664}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 26 28  0  0  1  0            999 V2000
    2.6044   -2.9977    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
    1.2990   -2.2500    0.0000 O   0  0
    2.6003    1.4978    0.0000 O   0  0
    3.8990    0.7455    0.0000 C   0  0  1  0  0  0
    5.2007    1.4910    0.0000 C   0  0  1  0  0  0
    6.4972    0.7365    0.0000 C   0  0  2  0  0  0
    6.4920   -0.7635    0.0000 C   0  0  1  0  0  0
    5.1904   -1.5090    0.0000 C   0  0  2  0  0  0
    3.8939   -0.7546    0.0000 O   0  0
    5.1883   -3.0099    0.0000 C   0  0
    6.4858   -3.7625    0.0000 O   0  0
    7.7884   -1.5180    0.0000 O   0  0
    7.7988    1.4820    0.0000 O   0  0
    5.2059    2.9909    0.0000 O   0  0
  1  2  2  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 12 13  2  0
  8 14  1  1
  4 15  1  6
 16 15  1  1
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 20 22  1  1
 22 23  1  0
 19 24  1  6
 18 25  1  1
 17 26  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24044

> <plate>
PLATE 008

> <well>
D7

> <supplier_cmpd_name>
Swertiamarin

> <ctcr_id>
11174

> <supplier_cmpd_id>
T2756

> <smiles>
C=C[C@H]1[C@H](OC=C2[C@]1(CCOC2=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{T2756,Swertiamarin}

> <pdid>
PD056204

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{132399059}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    6.5531   -0.9855    0.0000 Na  0  3
    3.8805   -1.4410    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8972    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1607    0.0004    0.0000 C   0  0
   -6.4772    2.2803    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5524   -4.4208    0.0000 S   0  0
    4.0524   -4.4203    0.0000 O   0  5
    1.8032   -5.7203    0.0000 O   0  0
    3.3030   -5.7195    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 10  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20  9  1  0
 20 21  1  0
 21  4  2  0
 21 22  1  0
 22 23  1  0
 23  3  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 24 27  2  0
M  CHG  2   1   1  25  -1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24045

> <plate>
PLATE 008

> <well>
D8

> <supplier_cmpd_name>
Tanshinone IIA sulfonate sodium

> <ctcr_id>
2904

> <supplier_cmpd_id>
T2946

> <smiles>
[Na+].Cc1c2C(=O)C(=O)c3c4CCCC(C)(C)c4ccc3c2oc1[S]([O-])(=O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{965980,69659-80-9,69659809,"TANSHINONE IIA SULFONATE SODIUM","Tanshinone II A sodium sulfonate",TanshinoneIIA,"TANSHINONE IIA-SULFONIC SODIUM","TANSHINONE IIASULFONIC SODIUM","Tanshinone IIA sulfonat
e (sodium)","sodium tanshinone IIA sulfonate",TIIAS,UNII-IVJ88KQ4XN,UNIIIVJ88KQ4XN,IVJ88KQ4XN,Danshen-201,Danshen201,S,T2946,1505036,"Tanshinone IIA sulfonate sodium"}

> <pdid>

> <targets>
{"CaMK modulator","CRAC Channel"}

> <classes>
{free radical scavenger,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{23669322}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 31 36  0  0  1  0            999 V2000
    1.3258   -1.4931    0.0000 C   0  0
    2.6400   -0.7700    0.0000 C   0  0  2  0  0  0
    3.8100   -1.3900    0.0000 C   0  0
    4.1081   -2.8601    0.0000 O   0  0
    4.3800   -0.6900    0.0000 O   0  0
    3.9700    0.2400    0.0000 C   0  0
    2.7300    1.5000    0.0000 C   0  0  2  0  0  0
    3.0900    2.9562    0.0000 O   0  0
    0.6600    0.8400    0.0000 C   0  0
   -0.5100    1.5800    0.0000 C   0  0  2  0  0  0
    0.2400    3.0100    0.0000 O   0  0
    1.2700    2.6700    0.0000 C   0  0
    2.4490    3.5973    0.0000 O   0  0
    1.4800    0.0800    0.0000 C   0  0  2  0  0  0
    1.1100   -0.8600    0.0000 O   0  0
    0.0000   -0.7300    0.0000 C   0  0  2  0  0  0
   -0.6700   -1.8700    0.0000 O   0  0
   -1.7000   -1.8700    0.0000 C   0  0
   -2.6546   -3.0271    0.0000 O   0  0
   -1.9400   -0.6300    0.0000 C   0  0  2  0  0  0
   -3.3537   -0.1287    0.0000 O   0  0
   -0.7600    0.3600    0.0000 C   0  0  2  0  0  0
   -3.6100    0.9900    0.0000 C   0  0  1  0  0  0
   -1.5200    0.9900    0.0000 C   0  0  1  0  0  0
   -1.1281   -0.4579    0.0000 O   0  0
   -5.0763    1.0326    0.0000 C   0  0
   -5.8686   -0.2411    0.0000 C   0  0
   -5.7837    2.3554    0.0000 C   0  0
   -6.5755    1.0816    0.0000 C   0  0
    2.7300    0.3900    0.0000 C   0  0  1  0  0  0
    1.7607   -0.7548    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  1  1
 11 12  1  0
 12 13  2  0
 14 12  1  6
 14  9  1  0
 14 15  1  0
 16 15  1  6
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  6
 20 22  1  0
 22  9  1  6
 22 16  1  0
 22 23  1  0
 23 24  1  0
 24 10  1  0
 24 25  1  6
 23 26  1  6
 26 27  1  0
 26 28  1  0
 26 29  1  0
 14 30  1  0
 30  2  1  0
 30  6  1  0
 30 31  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24046

> <plate>
PLATE 008

> <well>
D9

> <supplier_cmpd_name>
Ginkgolide C

> <ctcr_id>
3005

> <supplier_cmpd_id>
T2750

> <smiles>
C[C@@H]1C(=O)OC2[C@H](O)C34[C@@H]5OC(=O)[C@@]3(O[C@@H]6OC(=O)[C@H](O)[C@]46[C@@H]([C@H]5O)C(C)(C)C)[C@@]12O

> <pd_targets>
{PTAFR}

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

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Platelet-activating factor receptor"}

> <pathway_reactome>
{"Immune System","Cytokine Signaling in Immune system","Interferon Signaling","Interferon gamma signaling"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Spectrum_001180,Spectrum001180,Spectrum-001180,"Spectrum 001180",SpecPlus_000376,SpecPlus000376,SpecPlus-000376,"SpecPlus 000376",Spectrum2_001378,Spectrum2001378,Spectrum2-001378,"Spectrum2 001378",
Spectrum3_001414,Spectrum3001414,Spectrum3-001414,"Spectrum3 001414",Spectrum4_001878,Spectrum4001878,Spectrum4-001878,"Spectrum4 001878",Spectrum5_000476,Spectrum5000476,Spectrum5-000476,"Spectrum5 0
00476",BSPBio_003088,BSPBio003088,BSPBio-003088,"BSPBio 003088",KBioGR_002379,KBioGR002379,KBioGR-002379,"KBioGR 002379",KBioSS_001660,KBioSS001660,KBioSS-001660,"KBioSS 001660",DivK1c_006472,DivK1c00
6472,DivK1c-006472,"DivK1c 006472",SPECTRUM1500984,SPBio_001336,SPBio001336,SPBio-001336,"SPBio 001336",KBio1_001416,KBio1001416,KBio1-001416,"KBio1 001416",KBio2_001660,KBio2001660,KBio2-001660,"KBio
2 001660",KBio2_004228,KBio2004228,KBio2-004228,"KBio2 004228",KBio2_006796,KBio2006796,KBio2-006796,"KBio2 006796",KBio3_,KBio3,KBio3-,T2750,1500984,"Ginkgolide C","GINKGOLIDE A"}

> <pdid>
PD008871

> <targets>
{AMPK,Endogenous Metabolite,MMP,Sirtuin}

> <classes>
{antibacterial,Cell Cycle/DNA Damage,Epigenetics,Metabolic Enzyme/Protease,PI3K/Akt/mTOR}

> <pubchem_cids>
{6708664}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 60 65  0  0  1  0            999 V2000
  -12.9846   -4.0165    0.0000 C   0  0
  -12.4734   -2.6063    0.0000 C   0  0
  -10.9958   -2.3429    0.0000 C   0  0
  -10.0298   -3.4904    0.0000 C   0  0
  -10.4843   -0.9319    0.0000 C   0  0
  -11.4503    0.2156    0.0000 O   0  0
   -9.0068   -0.6685    0.0000 N   0  0
   -8.4953    0.7425    0.0000 C   0  0  2  0  0  0
   -7.0170    1.0015    0.0000 C   0  0  1  0  0  0
   -6.5028    2.4106    0.0000 O   0  0
   -6.0528   -0.1487    0.0000 C   0  0
   -6.5669   -1.5578    0.0000 O   0  0
   -4.5745    0.1103    0.0000 O   0  0
   -3.6100   -1.0400    0.0000 C   0  0  1  0  0  0
   -2.3300   -0.3100    0.0000 C   0  0
   -1.0600   -1.0400    0.0000 C   0  0  1  0  0  0
   -1.0600    0.4600    0.0000 O   0  0
    0.2100   -0.3100    0.0000 C   0  0  1  0  0  0
    0.7159    1.1034    0.0000 O   0  0
   -0.2543    2.2485    0.0000 C   0  0
   -1.7302    1.9805    0.0000 O   0  0
    0.2514    3.6616    0.0000 C   0  0
   -0.7166    4.8075    0.0000 C   0  0
   -0.2083    6.2187    0.0000 C   0  0
    1.2680    6.4842    0.0000 C   0  0
    2.2361    5.3383    0.0000 C   0  0
    1.7278    3.9271    0.0000 C   0  0
    1.4900   -1.0400    0.0000 C   0  0  1  0  0  0
    1.4900   -2.4900    0.0000 C   0  0  1  0  0  0
    1.4875   -3.9900    0.0000 C   0  0
    2.7600   -3.2200    0.0000 C   0  0  1  0  0  0
    2.7575   -4.7200    0.0000 O   0  0
    4.0400   -2.4900    0.0000 C   0  0
    4.0400   -1.0400    0.0000 C   0  0  1  0  0  0
    4.7600    0.2300    0.0000 O   0  0
    3.4900    0.9500    0.0000 C   0  0
    2.7600   -0.3100    0.0000 C   0  0  1  0  0  0
    1.6143    0.6490    0.0000 O   0  0
    1.8691    2.1280    0.0000 C   0  0
    3.2768    2.6461    0.0000 C   0  0
    0.7169    3.0884    0.0000 O   0  0
    0.2100   -3.2200    0.0000 C   0  0
    0.2075   -4.7200    0.0000 O   0  0
   -1.0600   -2.4900    0.0000 C   0  0  2  0  0  0
    0.2416   -1.7421    0.0000 O   0  0
    1.7193   -2.0048    0.0000 C   0  0
    2.2299   -3.4152    0.0000 C   0  0
    2.6858   -0.8577    0.0000 O   0  0
   -2.3300   -3.2200    0.0000 C   0  0
   -3.6100   -2.4900    0.0000 C   0  0
   -4.9070   -3.2434    0.0000 C   0  0
   -2.0200    0.2800    0.0000 C   0  0
   -0.9882    1.3687    0.0000 C   0  0
   -3.4648    0.6831    0.0000 C   0  0
   -9.4595    1.8926    0.0000 C   0  0
  -10.9374    1.6359    0.0000 C   0  0
  -11.8987    2.7874    0.0000 C   0  0
  -11.3821    4.1957    0.0000 C   0  0
   -9.9043    4.4524    0.0000 C   0  0
   -8.9429    3.3010    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  2  0
 11 13  1  0
 14 13  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  1
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 28 18  1  6
 28 29  1  0
 29 30  1  6
 29 31  1  0
 31 32  1  6
 31 33  1  0
 34 33  1  6
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 28  1  0
 37 34  1  0
 37 38  1  1
 38 39  1  0
 39 40  1  0
 39 41  2  0
 29 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  1
 45 46  1  0
 46 47  1  0
 46 48  2  0
 44 49  1  0
 49 50  2  3
 50 14  1  0
 50 51  1  0
 49 52  1  0
 52 16  1  0
 52 53  1  0
 52 54  1  0
  8 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  2  0
 60 55  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24047

> <plate>
PLATE 008

> <well>
D10

> <supplier_cmpd_name>
Cephalomannine

> <ctcr_id>
7207

> <supplier_cmpd_id>
T2217

> <smiles>
C\C=C(/C)C(=O)N[C@H]([C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@H]4[C@@](C)([C@@H](O)C[C@H]5OC[C@@]45OC(C)=O)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)c6ccccc6

> <pd_targets>
{FTL,RORC}

> <pathway_gtopdb>
{"Unclassified protein","Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F me
mber 3"}

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

> <pathway_reactome>
{"Vesicle-mediated transport","Gene expression (Transcription)","Membrane Trafficking","RNA Polymerase II Transcription","trans-Golgi Network Vesicle Budding","Generic Transcription Pathway","Golgi As
sociated Vesicle Biogenesis","Transcriptional regulation by RUNX3","RUNX3 Regulates Immune Response and Cell Migration"}

> <broad_targets>
{}

> <broad_moa>
{"DNA polymerase inhibitor"}

> <synonyms>
{Cephalomannine,71610-00-9,71610009,"NSC 318735","Taxol B",UNII-N799XED1KL,UNIIN799XED1KL,N799XED1KL,"Paclitaxel Related Compound A",MFCD01075131,C45H53NO14,SodiumhydrogenferricDTPA,SCHEMBL33711,MLS00
6011264,CHEMBL305522,s2408,ZINC94303206,AKOS008901373,AKOS025401629,CCG-27,CCG27,S2408}

> <pdid>
PD021610

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{6436208}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 26 30  0  0  1  0            999 V2000
   -1.2733   -2.2971    0.0000 C   0  0
    0.0000   -3.0900    0.0000 C   0  0
    0.0229   -4.5898    0.0000 C   0  0
    1.2300   -3.8300    0.0000 C   0  0
    2.5000   -3.0900    0.0000 C   0  0
    2.5000   -1.6100    0.0000 C   0  0
    3.8005   -0.8626    0.0000 O   0  0
    1.2300   -0.8700    0.0000 C   0  0  1  0  0  0
    0.2800    0.0700    0.0000 C   0  0
   -0.8300   -0.3300    0.0000 O   0  0
   -1.3300    0.6000    0.0000 C   0  0  2  0  0  0
   -0.4662    0.0961    0.0000 O   0  0
   -1.3200   -0.8700    0.0000 C   0  0
   -2.6117   -1.6326    0.0000 O   0  0
    0.0000   -1.6100    0.0000 C   0  0
    0.0000    1.3400    0.0000 C   0  0  2  0  0  0
    0.3000    4.0800    0.0000 C   0  0
    0.1848    5.5756    0.0000 O   0  0
    0.6900    2.6300    0.0000 C   0  0  1  0  0  0
    1.9700    1.8800    0.0000 C   0  0
    2.7100    0.6000    0.0000 C   0  0
    1.2300    0.6000    0.0000 C   0  0
   -0.7900    2.6300    0.0000 C   0  0
   -1.5418    3.9280    0.0000 C   0  0
   -1.5300    1.3400    0.0000 C   0  0
   -2.8280    0.5882    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15  2  1  0
 15  8  1  0
 16 11  1  6
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  1
 20 21  1  0
 21 22  1  0
 22  8  1  0
 22 16  1  0
 19 23  1  0
 23 24  2  0
 23 25  1  0
 25 16  1  0
 25 26  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24048

> <plate>
PLATE 008

> <well>
D11

> <supplier_cmpd_name>
Oridonin

> <ctcr_id>
7826

> <supplier_cmpd_id>
T2790

> <smiles>
CC1(C)CCC(O)[C@@]23CO[C@](O)(C(O)C12)[C@]45C(O)[C@@H](CCC34)C(=C)C5=O

> <pd_targets>
{FFP,HPGD,RORC}

> <pathway_gtopdb>
{Enzyme,"Transcription factor",Transferase,"Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member
 3"}

> <pathway_chembl>
{Enzymes,Receptors,"Eicosanoid turnover","Nuclear hormone receptors","Prostaglandin synthases","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Metabolism of lipids","RNA Polymerase II Transcription","Biosynthesis of specialized proresolving mediators (SPMs)","Generic Transcription Pathway","Bios
ynthesis of DHA-derived SPMs","Transcriptional regulation by RUNX3","Biosynthesis of D-series resolvins","RUNX3 Regulates Immune Response and Cell Migration"}

> <broad_targets>
{BCL2}

> <broad_moa>
{"BCL inhibitor"}

> <synonyms>
{Oridonin,SW219105-1,SW2191051,BRD-A99499647-001-01-0,BRDA99499647001010,S2335}

> <pdid>
PD000577

> <targets>
{Akt,Bacterial}

> <classes>
{Anti-infection,PI3K/Akt/mTOR}

> <pubchem_cids>
{129010096}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 34 37  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -5.2500    0.0000 C   0  0  2  0  0  0
   -2.4266   -6.2302    0.0000 C   0  0
   -1.8253   -7.6044    0.0000 C   0  0
   -0.3325   -7.4571    0.0000 C   0  0  1  0  0  0
    0.0000   -6.0000    0.0000 C   0  0  1  0  0  0
    1.2991   -5.2500    0.0000 C   0  0  1  0  0  0
    1.2991   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    1.2990   -2.2500    0.0000 C   0  0
    2.5981   -6.0000    0.0000 O   0  0
    0.6590   -8.5805    0.0000 C   0  0  2  0  0  0
    2.1292   -8.2827    0.0000 C   0  0
    0.1821  -10.0035    0.0000 C   0  0
    1.1752  -11.1287    0.0000 C   0  0
    0.6983  -12.5518    0.0000 C   0  0
    1.6915  -13.6770    0.0000 C   0  0
    1.2148  -15.0992    0.0000 C   0  0
    3.1616  -13.3791    0.0000 C   0  0
    1.6522   -9.7046    0.0000 O   0  0
   -2.2090   -4.8353    0.0000 C   0  0
   -2.1650   -4.2500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5800   -0.0305    0.0000 C   0  0
   -1.2638    2.2496    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 11  1  1
 13 12  1  6
 13  9  1  0
 13 14  1  0
 14 15  1  0
 16 15  1  1
 16  8  1  0
 16 17  1  0
 17  1  1  0
 17  5  1  0
 17 18  1  1
 14 19  1  1
 12 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 25 27  1  0
 20 28  1  0
  9 29  1  6
  8 30  1  1
  6 31  1  6
  4 32  1  0
  4 33  1  0
  3 34  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24049

> <plate>
PLATE 008

> <well>
E2

> <supplier_cmpd_name>
(20S)-Protopanaxatriol

> <ctcr_id>
11572

> <supplier_cmpd_id>
T2810

> <smiles>
C1C[C@@H](C([C@@H]2[C@H](C[C@]3([C@@]4(CC[C@@H]([C@H]4[C@@H](C[C@@H]3[C@@]12C)O)[C@](C)(CCC=C(C)C)O)C)C)O)(C)C)O

> <pd_targets>
{FDFT1}

> <pathway_gtopdb>
{Enzyme}

> <pathway_chembl>
{Enzymes,"Lanosterol biosynthesis pathway"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of steroids","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Activation of gene expression by SREBF (SREBP)"}

> <broad_targets>
{PPARG}

> <broad_moa>
{}

> <synonyms>
{20S)PROTOPANAXATRIO,(20S)-Protopanaxatriol,(20S)Protopanaxatriol,34080-08-5,34080085,Protopanaxatriol,20(S)-protopanaxatriol,20(S)protopanaxatriol,20S-Protopanaxatriol,20SProtopanaxatriol,Protopanaxt
riol,UNII-ZMK19P3WMP,UNIIZMK19P3WMP,ZMK19P3WMP,CHEBI:75951,"dammar-24-ene-3beta,6alpha,12beta,20-tetrol","dammar24ene3beta,6alpha,12beta,20tetrol",C30H52O4,hemomex-s,hemomexs,Protopanaxatriol;,T2810}

> <pdid>
PD011938

> <targets>
{ER,Glucocorticoid Receptor,LXR,Apoptosis,Estrogen Receptor/ERR}

> <classes>
{Endocrinology/Hormones,Others,Apoptosis,GPCR/G Protein,Metabolic Enzyme/Protease}

> <pubchem_cids>
{11468733}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    6.4870   -5.2597    0.0000 C   0  0
    6.4915   -3.7597    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.6012    3.0008    0.0000 O   0  0
   -3.9013    3.7490    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1984    1.4977    0.0000 O   0  0
   -6.4964    0.7459    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1953   -1.5031    0.0000 O   0  0
   -5.1932   -3.0031    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.6011   -3.0008    0.0000 O   0  0
   -3.9013   -3.7490    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  2  0
 26 13  1  0
 26 27  1  0
 27  9  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24050

> <plate>
PLATE 008

> <well>
E3

> <supplier_cmpd_name>
Tangeretin

> <ctcr_id>
1740

> <supplier_cmpd_id>
T2842

> <smiles>
COc1ccc(cc1)C2=CC(=O)c3c(OC)c(OC)c(OC)c(OC)c3O2

> <pd_targets>
{OPRD1,CYP3A4,OPRM1,ALDH1A1,KMT2A,MEN1,ABCG2,ABCB1}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Epigenetic regulator",Transporter,"Family A G protein-coupled receptor","Cytochrome P450",Oxidoreductase,Reader,"Primary active transporter","Peptide receptor (family A GP
CR)","Cytochrome P450 family 3",Bromodomain,"ATP-binding cassette","Short peptide receptor (family A GPCR)","Cytochrome P450 family 3A","ABCG subfamily","ABCB subfamily","Opioid receptor","Cytochrome 
P450 3A4"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"G protein-coupled receptors","Cytochrome P450","ATP-binding cassette transporter family","Opioid receptors","CYP3 family","ABCG subfamily","ABCB subfamily"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Signaling by GPCR","Metabolism of lipids","Biological oxidations","Abacavir transport and metabolism","GPCR ligand binding","Biosynthesis of specialized proresolving
 mediators (SPMs)","GPCR downstream signalling","Phase I - Functionalization of compounds","Abacavir transmembrane transport","Class A/1 (Rhodopsin-like receptors)","Biosynthesis of DHA-derived SPMs",
"G alpha (i) signalling events","Ethanol oxidation","Peptide ligand-binding receptors","Biosynthesis of maresins","Opioid Signalling","Biosynthesis of maresin-like SPMs","G-protein activation"}

> <broad_targets>
{}

> <broad_moa>
{"cell cycle inhibitor"}

> <synonyms>
{Tangeretin,481-53-8,481538,Tangeritin,Ponkanetin,Pentamethoxyflavone,"4',5,6,7,8-Pentamethoxyflavone","4',5,6,7,8Pentamethoxyflavone","5,6,7,8,4'-Pentamethoxyflavone","5,6,7,8,4'Pentamethoxyflavone",
"Tangeretin (6CI)","4H-1-Benzopyran-4-one, 5,6,7,8-tetramethoxy-2-(4-methoxyphenyl)-","4H1Benzopyran4one, 5,6,7,8tetramethoxy2(4methoxyphenyl)",5,6,7,8-tetramethoxy-2-(4-met,8tetramethoxy2(4met,T2842,
1505269,TANGERITIN}

> <pdid>
PD000531

> <targets>
{Apoptosis,Notch}

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

> <pubchem_cids>
{68077}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 38 42  0  0  1  0            999 V2000
    6.0235   -5.4004    0.0000 C   0  0  1  0  0  0
    6.5240   -3.9863    0.0000 C   0  0  1  0  0  0
    7.9988   -3.7126    0.0000 C   0  0  2  0  0  0
    8.9732   -4.8530    0.0000 C   0  0  1  0  0  0
    8.4729   -6.2671    0.0000 C   0  0  2  0  0  0
    6.9981   -6.5408    0.0000 O   0  0
    9.4502   -7.4061    0.0000 C   0  0
   10.9246   -7.1303    0.0000 O   0  0
   10.4481   -4.5793    0.0000 O   0  0
    8.4992   -2.2985    0.0000 O   0  0
    5.5496   -2.8459    0.0000 O   0  0
    4.5473   -5.6713    0.0000 O   0  0
    3.5740   -4.5289    0.0000 C   0  0
    2.0982   -4.7975    0.0000 C   0  0
    1.1277   -3.6538    0.0000 C   0  0
    1.6321   -2.2464    0.0000 C   0  0
    3.1087   -1.9728    0.0000 C   0  0
    4.0792   -3.1166    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
    1.2135    0.3943    0.0000 O   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0  1  0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  2  0  0  0
   -1.9615   -1.9133    0.0000 C   0  0
   -3.1750   -1.0316    0.0000 O   0  0
   -2.7115    0.3949    0.0000 C   0  0  1  0  0  0
   -3.5934    1.6093    0.0000 C   0  0
   -3.0889    3.0166    0.0000 C   0  0
   -4.0593    4.1604    0.0000 C   0  0
   -5.5351    3.8919    0.0000 C   0  0
   -6.0404    2.4796    0.0000 C   0  0
   -5.0700    1.3358    0.0000 C   0  0
   -6.5084    5.0343    0.0000 O   0  0
   -7.9838    4.7637    0.0000 C   0  0
   -3.5508    5.5724    0.0000 O   0  0
   -2.0746    5.8389    0.0000 C   0  0
    1.5897   -6.2096    0.0000 O   0  0
    0.1136   -6.4761    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  1
  7  8  1  0
  4  9  1  6
  3 10  1  1
  2 11  1  6
  1 12  1  1
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 19 16  1  6
 19 20  1  0
 20 21  1  0
 22 21  1  1
 22 23  1  0
 23 19  1  0
 23 24  1  1
 24 25  1  0
 25 26  1  0
 26 22  1  0
 26 27  1  1
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 30 33  1  0
 33 34  1  0
 29 35  1  0
 35 36  1  0
 14 37  1  0
 37 38  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24051

> <plate>
PLATE 008

> <well>
E4

> <supplier_cmpd_name>
Forsythin

> <ctcr_id>
11175

> <supplier_cmpd_id>
T2854

> <smiles>
[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)Oc1c(cc(cc1)[C@H]1OC[C@H]2[C@@H]1CO[C@H]2c1cc(c(cc1)OC)OC)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{UNII-VE9P4964MG,UNIIVE9P4964MG,VE9P4964MG,SCHEMBL710957,"Phillyrin, >=98 (HPLC)",CHEBI:80888,DTXSID40197589,HY-N0482,HYN0482,s3926,ZINC56874329,AKOS037514776,CCG-269935,CCG269935,CS-0009002,CS0009002
,C17048,Q27151384,T2854,Forsythin}

> <pdid>
PD011948

> <targets>
{Others,AMPK}

> <classes>
{"PI3K/Akt/mTOR signaling"}

> <pubchem_cids>
{101712}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 28 31  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0  1  0  0  0
   -2.1132    4.3307    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
    1.0956    4.0166    0.0000 C   0  0
    0.4768    5.3830    0.0000 C   0  0
   -1.0140    5.2166    0.0000 C   0  0  1  0  0  0
   -2.4603    4.8674    0.0000 O   0  0
   -3.5120    5.9380    0.0000 C   0  0
   -3.1105    7.3833    0.0000 C   0  0
   -4.9646    5.5636    0.0000 O   0  0
   -0.5492    6.6304    0.0000 C   0  0
    0.9144    6.9591    0.0000 C   0  0
   -1.5653    7.7338    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    0.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 O   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  1
  8 10  1  0
 10  4  1  0
 10 11  1  1
 11 12  1  0
 12 13  1  0
 13  8  1  0
 13 14  1  6
 14 15  1  0
 15 16  1  0
 15 17  2  0
 13 18  1  0
 18 19  1  0
 18 20  2  0
  5 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  3
 28  2  1  0
 28 21  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24052

> <plate>
PLATE 008

> <well>
E5

> <supplier_cmpd_name>
Farlutin

> <ctcr_id>
7024

> <supplier_cmpd_id>
T1261

> <smiles>
C[C@H]1C[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@]3(OC(C)=O)C(C)=O)[C@@]4(C)CCC(=O)C=C14

> <pd_targets>
{NR3C2,PGR,SHBG,AKR1C2,AR,NR3C1,ALDH1A1,ESR1,ESR2,AKR1C3,AKR1C1,LMNA,NPSR1,CYP3A4,ABCC4,ABCB11,HRH2,ABCB1,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG
3,GABRP,GABRQ}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Secreted protein","Other nuclear protein","Membrane receptor",Transporter,"Ion channel","Nuclear receptor",Protease,Oxidoreductase,"Family A G protein-coupled receptor"
,"Cytochrome P450","Primary active transporter","Ligand-gated ion channel","Nuclear hormone receptor subfamily 3","Cysteine protease","Peptide receptor (family A GPCR)","Cytochrome P450 family 3","ATP
-binding cassette","Small molecule receptor (family A GPCR)","GABA-A receptor","Nuclear hormone receptor subfamily 3 group C","Cysteine protease CA clan","Nuclear hormone receptor subfamily 3 group A"
,"Short peptide receptor (family A GPCR)","Cytochrome P450 family 3A","ABCC subfamily","ABCB subfamily","Monoamine receptor","Nuclear hormone receptor subfamily 3 group C member 2","Cysteine protease 
C1A family","Nuclear hormone receptor subfamily 3 group C member 3","Nuclear hormone receptor subfamily 3 group C member 4","Nuclear hormone receptor subfamily 3 group C member 1","Nuclear hormone rec
eptor subfamily 3 group A member 1","Neuropeptide receptor","Cytochrome P450 3A4","Histamine receptor"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Nuclear hormone receptors","Eicosanoid turnover","G protein-coupled receptors","Cytochrome P450","ATP-binding cassette transporter family","Steroid hormone receptors",
"Prostaglandin synthases","Neuropeptide S receptor","CYP3 family","ABCC subfamily","ABCB subfamily","Histamine receptors","3C. 3-Ketosteroid receptors","3A. Estrogen receptors"}

> <pathway_reactome>
{"Metabolism of proteins",Metabolism,"Gene expression (Transcription)","Cell Cycle",Disease,Hemostasis,"Post-translational protein modification","Metabolism of lipids","RNA Polymerase II Transcription
","Biological oxidations",Mitotic,"Infectious disease","Platelet activation","signaling and aggregation","Abacavir transport and metabolism",SUMOylation,"Metabolism of steroids","Generic Transcription
 Pathway","Phase I - Functionalization of compounds","M Phase","Leishmania infection","Biosynthesis of specialized proresolving mediators (SPMs)","Response to elevated platelet cytosolic Ca2+","Abacav
ir transmembrane transport","SUMO E3 ligases SUMOylate target proteins","Bile acid and bile salt metabolism","Transcriptional regulation by RUNX2","FOXO-mediated transcription","Ethanol oxidation","Mi
totic Metaphase and Anaphase","Leishmania parasite growth and survival","Biosynthesis of DHA-derived SPMs","Platelet degranulation","Transcriptional regulation by RUNX1","SUMOylation of intracellular 
receptors","Synthesis of bile acids and bile salts","RUNX2 regulates bone development","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Mitotic Anaphase","Anti-inflamm
atory response favouring Leishmania parasite infection","Biosynthesis of maresins","RUNX1 regulates estrogen receptor mediated transcription","Synthesis of bile acids and bile salts via 24-hydroxychol
esterol","RUNX2 regulates osteoblast differentiation","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of maresin-like SPMs","Synthesis of bil
e acids and bile salts via 7alpha-hydroxycholesterol","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ESR1,PGR}

> <broad_moa>
{"progesterone receptor agonist"}

> <synonyms>
{"Medroxyprogesterone acetate",71-58-9,71589,"Medroxyprogesterone 17-acetate","Medroxyprogesterone 17acetate",Metigestrona,Provera,Farlutin,Gestapuran,Perlutex,Veramix,Methylacetoxyprogesterone,"Medro
xyacetate progesterone",Depo-Provera,DepoProvera,Depcorlutin,Deporone,Lutopolar,Nadigest,Prodasone,P,S2567,SAM002564220,CPD000653524}

> <pdid>
PD001874

> <targets>
{"Estrogen/progestogen Receptor"}

> <classes>
{"Endocrinology & Hormones"}

> <pubchem_cids>
{6279}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 26 28  0  0  1  0            999 V2000
    6.3990    2.2515    0.0000 Cl  0  5
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 N   0  3
    0.0000    4.5000    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -2.5981    6.0000    0.0000 C   0  0
   -3.8972    5.2500    0.0000 C   0  0
   -5.1962    6.0000    0.0000 C   0  0
   -6.4952    5.2499    0.0000 C   0  0
   -7.7935    6.0030    0.0000 O   0  0
   -7.7913    7.5030    0.0000 C   0  0
   -6.4952    3.7499    0.0000 C   0  0
   -7.7942    2.9999    0.0000 O   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 12  1  0
 20 21  1  0
 21  8  1  0
 21 22  1  1
 22 23  1  0
 23  6  2  0
 23 24  1  0
 24 25  2  0
 25  4  1  0
 25 26  1  0
M  CHG  2   1  -1   8   1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24053

> <plate>
PLATE 008

> <well>
E6

> <supplier_cmpd_name>
Phellodendrine

> <ctcr_id>
13120

> <supplier_cmpd_id>
T6S0781

> <smiles>
[Cl-].COc2cc3C[N+]4(C)CCc1cc(OC)c(O)cc1[C@@H]4Cc3cc2O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Phellodendrine chloride",104112-82-5,104112825,l-(-)-N-Methylcoreximine,l()NMethylcoreximine,Phellodendrine-chloride,Phellodendrinechloride,"Phellodendrine HCl","13a-alpha-BERBINIUM, 2,11-DIHYDROXY-
3,10-DIMETHOXY-7-METHYL-, CHLORIDE","13aalphaBERBINIUM, 2,11DIHYDROXY3,10DIMETHOXY7METHYL, CHLORIDE",C20H24NO4.Cl,EBD86511,MFCD01732398,AKOS037514775,T5S0777,T6S0781,Phellodendrine}

> <pdid>
PD086913

> <targets>
{Others}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{59818}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 23 24  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 C   0  0
   -1.8032    3.1233    0.0000 O   0  0
   -2.4133    1.7530    0.0000 C   0  0
   -3.8805    1.4409    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3070   -5.2502    0.0000 C   0  0
    0.0093   -6.0025    0.0000 C   0  0
    2.6078   -5.9988    0.0000 C   0  0
    2.6109   -7.4996    0.0000 C   0  0
    3.9117   -8.2481    0.0000 C   0  0
    5.2095   -7.4959    0.0000 O   0  0
    3.9148   -9.7481    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11  6  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14  3  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24054

> <plate>
PLATE 008

> <well>
E7

> <supplier_cmpd_name>
Mycophenolic acid

> <ctcr_id>
799

> <supplier_cmpd_id>
T1335

> <smiles>
COc1c(C)c2COC(=O)c2c(O)c1C\C=C(C)\CCC(O)=O

> <pd_targets>
{ALDH1A1,HPGD,CYP1A2,UGT2B7,IMPDH2,IMPDH1,HSD17B10,SMN1,LSS,KDM4E,CYP3A4,LMNA,LEF}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other nuclear protein",Oxidoreductase,"Cytochrome P450",Transferase,Reader,Isomerase,Eraser,Protease,"Cytochrome P450 family 1","Methyl-lysine/arginine binding protein"
,"Lysine demethylase","Cytochrome P450 family 3","Metallo protease","Cytochrome P450 family 1A","Tudor domain","Jumonji domain-containing","Cytochrome P450 family 3A","Metallo protease MAE clan","Cyto
chrome P450 1A1","Cytochrome P450 3A4","Metallo protease M34 family"}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover","Cytochrome P450","1.-.-.- Oxidoreductases","Lanosterol biosynthesis pathway","Chromatin modifying enzymes","Prostaglandin synthases","CYP1 family","1.14.11.- Histone de
methylases","CYP3 family"}

> <pathway_reactome>
{Metabolism,Disease,"Metabolism of RNA","Cell Cycle","Biological oxidations","Metabolism of lipids","Infectious disease","Metabolism of amino acids and derivatives","Metabolism of non-coding RNA",Mito
tic,"Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Phase II - Conjugation of compounds","SARS-CoV Infections","Branched-chain amino acid catabo
lism","snRNP Assembly","Metabolism of steroids","M Phase","Uptake and actions of bacterial toxins","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type"
,Glucuronidation,"Potential therapeutics for SARS","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Mitotic Metaphase and Anaphase","Uptake and function of anthrax toxins","Biosynthesis of D
-series resolvins",Xenobiotics,"Activation of gene expression by SREBF (SREBP)","Biosynthesis of maresins","Mitotic Anaphase","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosyn
thesis of maresin-like SPMs","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{IMPDH1,IMPDH2}

> <broad_moa>
{"dehydrogenase inhibitor","inositol monophosphatase inhibitor"}

> <synonyms>
{"mycophenolic acid",24280-93-1,24280931,Mycophenolate,Myfortic,Melbex,Mycophenolsaeure,Lilly-68618,Lilly68618,"Acido micofenolico","Micofenolico acido",NSC-129185,NSC129185,"Acide mycophenolique","Ac
idum mycophenolicum",483-60-3,483603,"CCRIS 5565","NSC 129185",UNII-HU9DX,UNIIHU9DX,T1335,1500674,"Mycophenolic acid","MYCOPHENOLIC ACID"}

> <pdid>
PD001641

> <targets>
{Antibiotic,Apoptosis,Bacterial,Endogenous Metabolite,Fungal}

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

> <pubchem_cids>
{446541}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 62 68  0  0  1  0            999 V2000
    2.3479   -2.2342    0.0000 C   0  0
    1.3857   -1.0835    0.0000 C   0  0
    1.9017    0.3250    0.0000 O   0  0
   -0.0927   -1.3420    0.0000 O   0  0
   -1.0600   -2.4900    0.0000 C   0  0  1  0  0  0
    0.2100   -3.2200    0.0000 C   0  0
    0.2075   -4.7200    0.0000 O   0  0
    1.4900   -2.4900    0.0000 C   0  0  2  0  0  0
    1.4875   -3.9900    0.0000 C   0  0
    2.7600   -3.2200    0.0000 C   0  0  1  0  0  0
    2.7575   -4.7200    0.0000 O   0  0
    4.0400   -2.4900    0.0000 C   0  0
    4.0400   -1.0400    0.0000 C   0  0  1  0  0  0
    4.7600    0.2300    0.0000 O   0  0
    3.4900    0.9500    0.0000 C   0  0
    2.7600   -0.3100    0.0000 C   0  0  2  0  0  0
    3.9139    0.6592    0.0000 O   0  0
    3.6492    2.1365    0.0000 C   0  0
    2.2381    2.6452    0.0000 C   0  0
    4.7950    3.1046    0.0000 O   0  0
    1.4900   -1.0400    0.0000 C   0  0
    0.2100   -0.3100    0.0000 C   0  0  2  0  0  0
    0.2081    1.1912    0.0000 O   0  0
    1.5064    1.9441    0.0000 C   0  0
    2.8067    1.1962    0.0000 O   0  0
    1.5045    3.4449    0.0000 C   0  0
    2.8011    4.1993    0.0000 C   0  0
    2.7961    5.6993    0.0000 C   0  0
    1.4946    6.4450    0.0000 C   0  0
    0.1980    5.6907    0.0000 C   0  0
    0.2030    4.1907    0.0000 C   0  0
   -1.0600   -1.0400    0.0000 C   0  0  2  0  0  0
   -1.0600    0.4600    0.0000 O   0  0
   -2.3300   -0.3100    0.0000 C   0  0
   -3.6100   -1.0400    0.0000 C   0  0  2  0  0  0
   -4.9097   -0.2889    0.0000 O   0  0
   -4.9103    1.2119    0.0000 C   0  0
   -3.6112    1.9619    0.0000 O   0  0
   -6.2098    1.9627    0.0000 C   0  0  2  0  0  0
   -7.5088    1.2126    0.0000 O   0  0
   -6.2103    3.4635    0.0000 C   0  0  1  0  0  0
   -7.5099    4.2143    0.0000 N   0  0
   -7.5104    5.7151    0.0000 C   0  0
   -6.2114    6.4651    0.0000 O   0  0
   -8.8099    6.4659    0.0000 C   0  0
   -8.8126    7.9659    0.0000 C   0  0
  -10.1130    8.7137    0.0000 C   0  0
  -11.4107    7.9614    0.0000 C   0  0
  -11.4081    6.4614    0.0000 C   0  0
  -10.1077    5.7137    0.0000 C   0  0
   -4.9107    4.2139    0.0000 C   0  0
   -4.9085    5.7140    0.0000 C   0  0
   -3.6085    6.4623    0.0000 C   0  0
   -2.3105    5.7105    0.0000 C   0  0
   -2.3125    4.2105    0.0000 C   0  0
   -3.6125    3.4623    0.0000 C   0  0
   -3.6100   -2.4900    0.0000 C   0  0
   -2.3300   -3.2200    0.0000 C   0  0
   -2.0200    0.2800    0.0000 C   0  0
   -0.9882    1.3687    0.0000 C   0  0
   -3.4648    0.6831    0.0000 C   0  0
   -4.9070   -3.2434    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  6
 10 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 13  1  0
 16 17  1  1
 17 18  1  0
 18 19  1  0
 18 20  2  0
 16 21  1  0
 21  8  1  0
 21 22  1  0
 22 23  1  1
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 22 32  1  0
 32 33  1  1
 32 34  1  0
 34 35  1  0
 35 36  1  1
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  6
 39 41  1  0
 41 42  1  1
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 45  1  0
 41 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 56 51  1  0
 35 57  1  0
 57 58  2  3
 58  5  1  0
 58 59  1  0
 59 32  1  0
 59 60  1  0
 59 61  1  0
 57 62  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24055

> <plate>
PLATE 008

> <well>
E8

> <supplier_cmpd_name>
Paclitaxel

> <ctcr_id>
4999

> <supplier_cmpd_id>
T0968

> <smiles>
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)C2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C

> <pd_targets>
{KMT2A,MEN1,LMNA,ITGAV,ITGB3,TUBB2B,RORC,FFP,SLCO1B3,SLCO1B1,MAPT,CYP3A4,TUBA1A,TUBA1B,TUBA1C,TUBA3C,TUBA3E,TUBA4A,TUBB,TUBB1,TUBB2A,TUBB3,TUBB4A,TUBB4B,TUBB6,TUBB8,PMP22,AMPC,THPO,NPSR1,BLM,ABCB11,TH
RB,HIF1A,MERTK,GROES,GROL,LEF,GMNN,CYP2C9,CCKAR,BOTA,RECQL,TUBB5,NR1I2,CYP1A2,MC5R,ERBB2,OPRD1,TACR2,MTOR,FYN,ABCB1,NOD2,TLR4,BCL2}

> <pathway_gtopdb>
{"Epigenetic regulator","Other nuclear protein","Membrane receptor","Structural protein",Enzyme,"Transcription factor",Transporter,"Other cytosolic protein","Unclassified protein","Ion channel",Reader
,Protease,"Nuclear receptor",Transferase,"Electrochemical transporter","Cytochrome P450",Hydrolase,"Family A G protein-coupled receptor","Primary active transporter",Kinase,"Other ion channel",Bromodo
main,"Cysteine protease","Nuclear hormone receptor subfamily 1","SLC superfamily of solute carriers","Cytochrome P450 family 3","Peptide receptor (family A GPCR)","ATP-binding cassette","Protein Kinas
e","Metallo protease","Cytochrome P450 family 2","Cytochrome P450 family 1","Miscellaneous ion channel","Cysteine protease CA clan","Nuclear hormone receptor subfamily 1 group F","SLC21/SLCO family of
 organic anion transporting polypeptides","Cytochrome P450 family 3A","Short peptide receptor (family A GPCR)","ABCB subfamily","Nuclear hormone receptor subfamily 1 group A","TK protein kinase group"
,"Metallo protease MAE clan","Cytochrome P450 family 2C","Nuclear hormone receptor subfamily 1 group I","Cytochrome P450 family 1A","Atypical protein kinase group","Bcl-2 family","Cysteine protease C1
A family","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","Neuropeptide receptor","Nuclear hormone receptor subfamily 1 group A member 2","Tyrosine protein kinase Axl fam
ily","Metallo protease M34 family","Cytochrome P450 2C9","Cholecystokinin receptor","Metallo protease M27 family","Nuclear hormone receptor subfamily 1 group I member 2","Cytochrome P450 1A1","Melanoc
ortin receptor","Tyrosine protein kinase EGFR family","Opioid receptor","Neurokinin receptor","Atypical protein kinase PIKK family","Tyrosine protein kinase Src family","Atypical protein kinase FRAP s
ubfamily","Tyrosine protein kinase SrcA"}

> <pathway_chembl>
{Receptors,Transporters,Enzymes,"Other protein targets","Catalytic receptors","Nuclear hormone receptors","SLC superfamily of solute carriers","Cytochrome P450","G protein-coupled receptors","ATP-bind
ing cassette transporter family",Tubulins,"Kinases (EC 2.7.x.x)","B-cell lymphoma 2 (Bcl-2) protein family",Integrins,"1F. Retinoic acid-related orphans","SLCO family of organic anion transporting pol
ypeptides","CYP3 family","Neuropeptide S receptor","ABCB subfamily","1A. Thyroid hormone receptors","Receptor kinases","CYP2 family: drug metabolising subset","Cholecystokinin receptors","1I. Vitamin 
D receptor-like receptors","CYP1 family","Melanocortin receptors","Opioid receptors","Tachykinin receptors",Atypical,"Pattern recognition receptors","TK: Tyrosine kinase","Phosphatidyl inositol 3' kin
ase-related kinases (PIKK) family","NOD-like receptor family","Toll-like receptor family","Receptor tyrosine kinases (RTKs)","FRAP subfamily","Non-receptor tyrosine kinases (nRTKs)","Type XI RTKs: TAM
 (TYRO3-","AXL- and MER-TK) receptor family","Type I RTKs: ErbB (epidermal growth factor) receptor family","Src family"}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)",Metabolism,"Neuronal System","Developmental Biology",Hemostasis,Disease,"DNA Repair","Metabolism of proteins","Cellular responses to external stimuli","
Signal Transduction","Immune System",Mitotic,"RNA Polymerase II Transcription","Metabolism of lipids","Transmission across Chemical Synapses","Nervous system development","Platelet activation","signal
ing and aggregation","Infectious disease","DNA Double-Strand Break Repair","Post-translational protein modification","Cellular responses to stress","Cell surface interactions at the vascular wall","Bi
ological oxidations","Signaling by GPCR","Abacavir transport and metabolism","Innate Immune System","M Phase","Generic Transcription Pathway","Metabolism of steroids","Neurotransmitter receptors and p
ostsynaptic signal transmission","Biosynthesis of specialized proresolving mediators (SPMs)","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Platelet Aggregation (Plug Formation)","L
eishmania infection","Homology Directed Repair",SUMOylation,"Cellular response to hypoxia","Uptake and actions of bacterial toxins","Mitotic G1 phase and G1/S transition","Phase I - Functionalization 
of compounds","GPCR ligand binding","Mitotic G2-G2/M phases","Axon guidance","HIV Infection","Abacavir transmembrane transport","Toll-like Receptor Cascades","Nucleotide-binding domain","leucine rich 
repeat containing receptor (NLR) signaling pathways","Mitotic Metaphase and Anaphase","Transcriptional regulation by RUNX3","Bile acid and bile salt metabolism","Activation of NMDA receptors and posts
ynaptic events","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","SUMO E3 ligases SUMOylate ta
rget proteins","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Uptake and function of anthrax toxins","G1/S Transition","Cytochrome P450 - arranged by substrate type","Clas
s A/1 (Rhodopsin-like receptors)","Neurotoxicity of clostridium toxins","G2/M Transition","Semaphorin interactions","Transcriptional Regulation by TP53","Host Interactions of HIV factors","Toll Like R
eceptor 5 (TLR5) Cascade","Toll Like Receptor 4 (TLR4) Cascade",Inflammasomes,"Mitotic Anaphase","RUNX3 Regulates Immune Response and Cell Migration","Recycling of bile acids and salts","Post NMDA rec
eptor activation events","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infection","HDR through Homologous Recombination (HRR)","Synthesis of bile acids and bile 
salts","SUMOylation of intracellular receptors","Activation of the pre-replicative complex",Xenobiotics,"Peptide ligand-binding receptors","Toxicity of botulinum toxin type A (botA)","Centrosome matur
ation","Sema4D in semaphorin signaling","Regulation of TP53 Activity","The role of Nef in HIV-1 replication and disease pathogenesis","MyD88 cascade initiated on plasma membrane","MyD88-independent TL
R4 cascade","The NLRP1 inflammasome","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines prod
uction","Homologous DNA Pairing and Strand Exchange","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","CYP2E1 reactions","Loss of proteins required for interphase microtubule org
anization from the centrosome","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Sema4D induced cell migration and growth-cone collapse","Tachykinin receptors bind tachykinins","Regu
lation of TP53 Expression and Degradation","Nef and signal transduction","MAP kinase activation","TRIF(TICAM1)-mediated TLR4 signaling","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic p
hase of homologous DNA pairing and strand exchange","Loss of Nlp from mitotic centrosomes","Sealing of the nuclear envelope (NE) by ESCRT-III","Regulation of TP53 Degradation","activated TAK1 mediates
 p38 MAPK activation","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon"}

> <broad_targets>
{BCL2,MAP2,MAP4,MAPT,NR1I2,TLR4,TUBA1A,TUBA1B,TUBA1C,TUBA3C,TUBA3D,TUBA3E,TUBA4A,TUBB,TUBB1,TUBB2A,TUBB2B,TUBB3,TUBB4A,TUBB4B,TUBB6,TUBB8}

> <broad_moa>
{"tubulin polymerization inhibitor"}

> <synonyms>
{SBI-0051168.P003,SBI0051168.P003,AB0008536,EU-0101201,EU0101201,P1632,C07394,paclitaxel,33069-62-4,33069624,C47H51NO14,"Paclitaxel - Taxol","Paclitaxel  Taxol",S1150_Selleck,S1150Selleck,S1150-Sellec
k,"S1150 Selleck",Spectrum_001536,Spectrum001536,Spectrum-001536,"Spectrum 001536",Spectrum2_000872,Spectrum2000872,Spectrum2-000872,"Spectrum2 000872",Spectrum3_001057,Spectrum3001057,Spectrum3-00105
7,"Spectrum3 001057",Spectrum4_001197,Spectrum4001197,Spectrum4-001197,"Spectrum4 001197",Spectrum5_001491,Spectrum5001491,Spectrum5-001491,"Spectrum5 001491",Probes2_000350,Probes2000350,Probes2-0003
50,"Probes2 000350",Lopac0_001201,Lopac0001201,Lopac0-001201,"Lopac0 001201",BSPBio_00115,BSPBio00115,BSPBio-00115,"BSPBio 00115",T3S2372,T0968,1503908,7-Epitaxol,Paclitaxel,PACLITAXEL}

> <pdid>
PD000814

> <targets>
{}

> <classes>
{antineoplastic}

> <pubchem_cids>
{441276}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 17 19  0  0  1  0            999 V2000
    3.1476   -0.7184    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0  2  0  0  0
   -1.6852   -0.3847    0.0000 C   0  0  1  0  0  0
   -0.7500   -1.5574    0.0000 C   0  0  2  0  0  0
    0.7500   -1.5574    0.0000 C   0  0  1  0  0  0
    1.2135   -2.9844    0.0000 C   0  0
    0.0000   -3.8661    0.0000 C   0  0
   -1.2135   -2.9844    0.0000 C   0  0
   -2.6401   -3.4480    0.0000 C   0  0
   -3.1796   -0.5190    0.0000 O   0  0
   -3.7691    0.8603    0.0000 C   0  0
   -5.2315    1.1940    0.0000 O   0  0
   -2.6395    1.8472    0.0000 C   0  0
   -2.7741    3.3411    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  2  1  0
  8  9  1  6
  9 10  1  0
 10 11  1  0
  7 11  1  6
 11 12  2  0
  6 13  1  1
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16  5  1  0
 16 17  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24056

> <plate>
PLATE 008

> <well>
E9

> <supplier_cmpd_name>
Dehydrocostus Lactone

> <ctcr_id>
13485

> <supplier_cmpd_id>
T2833

> <smiles>
C=C1CC[C@@H]2[C@@H]([C@@H]3[C@H]1CCC3=C)OC(=O)C2=C

> <pd_targets>
{MYB,MURA}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,Transferase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Dehydrocostus lactone",dehydrocostuslactone,477-43-0,477430,"(-)-dehydrocostus lactone","()dehydrocostus lactone",(-)-dehydrocostuslactone,()dehydrocostuslactone,CHEBI:244418,"(3aS,6aR,9aR,9bS)-3,6,
9-trimethylenedecahydroazuleno(4,5-b)furan-2(3H)-one","(3aS,6aR,9aR,9bS)3,6,9trimethylenedecahydroazuleno(4,5b)furan2(3H)one",(3aS,6aR,9aR,9bS)-3,9bS)3,6,9-Trimethyl,9Trimethyl,T2833,"Dehydrocostus La
ctone"}

> <pdid>
PD017403

> <targets>
{IKK?,IKK¦Â}

> <classes>
{NF-¦ÊB}

> <pubchem_cids>
{73174}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 68 75  0  0  1  0            999 V2000
   -2.5885   -7.5033    0.0000 C   0  0  1  0  0  0
   -3.8857   -8.2566    0.0000 C   0  0  1  0  0  0
   -5.1866   -7.5099    0.0000 C   0  0
   -5.1904   -6.0099    0.0000 C   0  0
   -3.8933   -5.2566    0.0000 C   0  0  2  0  0  0
   -3.8971   -3.7566    0.0000 C   0  0
   -2.6000   -3.0033    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0  2  0  0  0
   -0.0019   -2.9967    0.0000 C   0  0  2  0  0  0
   -0.0057   -1.4967    0.0000 C   0  0
    1.2914   -0.7434    0.0000 C   0  0  2  0  0  0
    2.5924   -1.4901    0.0000 C   0  0  1  0  0  0
    3.8895   -0.7368    0.0000 C   0  0  2  0  0  0
    5.1904   -1.4835    0.0000 C   0  0  2  0  0  0
    5.1942   -2.9835    0.0000 C   0  0  1  0  0  0
    3.8971   -3.7368    0.0000 C   0  0
    2.5962   -2.9901    0.0000 C   0  0  2  0  0  0
    1.2990   -3.7434    0.0000 C   0  0  1  0  0  0
    1.3029   -5.2434    0.0000 C   0  0
    0.0057   -5.9967    0.0000 C   0  0
   -1.2952   -5.2500    0.0000 C   0  0
   -2.5923   -6.0033    0.0000 C   0  0  2  0  0  0
    2.6000   -4.4901    0.0000 C   0  0
    6.4952   -3.7302    0.0000 O   0  0
    6.4876   -0.7303    0.0000 O   0  0
    5.2047   -0.0156    0.0000 C   0  0
    2.5878   -0.0317    0.0000 C   0  0
    2.5095    1.4663    0.0000 O   0  0
    1.2876    0.7566    0.0000 O   0  0
   -1.3028   -2.2500    0.0000 C   0  0
    0.0019   -4.4967    0.0000 C   0  0
   -2.5954   -4.5029    0.0000 C   0  0
   -1.2947   -5.2500    0.0000 O   0  0
   -2.5983   -3.0021    0.0000 O   0  0
   -3.8990   -2.2533    0.0000 C   0  0  1  0  0  0
   -5.1987   -3.0023    0.0000 C   0  0  1  0  0  0
   -6.4972   -2.2513    0.0000 C   0  0  2  0  0  0
   -6.4960   -0.7513    0.0000 C   0  0  1  0  0  0
   -5.1964   -0.0023    0.0000 C   0  0  2  0  0  0
   -3.8979   -0.7532    0.0000 O   0  0
   -5.1983    1.4986    0.0000 C   0  0
   -3.9000    2.2515    0.0000 O   0  0
   -3.9020    3.7523    0.0000 C   0  0  1  0  0  0
   -2.6055    4.5067    0.0000 C   0  0  1  0  0  0
   -2.6105    6.0067    0.0000 C   0  0  2  0  0  0
   -3.9120    6.7524    0.0000 C   0  0  1  0  0  0
   -5.2085    5.9981    0.0000 C   0  0  2  0  0  0
   -5.2035    4.4981    0.0000 O   0  0
   -6.5092    6.7468    0.0000 C   0  0
   -6.5121    8.2468    0.0000 O   0  0
   -3.9139    8.2532    0.0000 O   0  0
   -2.6156    9.0061    0.0000 C   0  0  1  0  0  0
   -2.6153   10.5061    0.0000 C   0  0  1  0  0  0
   -1.3162   11.2560    0.0000 C   0  0  1  0  0  0
   -0.0172   10.5058    0.0000 C   0  0  2  0  0  0
   -0.0174    9.0058    0.0000 C   0  0  1  0  0  0
   -1.3165    8.2560    0.0000 O   0  0
    1.2815    8.2556    0.0000 C   0  0
    1.2819   11.2556    0.0000 O   0  0
   -1.3160   12.7560    0.0000 O   0  0
   -3.9142   11.2564    0.0000 O   0  0
   -1.3139    6.7610    0.0000 O   0  0
   -1.3039    3.7611    0.0000 O   0  0
   -7.7945   -0.0003    0.0000 O   0  0
   -7.7968   -3.0003    0.0000 O   0  0
   -5.1999   -4.5023    0.0000 O   0  0
   -3.8819   -9.7566    0.0000 C   0  0
   -1.2876   -8.2500    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 11  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 17 18  1  0
 18  9  1  0
 18 19  1  1
 19 20  1  0
 20 21  2  3
 21  8  1  0
 22 21  1  6
 22  1  1  0
 22  5  1  0
 17 23  1  1
 15 24  1  6
 14 25  1  1
 13 26  1  1
 13 27  1  0
 27 28  1  0
 11 29  1  1
  9 30  1  1
  8 31  1  1
  5 32  1  1
 32 33  2  0
 32 34  1  0
 35 34  1  1
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 35  1  0
 39 41  1  1
 41 42  1  0
 43 42  1  6
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 43  1  0
 47 49  1  6
 49 50  1  0
 46 51  1  1
 52 51  1  1
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 52  1  0
 56 58  1  6
 55 59  1  1
 54 60  1  6
 53 61  1  6
 45 62  1  6
 44 63  1  1
 38 64  1  6
 37 65  1  1
 36 66  1  6
  2 67  1  6
  1 68  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24057

> <plate>
PLATE 008

> <well>
E10

> <supplier_cmpd_name>
Madecassoside

> <ctcr_id>
13351

> <supplier_cmpd_id>
T2813

> <smiles>
[C@@H]1([C@@H](CC[C@@]2(CC[C@@]3([C@@]4(C[C@H]([C@H]5[C@]([C@H]([C@@H](C[C@@]5([C@H]4CC=C3[C@H]12)C)O)O)(C)CO)O)C)C)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C
@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)O)O)O)O)C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

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

> <synonyms>
{Madecassoside,34540-22-2,34540222,"ASIATICOSIDE A",C48H78O20,MFCD00017380,s3843,AKOS008901372,ZINC238808796,AC-6056,AC6056,CCG-270599,CCG270599,AS-15335,AS15335,O905,540M222,Q-100419,Q100419,T2813}

> <pdid>
PD043673

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{45356919}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 27 27  0  0  1  0            999 V2000
    7.7095    0.7464    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0  1  0  0  0
    1.3092    5.2494    0.0000 C   0  0  2  0  0  0
    0.0127    6.0039    0.0000 O   0  0
    2.6108    5.9949    0.0000 C   0  0  1  0  0  0
    2.6160    7.4949    0.0000 O   0  0
    3.9072    5.2405    0.0000 C   0  0  1  0  0  0
    5.2088    5.9860    0.0000 O   0  0
    3.9020    3.7405    0.0000 C   0  0  2  0  0  0
    5.1985    2.9860    0.0000 O   0  0
    2.6004    2.9949    0.0000 C   0  0  2  0  0  0
    2.5953    1.4950    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6016   -2.9971    0.0000 N   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -0.0092   -6.0025    0.0000 O   0  0
   -2.6071   -5.9984    0.0000 O   0  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  1
  7  6  1  1
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  6
 14 16  1  0
 16  7  1  0
 16 17  1  6
  5 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21  3  1  0
 21 22  1  1
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24058

> <plate>
PLATE 008

> <well>
E11

> <supplier_cmpd_name>
Kasugamycin hydrochloride

> <ctcr_id>
6576

> <supplier_cmpd_id>
T2762

> <smiles>
Cl.C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](N)C[C@@H]1NC(=N)C(O)=O

> <pd_targets>
{ALD,FFP,MAPT,ALDH1A1,ALOX15}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein",Transferase,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover",Lipoxygenases}

> <pathway_reactome>
{"Neuronal System",Metabolism,"Transmission across Chemical Synapses","Biological oxidations","Metabolism of lipids","Neurotransmitter receptors and postsynaptic signal transmission","Phase I - Functi
onalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","Biosynthesis of DPA-derived SPMs","Pos
t NMDA receptor activation events","Biosynthesis of DPAn-3 SPMs","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived protectins and resolvins"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial 30S ribosomal subunit inhibitor"}

> <synonyms>
{"Kasugamycin hydrochloride",19408-46-9,19408469,UNII-SXA18D440T,UNIISXA18D440T,Kasumin,SXA18D440T,MFCD00058459,C14H25N3O9.HCl,"Kasugamycin (hydrochloride)","Kasugamycin, monohydrochloride",SR-0500000
1429,SR05000001429,DSSTox_CID_20739,DSSToxCID20739,DSSTox-CID-20739,"DSSTox CID 20739",DSSTox_RID_79582,DSSToxRID79582,DSSTox-RID-79582,"DSSTox RID 79582",DSSTox_GSID_4,DSSToxGSID4,DSSTox-GSID-4,"DSST
ox GSID 4",T2762,1505038,"KASUGAMYCIN HYDROCHLORIDE"}

> <pdid>
PD020126

> <targets>
{}

> <classes>
{antifungal}

> <pubchem_cids>
{88045}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 23 26  0  0  1  0            999 V2000
    1.8382   -3.3930    0.0000 C   0  0
    0.6225   -2.5143    0.0000 C   0  0
   -0.7461   -3.1283    0.0000 C   0  0
    0.5206   -3.5091    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
    2.2391   -0.8519    0.0000 O   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -0.4927    2.6828    0.0000 O   0  0
   -1.9927    2.6681    0.0000 C   0  0
   -2.8862    3.8730    0.0000 O   0  0
   -2.4422    1.2371    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0  1  0  0  0
    0.5147    0.6584    0.0000 C   0  0
    1.1313    2.0258    0.0000 O   0  0
    1.3266   -0.6029    0.0000 O   0  0
    0.3854   -2.0725    0.0000 C   0  0
   -0.1886   -3.4583    0.0000 O   0  0
   -1.6840   -3.3406    0.0000 C   0  0
   -2.6582   -4.4812    0.0000 O   0  0
   -2.0342   -1.8821    0.0000 C   0  0
   -3.4297   -1.3322    0.0000 O   0  0
   -0.7500   -1.0323    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 13 12  1  6
 13  8  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23  5  1  0
 23 13  1  0
 23 17  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24059

> <plate>
PLATE 008

> <well>
F2

> <supplier_cmpd_name>
Bilobalide

> <ctcr_id>
7825

> <supplier_cmpd_id>
T2808

> <smiles>
CC(C)(C)[C@@]1(O)CC2OC(=O)C[C@@]23C(=O)OC4OC(=O)C(O)C134

> <pd_targets>
{KMT2A,MEN1,THRB,ALOX15,HTR3A,GLRB,GLRA2,GLRA1,HTR3B}

> <pathway_gtopdb>
{"Epigenetic regulator","Transcription factor",Enzyme,"Ion channel",Reader,"Nuclear receptor",Oxidoreductase,"Ligand-gated ion channel",Bromodomain,"Nuclear hormone receptor subfamily 1","Glycine rece
ptor","5HT3 receptor","Nuclear hormone receptor subfamily 1 group A","Nuclear hormone receptor subfamily 1 group A member 2"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","Nuclear hormone receptors","Eicosanoid turnover","Ligand-gated ion channels","1A. Thyroid hormone receptors",Lipoxygenases,"5-HT<sub>3</sub> receptors","Glycine rece
ptors"}

> <pathway_reactome>
{"Metabolism of proteins",Metabolism,"Neuronal System","Post-translational protein modification","Metabolism of lipids","Transmission across Chemical Synapses",SUMOylation,"Biosynthesis of specialized
 proresolving mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal transmission","SUMO E3 ligases SUMOylate target proteins","Biosynthesis of DPA-derived SPMs","SUMOylation of intrace
llular receptors","Biosynthesis of DPAn-3 SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins"}

> <broad_targets>
{GLRA1,GLRA2,GLRB,HTR3A,HTR3B}

> <broad_moa>
{"GABA receptor modulator"}

> <synonyms>
{W220275,SW220275-1,SW2202751,BRD-A35837007-001-01-2,BRDA35837007001012,S2276,Bilobalide}

> <pdid>
PD012307

> <targets>
{Apoptosis,Autophagy,Endogenous Metabolite}

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

> <pubchem_cids>
{129010088}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 23 26  0  0  1  0            999 V2000
    0.1423    1.5763    0.0000 C   0  0
    0.0479    0.0793    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 O   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0  2  0  0  0
    2.8524   -0.2919    0.0000 O   0  0
    3.4192   -2.8384    0.0000 C   0  0
    4.4371   -3.9401    0.0000 C   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 16 15  1  6
 16  6  1  0
 16 10  1  0
  7 17  1  0
 17  3  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20  3  1  0
 20 21  1  1
 20 22  1  0
 22 23  3  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24060

> <plate>
PLATE 008

> <well>
F3

> <supplier_cmpd_name>
Levonorgestrel

> <ctcr_id>
619

> <supplier_cmpd_id>
T1263

> <smiles>
CC[C@]12CCC3C(CCC4=CC(=O)CC[C@H]34)C1CC[C@@]2(O)C#C

> <pd_targets>
{PGR,SRD5A1,ESR1,AR,SHBG,NR3C1,LMNA,KMT2A,MEN1,AMPC,SLC6A4}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Secreted protein","Nuclear receptor",Oxidoreductase,"Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subf
amily 3 group A","Nuclear hormone receptor subfamily 3 group C member 3","Nuclear hormone receptor subfamily 3 group A member 1","Nuclear hormone receptor subfamily 3 group C member 4","Nuclear hormon
e receptor subfamily 3 group C member 1","Other nuclear protein","Epigenetic regulator",Transporter,Reader,Hydrolase,"Electrochemical transporter",Bromodomain,"SLC superfamily of solute carriers","SLC
06 neurotransmitter transporter family"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors","3A. Estrogen receptors",Transporters,"SLC superfamily of solute carriers","SLC6 neurotransmitter trans
porter family","Monoamine transporter subfamily"}

> <pathway_reactome>
{"Metabolism of proteins",Metabolism,"Gene expression (Transcription)","Post-translational protein modification","Metabolism of lipids","RNA Polymerase II Transcription",SUMOylation,"Metabolism of ste
roids","Generic Transcription Pathway","SUMO E3 ligases SUMOylate target proteins","Metabolism of steroid hormones","Transcriptional regulation by RUNX1","Transcriptional regulation by RUNX2","FOXO-me
diated transcription","SUMOylation of intracellular receptors","Androgen biosynthesis","RUNX1 regulates estrogen receptor mediated transcription","RUNX2 regulates bone development","FOXO-mediated tran
scription of oxidative stress","metabolic and neuronal genes","RUNX2 regulates osteoblast differentiation","Cell Cycle","Neuronal System",Mitotic,"Transmission across Chemical Synapses","M Phase","Neu
rotransmitter clearance","Mitotic Metaphase and Anaphase","Serotonin clearance from the synaptic cleft","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Refor
mation"}

> <broad_targets>
{AR,ESR1,PGR,SRD5A1}

> <broad_moa>
{"progesterone receptor agonist"}

> <synonyms>
{norgestrel,6533-00-2,6533002,Spectrum_001019,Spectrum001019,Spectrum-001019,"Spectrum 001019",Spectrum2_001007,Spectrum2001007,Spectrum2-001007,"Spectrum2 001007",Spectrum3_000525,Spectrum3000525,Spe
ctrum3-000525,"Spectrum3 000525",Spectrum4_000454,Spectrum4000454,Spectrum4-000454,"Spectrum4 000454",Spectrum5_001236,Spectrum5001236,Spectrum5-001236,"Spectrum5 001236",BSPBio_002109,BSPBio002109,BS
PBio-002109,"BSPBio 002109",KBioGR_000868,KBioGR000868,KBioGR-000868,"KBioGR 000868",KBioSS_001499,KBioSS001499,KBioSS-001499,"KBioSS 001499",DivK1c_000608,DivK1c000608,DivK1c-000608,"DivK1c 000608",S
PECTRUM1500441,SPBio_001133,SPBio001133,SPBio-001133,"SPBio 001133",CHEMBL4571597,SCHEMBL14360765,CHEBI:91741,HMS501O10,KB,T1263,T2597,1500441,Levonorgestrel,Norgestrel,NORGESTREL}

> <pdid>
PD001660

> <targets>
{Reactive Oxygen Species}

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

> <pubchem_cids>
{5702096}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 42 48  0  0  1  0            999 V2000
    2.6018   -5.9994    0.0000 C   0  0
    3.9008   -5.2492    0.0000 O   0  0
    3.9014   -3.7484    0.0000 C   0  0
    2.6012   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.8967   -0.7484    0.0000 C   0  0
    5.1969   -1.4963    0.0000 C   0  0
    6.4939   -0.7411    0.0000 O   0  0
    6.4894    0.7589    0.0000 C   0  0
    5.1993   -2.9963    0.0000 C   0  0
    6.4995   -3.7442    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.3114    2.9665    0.0000 C   0  0
    1.8032    3.1233    0.0000 O   0  0
    2.4133    1.7530    0.0000 C   0  0
    3.8805    1.4410    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5973    1.5031    0.0000 O   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -1.2935    3.7495    0.0000 O   0  0
   -1.2883    5.2495    0.0000 C   0  0
    0.0133    5.9950    0.0000 C   0  0
    0.0185    7.4950    0.0000 O   0  0
   -1.2780    8.2495    0.0000 C   0  0
   -1.2728    9.7495    0.0000 C   0  0
   -2.5796    7.5040    0.0000 O   0  0
   -2.5848    6.0040    0.0000 C   0  0
   -3.8864    5.2585    0.0000 C   0  0
   -5.1828    6.0129    0.0000 O   0  0
   -3.8915    3.7585    0.0000 C   0  0
   -5.1932    3.0130    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.7124   -4.0030    0.0000 O   0  0
   -3.1022   -5.3733    0.0000 C   0  0
   -1.6105   -5.2165    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10  3  1  0
 10 11  1  0
 12  5  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
 13 17  1  6
 17 18  2  0
 14 19  1  0
 19 20  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 23  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 21  1  0
 32 33  1  0
 19 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 36  2  0
 40 41  1  0
 41 42  2  0
 42 12  1  0
 42 34  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24061

> <plate>
PLATE 008

> <well>
F4

> <supplier_cmpd_name>
Etoposide

> <ctcr_id>
4351

> <supplier_cmpd_id>
T0132

> <smiles>
COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](OC4OC5COC(C)OC5C(O)C4O)c6cc7OCOc7cc26

> <pd_targets>
{TOP2A,ALOX15,TOP2B,SLCO1B3,NCOA1,LMP1,NCOA3,BLM,LMNA,GAA,RECQL,PMP22,POLB,GMNN,APEX1,NPSR1,NFO,MTOR,KMT2A,MEN1,RORC}

> <pathway_gtopdb>
{Enzyme,Transporter,"Epigenetic regulator","Unclassified protein","Other nuclear protein","Membrane receptor","Transcription factor",Isomerase,Oxidoreductase,"Electrochemical transporter",Writer,Hydro
lase,"Family A G protein-coupled receptor",Kinase,Reader,"Nuclear receptor","SLC superfamily of solute carriers","Histone acetyltransferase","Peptide receptor (family A GPCR)","Protein Kinase",Bromodo
main,"Nuclear hormone receptor subfamily 1","SLC21/SLCO family of organic anion transporting polypeptides","SRC family","Short peptide receptor (family A GPCR)","Atypical protein kinase group","Nuclea
r hormone receptor subfamily 1 group F","Neuropeptide receptor","Atypical protein kinase PIKK family","Nuclear hormone receptor subfamily 1 group F member 3","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"DNA topoisomerases","Eicosanoid turnover","SLC superfamily of solute carriers","Chromatin modifying enzymes","3.2.1.- Glycosidases","G protein-coupled receptors","Kina
ses (EC 2.7.x.x)","Nuclear hormone receptors",Lipoxygenases,"SLCO family of organic anion transporting polypeptides","2.3.1.48 Histone acetyltransferases (HATs)","Neuropeptide S receptor",Atypical,"1F
. Retinoic acid-related orphans","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,"Metabolism of proteins","DNA Repair",Disease,"Developmental Biology","Gene expression (Transcription)",Mitotic,"Metabolism of lipids","Post-translational protein modification
","DNA Double-Strand Break Repair","Diseases of metabolism","Nervous system development","Base Excision Repair","Infectious disease","RNA Polymerase II Transcription","Mitotic G1 phase and G1/S transi
tion","Biosynthesis of specialized proresolving mediators (SPMs)",SUMOylation,"Metabolism of steroids","Regulation of lipid metabolism by PPARalpha","Homology Directed Repair","M Phase","Diseases of c
arbohydrate metabolism","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Resolution of Abasic Sites (AP sites)","Leishmania infection","Generic Transcription Pathway","G0 and Early G1
","Biosynthesis of DPA-derived SPMs","SUMO E3 ligases SUMOylate target proteins","Bile acid and bile salt metabolism","PPARA activates gene expression","HDR through Homologous Recombination (HRR) or S
ingle Strand Annealing (SSA)","Mitotic Metaphase and Anaphase","Glycogen storage diseases","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","G1/S Transition","Leishmania 
parasite growth and survival","Transcriptional Regulation by TP53","Transcriptional regulation by RUNX3","Transcription of E2F targets under negative control by DREAM complex","Biosynthesis of DPAn-3 
SPMs","SUMOylation of DNA replication proteins","Recycling of bile acids and salts","Synthesis of bile acids and bile salts","HDR through Homologous Recombination (HRR)","Mitotic Anaphase","Glycogen s
torage disease type II (GAA)","PCNA-Dependent Long Patch Base Excision Repair","Activation of the pre-replicative complex","Anti-inflammatory response favouring Leishmania parasite infection","Regulat
ion of TP53 Activity","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of DPAn-3-derived protectins and resolvins","Synthesis of bile acids and bile salts via 27-hydroxycholesterol",
"Homologous DNA Pairing and Strand Exchange","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Regulation of TP53 Expression and Degradation","Presynaptic p
hase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation"}

> <broad_targets>
{TOP2A,TOP2B}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{"Vepesid J","Epipodophyllotoxin VP-16213","Epipodophyllotoxin VP16213",VP-16,VP16,NSC141540,"Etopophos (Bristol Meyers)","4'-Demethylepipodophyllotoxin ethylidene-.beta.-D-glucoside","4'Demethylepipo
dophyllotoxin ethylidene.beta.Dglucoside",BSPBio_001067,BSPBio001067,BSPBio-001067,"BSPBio 001067",KBioGR_000407,KBioGR000407,KBioGR-000407,"KBioGR 000407",KBioSS_000407,KBioSS000407,KBioSS-000407,"KB
ioSS 000407",CHEMBL16671,SCHEMBL5020107,BCBcMAP01_000114,BCBcMAP01000114,BCBcMAP01-000114,"BCBcMAP01 000114",KBio2_0004,KBio20004,KBio2-0004,"KBio2 0004",141540,"NSC 141540",Etoposide}

> <pdid>
PD001532

> <targets>
{}

> <classes>
{"Topoisomerase II Inhibitors"}

> <pubchem_cids>
{439525}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 21 24  0  0  0  0            999 V2000
    4.8170   -4.7955    0.0000 C   0  0
    3.3334   -4.5740    0.0000 O   0  0
    2.7822   -3.1780    0.0000 C   0  0
    3.7175   -2.0053    0.0000 C   0  0
    3.1695   -0.6090    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 N   0  0
    0.0000    3.2286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.8100   -0.4996    0.0000 C   0  0
   -3.2620   -0.8758    0.0000 C   0  0
   -3.6623   -2.3214    0.0000 C   0  0
   -5.1144   -2.6975    0.0000 O   0  0
   -2.6105   -3.3908    0.0000 C   0  0
   -1.1558   -3.0222    0.0000 C   0  0
    0.0836   -3.8671    0.0000 O   0  0
    1.2990   -2.9545    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 12  1  0
 18 19  1  0
 19 20  1  0
 20  3  1  0
 20 21  2  0
 21  6  1  0
 21 12  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24062

> <plate>
PLATE 008

> <well>
F5

> <supplier_cmpd_name>
Galanthamine HBr

> <ctcr_id>
4336

> <supplier_cmpd_id>
T0086

> <smiles>
COc1ccc2CN(C)CCC34C=CC(O)CC3Oc1c24

> <pd_targets>
{ACHE,BCHE,ALDH1A1,LMNA,CHRNA7}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Ion channel",Hydrolase,Oxidoreductase,"Ligand-gated ion channel","Nicotinic acetylcholine receptor","Nicotinic acetylcholine receptor alpha subunit"}

> <pathway_chembl>
{Enzymes,"Ion channels","Acetylcholine turnover","Ligand-gated ion channels","Nicotinic acetylcholine receptors"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Neuronal System","Metabolism of lipids","Biological oxidations",Mitotic,"Transmission across Chemical Synapses","Phospholipid metabolism","Phase I - Functionalization of comp
ounds","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Glycerophospholipid biosynthesis","Ethanol oxidation","Mitotic Metaphase and Anaphase","Acetylcholine binding and do
wnstream events","Synthesis of PC","Mitotic Anaphase","Postsynaptic nicotinic acetylcholine receptors","Nuclear Envelope (NE) Reassembly","Highly calcium permeable postsynaptic nicotinic acetylcholine
 receptors","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ACHE,BCHE,CHRNA1,CHRNA10,CHRNA2,CHRNA3,CHRNA4,CHRNA5,CHRNA6,CHRNA7,CHRNA9,CHRNB1,CHRNB2,CHRNB3,CHRNB4,CHRND,CHRNE,CHRNG}

> <broad_moa>
{"acetylcholinesterase inhibitor"}

> <synonyms>
{Epigalanthamin,MLS000766281,LSM-1597,LSM1597,NSC100058,Epi-Galantamine,EpiGalantamine,epigalanthamine,Ent-Galantamine,EntGalantamine,"Galanthamine #",Dihydrogalantamine,NSC-100058,"Galanthamine,(3.al
pha.-","Galanthamine,(3.alpha.","Galantamine; HSDB 7361",Oprea1_097473,Oprea1097473,Oprea1-097473,"Oprea1 097473",Oprea1_098077,Oprea1098077,Oprea1-098077,"Oprea1 098077",SCHEMBL220427,T0086,"NSC 1000
58","Galanthamine HBr",Jilkon}

> <pdid>
PD001452

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{3449}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 36 39  0  0  1  0            999 V2000
    9.0964   -0.7233    0.0000 C   0  0
    7.8010   -1.4797    0.0000 N   0  0
    6.4972   -0.7364    0.0000 C   0  0  1  0  0  0
    6.4920    0.7636    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0  1  0  0  0
    5.1852    3.0091    0.0000 N   0  0
    3.8939    0.7546    0.0000 C   0  0  2  0  0  0
    2.5923    1.5001    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0  1  0  0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3032    3.7490    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.7248    1.2135    0.0000 O   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -4.9999    0.6696    0.0000 O   0  0
   -6.2788   -0.1141    0.0000 C   0  0  2  0  0  0
   -7.5963    0.6047    0.0000 C   0  0
   -8.8766   -0.1768    0.0000 N   0  0
   -7.6335    2.1051    0.0000 C   0  0
   -8.9502    2.8235    0.0000 O   0  0
   -6.2395   -1.6136    0.0000 C   0  0  2  0  0  0
   -7.5185   -2.3974    0.0000 O   0  0
   -4.9213   -2.3293    0.0000 C   0  0  2  0  0  0
   -4.8820   -3.8288    0.0000 O   0  0
   -3.6423   -1.5456    0.0000 C   0  0  1  0  0  0
   -2.3422   -2.2936    0.0000 O   0  0
   -2.7248   -1.2135    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
    5.2007   -1.4909    0.0000 C   0  0  2  0  0  0
    5.2059   -2.9909    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  6
  5  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  6
 11 10  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  1
 14 15  1  0
 13 16  1  0
 16 17  1  1
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  1
 21 22  1  0
 21 23  1  0
 23 24  1  0
 20 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  1
 27 29  1  0
 29 18  1  0
 29 30  1  6
 18 31  1  0
 32 31  1  1
 32 16  1  0
 32 33  1  0
 33 11  1  0
 33 34  1  1
  9 35  1  0
 35  3  1  0
 35 36  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24063

> <plate>
PLATE 008

> <well>
F6

> <supplier_cmpd_name>
Hygromycin B

> <ctcr_id>
2015

> <supplier_cmpd_id>
T1022

> <smiles>
CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H]3OC4(O[C@H](C(N)CO)[C@H](O)[C@H](O)[C@H]4O)O[C@@H]3[C@@H]2O)[C@@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Spectrum2_000918,Spectrum2000918,Spectrum2-000918,"Spectrum2 000918",BSPBio_002516,BSPBio002516,BSPBio-002516,"BSPBio 002516",SPECTRUM1505362,SPBio_000796,SPBio000796,SPBio-000796,"SPBio 000796",CHEM
BL3039137,CCG-39049,CCG39049,NCGC00178623-01,NCGC0017862301,1505362,"HYGROMYCIN B"}

> <pdid>
PD000911

> <targets>
{}

> <classes>
{"anthelmintic; LD50 ip (rat) 63mg/Kg",antibacterial}

> <pubchem_cids>
{6728943}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 22 24  0  0  1  0            999 V2000
   -1.8778    2.7573    0.0000 C   0  0
   -1.0947    1.4779    0.0000 N   0  0
    0.0000    0.6568    0.0000 C   0  0
   -0.6568   -0.6386    0.0000 C   0  0
   -1.8063   -1.3319    0.0000 C   0  0  2  0  0  0
   -2.9112   -2.3464    0.0000 O   0  0
   -0.8393    0.0000    0.0000 C   0  0  2  0  0  0
    0.9488    0.0000    0.0000 C   0  0
    1.8975   -0.8028    0.0000 C   0  0  2  0  0  0
    1.6421    0.6933    0.0000 C   0  0
    2.6599   -2.0832    0.0000 O   0  0
    1.9266   -3.3927    0.0000 C   0  0
    0.4267   -3.4119    0.0000 O   0  0
    2.6932   -4.6829    0.0000 C   0  0  2  0  0  0
    4.1939   -4.6606    0.0000 C   0  0
    4.9253   -3.3510    0.0000 O   0  0
    1.9600   -5.9924    0.0000 C   0  0
    2.7243   -7.2831    0.0000 C   0  0
    1.9888   -8.5904    0.0000 C   0  0
    0.4888   -8.6071    0.0000 C   0  0
   -0.2755   -7.3164    0.0000 C   0  0
    0.4600   -6.0092    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  6
  5  7  1  0
  7  2  1  0
  7  8  1  1
  8  9  1  0
  9 10  1  0
 10  3  1  0
  9 11  1  6
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  6
 15 16  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24064

> <plate>
PLATE 008

> <well>
F7

> <supplier_cmpd_name>
Anisodamine

> <ctcr_id>
3315

> <supplier_cmpd_id>
T0970

> <smiles>
CN1C2C[C@H](O)[C@@H]1C[C@H](C2)OC(=O)[C@H](CO)c3ccccc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{ADRA1A}

> <broad_moa>
{"lipid peroxidase inhibitor"}

> <synonyms>
{"anisodamine hydrobromide",anisodamine,Spectrum_001251,Spectrum001251,Spectrum-001251,"Spectrum 001251",Spectrum2_000732,Spectrum2000732,Spectrum2-000732,"Spectrum2 000732",Spectrum3_001242,Spectrum3
001242,Spectrum3-001242,"Spectrum3 001242",Spectrum4_001802,Spectrum4001802,Spectrum4-001802,"Spectrum4 001802",Spectrum5_000503,Spectrum5000503,Spectrum5-000503,"Spectrum5 000503",BSPBio_002744,BSPBi
o002744,BSPBio-002744,"BSPBio 002744",KBioGR_002407,KBioGR002407,KBioGR-002407,"KBioGR 002407",KBioSS_001731,KBioSS001731,KBioSS-001731,"KBioSS 001731",SPECTRUM300047,SPBio_000684,SPBio000684,SPBio-00
0684,"SPBio 000684",KBio2_001731,KBio2001731,KBio2-001731,"KBio2 001731",KBio2_004299,KBio2004299,KBio2-004299,"KBio2 004299",KBio2_006867,KBio2006867,KBio2-006867,"KBio2 006867",KBio3_00224,KBio30022
4,KBio3-00224,"KBio3 00224",T0970,300047,Anisodamine,ANISODAMINE}

> <pdid>
PD002043

> <targets>
{}

> <classes>
{antispasmodic,anticholinergic}

> <pubchem_cids>
{6710677}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

132145  0  0  0  0            999 V2000
  -11.6783   14.6779    0.0000 C   0  0
  -11.6726   13.1779    0.0000 C   0  0
  -10.3705   12.4316    0.0000 C   0  0
  -10.3649   10.9307    0.0000 C   0  0
   -9.0628   10.1844    0.0000 C   0  0
   -9.0571    8.6836    0.0000 C   0  0
   -7.7550    7.9372    0.0000 C   0  0
   -7.7494    6.4364    0.0000 C   0  0
   -6.4473    5.6901    0.0000 C   0  0
   -6.4416    4.1893    0.0000 C   0  0
   -7.7381    3.4348    0.0000 O   0  0
   -5.1395    3.4429    0.0000 N   0  0
   -5.1339    1.9421    0.0000 C   0  0
   -6.4286    1.1846    0.0000 C   0  0
   -6.4199   -0.3154    0.0000 C   0  0
   -5.1165   -1.0578    0.0000 C   0  0
   -3.8218   -0.3003    0.0000 O   0  0
   -3.8305    1.1997    0.0000 C   0  0
   -2.5335    1.9549    0.0000 O   0  0
   -1.2300    1.2100    0.0000 C   0  0
    0.0200    1.9600    0.0000 C   0  0
    1.3400    1.1800    0.0000 C   0  0
    1.3400   -0.2600    0.0000 C   0  0
    0.0200   -1.0300    0.0000 C   0  0
   -1.2300   -0.2800    0.0000 C   0  0
   -2.5000   -1.0300    0.0000 O   0  0
   -2.5000   -2.5900    0.0000 C   0  0
   -3.8000   -3.3200    0.0000 C   0  0
   -3.8000   -4.8800    0.0000 C   0  0
   -2.3700   -5.7000    0.0000 C   0  0
   -1.1100   -4.8400    0.0000 C   0  0
   -1.1200   -3.3200    0.0000 C   0  0
   -2.4200   -7.1700    0.0000 C   0  0
   -0.7400   -7.9200    0.0000 C   0  0
   -0.7900   -9.1700    0.0000 C   0  0
   -1.6587   -9.6653    0.0000 O   0  0
    0.4900   -9.8600    0.0000 N   0  0
    1.7900   -9.2500    0.0000 C   0  0
    3.0100  -10.0600    0.0000 C   0  0
    2.9600  -11.6300    0.0000 C   0  0
    4.3400  -12.2800    0.0000 C   0  0
    5.5200  -11.6300    0.0000 C   0  0
    5.5200   -9.9000    0.0000 C   0  0
    4.2300   -9.3000    0.0000 C   0  0
    4.1900   -7.7800    0.0000 C   0  0
    5.4400   -6.9200    0.0000 C   0  0
    5.4100   -5.2900    0.0000 C   0  0
    4.1500   -4.6700    0.0000 C   0  0
    2.8000   -5.5400    0.0000 C   0  0
    2.8500   -7.0800    0.0000 C   0  0
    1.5000   -4.8800    0.0000 C   0  0
    0.2800   -5.7000    0.0000 C   0  0
   -0.6150   -5.2540    0.0000 O   0  0
    0.3600   -7.1700    0.0000 N   0  0
    1.4200   -3.4000    0.0000 N   0  0
    2.6400   -2.5900    0.0000 C   0  0
    3.9618   -3.2990    0.0000 O   0  0
    2.6400   -0.9500    0.0000 C   0  0
    3.8300   -0.1000    0.0000 N   0  0
    3.8300    4.0400    0.0000 C   0  0
    5.3300    4.0511    0.0000 O   0  0
    3.7800    7.4300    0.0000 C   0  0
    5.0000    8.2600    0.0000 C   0  0
    5.0300    9.8400    0.0000 C   0  0
    6.0600   10.6400    0.0000 C   0  0
    7.6200    9.9700    0.0000 C   0  0
    7.6200    8.5100    0.0000 C   0  0
    6.4000    7.6100    0.0000 C   0  0
    8.9590    7.8339    0.0000 O   0  0
    6.0900   12.1400    0.0000 O   0  0
    6.1400   13.6700    0.0000 C   0  0
    7.4600   14.4800    0.0000 C   0  0
    7.4600   16.0500    0.0000 C   0  0
    6.1400   16.8000    0.0000 C   0  0
    4.7900   15.9800    0.0000 C   0  0
    4.8400   14.4000    0.0000 C   0  0
    3.1900   15.9800    0.0000 C   0  0
    2.5600   14.5600    0.0000 C   0  0
    3.7667   13.6691    0.0000 O   0  0
    1.0900   13.2800    0.0000 N   0  0
    1.0900   10.2200    0.0000 C   0  0
    0.0000    9.4000    0.0000 C   0  0
    0.0000    7.9400    0.0000 C   0  0
    1.3000    7.2400    0.0000 C   0  0
    1.3400    5.6900    0.0000 C   0  0
    0.0200    4.9100    0.0000 C   0  0
    0.0200    3.4200    0.0000 O   0  0
   -1.2800    5.6100    0.0000 C   0  0
   -1.2800    7.1100    0.0000 C   0  0
    2.6523    4.9634    0.0000 Cl  0  0
    2.3900    9.5600    0.0000 C   0  0
    3.6436   10.3837    0.0000 O   0  0
    2.4800    8.1000    0.0000 N   0  0
    2.3722   17.2375    0.0000 N   0  0
    8.7690   13.7475    0.0000 O   0  0
    6.7740   -7.6059    0.0000 O   0  0
    6.7461   -9.0379    0.0000 O   0  0
    8.1087   -9.6671    0.0000 C   0  0
    9.3367   -8.8058    0.0000 C   0  0
   10.6967   -9.4385    0.0000 C   0  0
   10.8287  -10.9327    0.0000 C   0  0
    9.6008  -11.7941    0.0000 C   0  0
    8.2407  -11.1614    0.0000 O   0  0
    9.7298  -13.2894    0.0000 C   0  0
    8.5006  -14.1491    0.0000 O   0  0
   12.1887  -11.5654    0.0000 O   0  0
   11.9246   -8.5770    0.0000 O   0  0
    9.2046   -7.3116    0.0000 O   0  0
    4.3875  -13.7792    0.0000 O   0  0
    1.8893   -7.7517    0.0000 C   0  0
    1.0586   -7.1951    0.0000 O   0  0
    2.7866   -7.3102    0.0000 O   0  0
   -3.7267   -7.9010    0.0000 O   0  0
   -3.7500   -9.4017    0.0000 C   0  0
   -5.0583  -10.1354    0.0000 C   0  0
   -5.0771  -11.6353    0.0000 C   0  0
   -3.7876  -12.4015    0.0000 C   0  0
   -2.4792  -11.6678    0.0000 C   0  0
   -2.4604  -10.1680    0.0000 O   0  0
   -1.1874  -12.4318    0.0000 C   0  0
    0.1199  -11.6963    0.0000 O   0  0
   -3.8064  -13.9014    0.0000 O   0  0
   -6.3855  -12.3689    0.0000 O   0  0
   -6.3501   -9.3714    0.0000 N   0  0
   -7.6581  -10.1073    0.0000 C   0  0
   -8.9493   -9.3438    0.0000 O   0  0
   -7.6743  -11.6072    0.0000 C   0  0
   -4.6630   -2.8149    0.0000 Cl  0  0
   -5.1047   -2.5586    0.0000 C   0  0
   -5.9665   -3.0659    0.0000 O   0  0
   -7.7146   -1.0729    0.0000 O   0  0
   -7.7319    1.9271    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 20  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  2  3
 30 31  1  0
 31 32  2  3
 32 27  1  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  3
 40 41  1  0
 41 42  2  3
 42 43  1  0
 43 44  2  3
 44 39  1  0
 44 45  1  0
 45 46  2  3
 46 47  1  0
 47 48  2  3
 48 49  1  0
 49 50  2  3
 50 45  1  0
 49 51  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 54 34  1  0
 51 55  1  0
 55 56  1  0
 56 57  2  0
 56 58  1  0
 58 23  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 60 62  1  0
 62 63  1  0
 63 64  2  3
 64 65  1  0
 65 66  2  3
 66 67  1  0
 67 68  2  3
 68 63  1  0
 67 69  1  0
 65 70  1  0
 70 71  1  0
 71 72  2  3
 72 73  1  0
 73 74  2  3
 74 75  1  0
 75 76  2  3
 76 71  1  0
 75 77  1  0
 77 78  1  0
 78 79  2  0
 78 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  2  3
 84 85  1  0
 85 86  2  3
 86 87  1  0
 87 21  1  0
 86 88  1  0
 88 89  2  3
 89 83  1  0
 85 90  1  0
 81 91  1  0
 91 92  2  0
 91 93  1  0
 93 62  1  0
 77 94  1  0
 72 95  1  0
 46 96  1  0
 43 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  1  0
102103  1  0
103 98  1  0
102104  1  0
104105  1  0
101106  1  0
100107  1  0
 99108  1  0
 41109  1  0
 38110  1  0
110111  2  0
110112  1  0
 33113  1  0
113114  1  0
114115  1  0
115116  1  0
116117  1  0
117118  1  0
118119  1  0
119114  1  0
118120  1  0
120121  1  0
117122  1  0
116123  1  0
115124  1  0
124125  1  0
125126  2  0
125127  1  0
 28128  1  0
 16129  1  0
129130  1  0
 15131  1  0
 14132  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24065

> <plate>
PLATE 008

> <well>
F8

> <supplier_cmpd_name>
Teicoplanin

> <ctcr_id>
11181

> <supplier_cmpd_id>
T0967

> <smiles>
CCCCCCCCCC(=O)NC1C(C(C(OC1OC2=C3C=C4C=C2OC5=C(C=C(C=C5)C(C6C(=O)NC(C7=CC(=CC(=C7C8=C(C=CC(=C8)C(C(=O)N6)NC(=O)C4NC(=O)C9C1=CC(=CC(=C1)O)OC1=C(C=CC(=C1)C(C(=O)NC(CC1=CC(=C(O3)C=C1)Cl)C(=O)N9)N)O)O)OC1C
(C(C(C(O1)CO)O)O)O)O)C(=O)O)OC1C(C(C(C(O1)CO)O)O)NC(=O)C)Cl)CO)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"bacterial cell wall synthesis inhibitor"}

> <synonyms>
{61036-62-2,61036622,"Teicoplanin A2-3","Teicoplanin A23","Teicoplanin complex",MFCD05664625,AS-35099,AS35099,FT-0652101,FT0652101,T0967,Teicoplanin}

> <pdid>
PD044176

> <targets>
{Antibiotic}

> <classes>
{Microbiology&Virology}

> <pubchem_cids>
{16170201}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 16 18  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.0972    0.1560    0.0000 C   0  0
   -5.9786   -1.0577    0.0000 C   0  0
   -5.7073    1.5264    0.0000 N   0  0
   -4.8257    2.7399    0.0000 C   0  0
   -3.3339    2.5831    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  6  1  0
 15  9  1  0
  7 16  2  0
 16  3  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24066

> <plate>
PLATE 008

> <well>
F9

> <supplier_cmpd_name>
Harmine

> <ctcr_id>
1401

> <supplier_cmpd_id>
T1711

> <smiles>
COc1ccc2c([nH]c3c(C)nccc23)c1

> <pd_targets>
{HTR2C,HTR6,ADRA2A,ALDH1A1,HPGD,CYP1A2,CLK1,DYRK1A,CCNT1,CDK9,NISCH,DYRK2,DYRK3,ACHE,DYRK4,CSNK1D,KDM4E,CCNA1,CCNA2,CDK2,MAOA,HSD17B10,CYP2D6,ADRA2B,ADRA2C,DYRK1B,HTR2A,HASPIN,RORC,CYP3A4,CSNK1E,PIM3,
SLC6A2,CDK5,CDK5R1,GSK3-BETA,GSK3A,CLK4,KLK7,CCNB1,CCNB2,CCNB3,CDK1,HTR7,CLK2,HIF1A,ABCG2}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Other cytosolic protein","Epigenetic regulator","Transcription factor",Transporter,"Family A G protein-coupled receptor",Oxidoreductase,"Cytochrome P450",Kinase,Hydrolase,
Eraser,"Nuclear receptor","Electrochemical transporter",Protease,"Primary active transporter","Small molecule receptor (family A GPCR)","Cytochrome P450 family 1","Protein Kinase","Lysine demethylase"
,"Cytochrome P450 family 2","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","SLC superfamily of solute carriers","Serine protease","Cysteine protease","ATP-binding cassette","Monoami
ne receptor","Cytochrome P450 family 1A","CMGC protein kinase group","CK1 protein kinase group","Jumonji domain-containing","Cytochrome P450 family 2D","Other protein kinase group","Nuclear hormone re
ceptor subfamily 1 group F","Cytochrome P450 family 3A","CAMK protein kinase group","SLC06 neurotransmitter transporter family","Serine protease PA clan","Cysteine protease CA clan","ABCG subfamily","
Serotonin receptor","Adrenergic receptor","Cytochrome P450 1A1","CMGC protein kinase CLK family","CMGC protein kinase DYRK family","CMGC protein kinase CDK family","CK1 protein kinase CK1 family","Cyt
ochrome P450 2D6","Other protein kinase Haspin family","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","CAMK protein kinase PIM family","CMGC protein kinase GSK family","
Serine protease S1A subfamily","Cysteine protease C1A family","CMGC protein kinase Dyrk1 subfamily","CMGC protein kinase CDK9 subfamily","CMGC protein kinase Dyrk2 subfamily","CMGC protein kinase CDC2
 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"G protein-coupled receptors","Eicosanoid turnover","Cytochrome P450","Kinases (EC 2.7.x.x)","Acetylcholine turnover","Chromatin modifying enzymes","Catecholamine turno
ver","Catalytic receptors","Nuclear hormone receptors","SLC superfamily of solute carriers","Peptidases and proteinases","ATP-binding cassette transporter family","5-Hydroxytryptamine receptors",Adren
oceptors,"Prostaglandin synthases","CYP1 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CK1: Casein kinase 1","1.14.11.- Histone demethylases","CYP2 family: drug metabolising subset","Recept
or kinases","1F. Retinoic acid-related orphans","CYP3 family","CAMK: Calcium/calmodulin-dependent protein kinases","SLC6 neurotransmitter transporter family","PA: Serine (S) Peptidases","ABCG subfamil
y","CLK family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Casein kinase 1 (CK1) family","Other protein kinases","PIM family","Monoamine transporter subfamily","S1
: Chymotrypsin","Dyrk1 subfamily","Dyrk2 subfamily","Haspin family"}

> <pathway_reactome>
{"Signal Transduction",Disease,Metabolism,"Cell Cycle","Gene expression (Transcription)","Extracellular matrix organization","Cellular responses to external stimuli","Signaling by GPCR","Infectious di
sease","Biological oxidations","Metabolism of lipids",Mitotic,"RNA Polymerase II Transcription","Metabolism of amino acids and derivatives","Disorders of transmembrane transporters","Degradation of th
e extracellular matrix","Cellular responses to stress","Abacavir transport and metabolism","GPCR ligand binding","Leishmania infection","Phase I - Functionalization of compounds","Biosynthesis of spec
ialized proresolving mediators (SPMs)","Mitotic G1 phase and G1/S transition","Generic Transcription Pathway","Phospholipid metabolism","Mitotic G2-G2/M phases","Branched-chain amino acid catabolism",
"SLC transporter disorders","Cellular response to hypoxia","Abacavir transmembrane transport","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","Ethanol oxidation","Bios
ynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","G0 and Early G1","Transcriptional Regulation by TP53","Glycerophospholipid biosynthesis","G2/M Transition","Amine Oxidase 
reactions","Transcriptional regulation by RUNX3","Defective SLC6A2 causes orthostatic intolerance (OI)","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Amine ligand-binding
 receptors","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of D-series resolvins",Xenobiotics,"Regulation of TP53 Activity","Synthesis of PC","Centrosome maturation
","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of maresins","Serotonin receptors","ADORA2B mediated ant
i-inflammatory cytokines production",Adrenoceptors,"Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Regulation of TP53 Activity through Phosphorylation","Loss of proteins required f
or interphase microtubule organization from the centrosome","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","Loss of Nlp from mitotic centrosomes"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HARMINE,442-51-3,442513,"7-Methoxy-1-methyl-9H-pyrido(3,4-b)indole","7Methoxy1methyl9Hpyrido(3,4b)indole",Banisterine,Telepathine,Leucoharmine,Yageine,Yajeine,Harmin,"9H-Pyrido(3,4-b)indole, 7-methox
y-1-methyl-","9HPyrido(3,4b)indole, 7methoxy1methyl",7-Methoxy-1-methyl-9H-beta-carboline,7Methoxy1methyl9Hbetacarboline,Banisterin,Telepathin,Yagein,1-Methyl-7-met,1Methyl7met,T1711,T2811,1500867,Har
mine,"Harmine hydrochloride"}

> <pdid>
PD001545

> <targets>
{DYRK1A,MAO,"5-HT Receptor",DYRK}

> <classes>
{CNS stimulant,antiparkinsonian,GPCR/G Protein,Neuronal Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{5280953}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 25 29  0  0  1  0            999 V2000
    5.9856   -0.5337    0.0000 C   0  0
    4.9181    0.5201    0.0000 C   0  0
    3.4746    0.1241    0.0000 C   0  0
    2.8334   -1.0961    0.0000 C   0  0
    1.7373   -0.5377    0.0000 C   0  0  2  0  0  0
    3.9710    1.7373    0.0000 C   0  0
    2.6473    1.9855    0.0000 N   0  0  1  0  0  0
    1.7993    3.1230    0.0000 C   0  0
    0.3102    3.1023    0.0000 C   0  0
   -0.5584    1.9027    0.0000 C   0  0
    0.0000    0.5584    0.0000 C   0  0
   -1.0961   -0.4757    0.0000 N   0  0
   -2.4818    0.0000    0.0000 C   0  0
   -3.4332   -1.1582    0.0000 C   0  0
   -4.7776   -0.8893    0.0000 C   0  0
   -5.2119    0.4550    0.0000 C   0  0
   -4.2605    1.4891    0.0000 C   0  0
   -2.8955    1.1582    0.0000 C   0  0
    1.0134    0.1448    0.0000 C   0  0  1  0  0  0
    0.4550   -0.9927    0.0000 C   0  0
    2.2750    0.8480    0.0000 C   0  0  1  0  0  0
    2.2131   -0.7532    0.0000 C   0  0
    3.5910   -0.1603    0.0000 O   0  0
    2.0380   -2.2437    0.0000 O   0  0
    3.2400   -3.1410    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  5  4  1  1
  5  6  1  0
  7  6  1  6
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 10  1  0
 18 13  1  0
 11 19  1  0
 19 20  1  0
 20  5  1  0
 19 21  1  0
 21  3  1  6
 21  7  1  0
 19 22  1  1
 22 23  2  0
 22 24  1  0
 24 25  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24067

> <plate>
PLATE 008

> <well>
F10

> <supplier_cmpd_name>
Catharanthine sulfate

> <ctcr_id>
4209

> <supplier_cmpd_id>
T3023

> <smiles>
CCC1=C[C@@H]2C[N@]3CCc4c([nH]c5ccccc45)[C@@](C2)([C@@H]13)C(=O)OC

> <pd_targets>
{KMT2A,MEN1,BCHE,TRPM8,TRPA1,CACNA1C,TRPV1}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Ion channel",Reader,Hydrolase,"Voltage-gated ion channel",Bromodomain,"Transient receptor potential channel","Voltage-gated calcium channel"}

> <pathway_chembl>
{Enzymes,"Ion channels","Acetylcholine turnover","Voltage-gated ion channels","Transient Receptor Potential channels","Voltage-gated calcium channels"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Developmental Biology","Metabolism of lipids","Ion channel transport","Nervous system development","Phospholipid metabolism","Stimuli-sensing channels","Axo
n guidance","Glycerophospholipid biosynthesis","TRP channels","NCAM signaling for neurite out-growth","Synthesis of PC","NCAM1 interactions"}

> <broad_targets>
{}

> <broad_moa>
{"tubulin polymerization inhibitor"}

> <synonyms>
{RESTW18,Catharanthine,2468-21-5,2468215,UNII-WT0YJV846J,UNIIWT0YJV846J,WT0YJV846J,CHEMBL2163793,(+)-Catharanthine,(+)Catharanthine,"Catharanthine Base","EINECS 219-586-6","EINECS 2195866",CHEBI:3469,
"Catharanthine, >=95 (HPLC)",HMS2095F15,HMS3652A13,HMS3712F15,HMS3885K13,BDBM50396009,MFCD01753356,s3202,ZINC5,T3023,T2782,Prestw-187,"Catharanthine sulfate"}

> <pdid>
PD012035

> <targets>
{Calcium Channel}

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

> <pubchem_cids>
{5458190}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 19 21  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8813   -1.4408    0.0000 C   0  0  2  0  0  0
   -4.8896   -2.5354    0.0000 O   0  0
   -6.2433   -1.8893    0.0000 C   0  0  2  0  0  0
   -7.5587   -2.6066    0.0000 C   0  0
   -7.5961   -4.1061    0.0000 O   0  0
   -6.0471   -0.4022    0.0000 C   0  0  1  0  0  0
   -7.1349    0.6307    0.0000 O   0  0
   -4.5721   -0.1292    0.0000 C   0  0  2  0  0  0
   -3.9177    1.2205    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  2  1  0
 10  6  2  0
 11  7  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  6
 14 15  1  0
 13 16  1  0
 16 17  1  1
 16 18  1  0
 18 11  1  0
 18 19  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24068

> <plate>
PLATE 008

> <well>
F11

> <supplier_cmpd_name>
Vidarabine

> <ctcr_id>
1871

> <supplier_cmpd_id>
T1506

> <smiles>
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O

> <pd_targets>
{AHCY,NS5B,ADCY5,DPP4,TK,KMT2A,MEN1,RXFP1,HIF1A,AMPC,HTT,MAPK1,RORC,CYP3A4,LMNA,ADORA2A,ADORA2B,SLC28A1,ADORA1,ADORA3,GAPDH,AK,SLC28A2,SLC29A1,PI4K2A,PI4K2B,STAT6,DOT1L,PI4KA,PI4KB,SLC28A3,PRKACA,PRKA
CB,PRKAR2A,PRKAR2B,MAP3K7,TRPM4,MAPT,ADK,ADOK}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Membrane receptor","Transcription factor","Unclassified protein","Other nuclear protein",Hydrolase,Transferase,Lyase,Protease,Reader,"Family A G protein-coupled recepto
r",Kinase,"Nuclear receptor","Cytochrome P450","Serine protease",Bromodomain,"Peptide receptor (family A GPCR)","Protein Kinase","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","Seri
ne protease SC clan","Relaxin-like peptide receptor (family A GPCR)","CMGC protein kinase group","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","Serine protease S9B subfami
ly","Relaxin receptor","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","CMGC protein kinase ERK1",Transporter,"Ion channel","Electrochem
ical transporter",Oxidoreductase,Writer,"Voltage-gated ion channel","Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers","Protein methyltransferase","Transient receptor poten
tial channel","Nucleotide-like receptor (family A GPCR)","SLC28 and SLC29 families of nucleoside transporters","AGC protein kinase group","TKL protein kinase group","Adenosine receptor","SLC28 Na+-cou
pled nucleoside transport family","SLC29 Facilitative nucleoside transporter family","AGC protein kinase PKA family","TKL protein kinase MLK family","TKL protein kinase TAK1 subfamily","Other cytosoli
c protein"}

> <pathway_chembl>
{Enzymes,Receptors,"Adenosine turnover","Cyclic nucleotide turnover/signalling","Peptidases and proteinases","G protein-coupled receptors","Kinases (EC 2.7.x.x)","Nuclear hormone receptors","Cytochrom
e P450","Adenylyl cyclases (ACs)","SC: Serine (S) Peptidases","Relaxin family peptide receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","1F. Retinoic acid-related orphans","CYP3 family","S9: 
Prolyl oligopeptidase","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily",Transporters,"Other protein targets","Ion channels","SLC superfamily of solute carriers","Glycerophospholipid t
urnover","Transcription factors","Chromatin modifying enzymes","Catalytic receptors","Voltage-gated ion channels","SLC28 and SLC29 families of nucleoside transporters","Adenosine receptors","Phosphati
dylinositol kinases","STAT transcription factors","2.1.1.43 Histone methyltransferases (HMTs)","Receptor kinases","Transient Receptor Potential channels","SLC28 family","SLC29 family","TKL: Tyrosine k
inase-like","Mixed Lineage Kinase (MLK) family","TAK1 subfamily"}

> <pathway_reactome>
{Disease,"Neuronal System","Metabolism of proteins","Cellular responses to external stimuli","Gene expression (Transcription)","Immune System",Metabolism,"Cell Cycle","Diseases of metabolism","Infecti
ous disease","Transmission across Chemical Synapses","Peptide hormone metabolism","Cellular responses to stress","RNA Polymerase II Transcription","Innate Immune System","Metabolism of lipids",Mitotic
,"Metabolic disorders of biological oxidation enzymes","SARS-CoV Infections","Neurotransmitter receptors and postsynaptic signal transmission","Incretin synthesis",secretion,"and inactivation","Leishm
ania infection","Cellular response to hypoxia","Generic Transcription Pathway","Toll-like Receptor Cascades","Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","Defective AHCY cause
s Hypermethioninemia with S-adenosylhomocysteine hydrolase deficiency (HMAHCHD)","Potential therapeutics for SARS","GABA receptor activation",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GL
P-1)","Leishmania parasite growth and survival","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Transcriptional Regulation by MECP2","Toll Like Receptor 5 (TLR5) Cascade","
Transcriptional regulation by RUNX3","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","GABA B receptor activation","Anti-inflammatory response favouring Leishmania parasite infectio
n","Regulation of MECP2 expression and activity","MyD88 cascade initiated on plasma membrane","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of maresins","Mitotic Anaphase","Activa
tion of GABAB receptors","ADORA2B mediated anti-inflammatory cytokines production","MAP kinase activation","Biosynthesis of maresin-like SPMs","Nuclear Envelope (NE) Reassembly","Adenylate cyclase inh
ibitory pathway","MAPK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclear Envelope (NE) Reformation","ERK/MAPK targets","ERKs are inactivated","Transport of small molecules","Sign
al Transduction","Chromatin organization","SLC-mediated transmembrane transport","Signaling by GPCR","Metabolism of carbohydrates","Chromatin modifying enzymes","Ion channel transport","Transport of v
itamins",nucleosides,"and related molecules","GPCR ligand binding","Glucose metabolism","Phospholipid metabolism","Cytosolic sensors of pathogen-associated DNA","PKMTs methylate histone lysines","Stim
uli-sensing channels","Transport of nucleosides and free purine and pyrimidine bases across the plasma membrane","Class A/1 (Rhodopsin-like receptors)",Gluconeogenesis,"PI Metabolism","STING mediated 
induction of host immune responses","Toll Like Receptor 4 (TLR4) Cascade","TRP channels","Nucleotide-like (purinergic) receptors","Synthesis of PIPs at the early endosome membrane","STAT6-mediated ind
uction of chemokines","MyD88-independent TLR4 cascade","Adenosine P1 receptors","TRIF(TICAM1)-mediated TLR4 signaling","TRAF6-mediated induction of TAK1 complex within TLR4 complex","Activation of NMD
A receptors and postsynaptic events","Post NMDA receptor activation events","Activation of AMPK downstream of NMDARs","Metabolism of nucleotides","Nucleotide salvage","Purine salvage"}

> <broad_targets>
{ADA}

> <broad_moa>
{antiviral}

> <synonyms>
{Vidarabine,"Adenine arabinoside",Ara-A,AraA,5536-17-4,5536174,Arabinosyladenine,Vira-A,ViraA,Spongoadenosine,Araadenosine,"Arabinosyl adenine",9-beta-D-Arabinofuranosyladenine,9betaDArabinofuranosyla
denine,"Arabinoside adenine","Vidarabine anhydrous",Vidarabin,9-BETA-D-ARABINOFURANOSYL-ADENIN,9BETADARABINOFURANOSYLADENIN,T1506,T0853,SAM002564191,1500609,Prestw-768,Adenosine,CPD000471872,VIDARABIN
E}

> <pdid>
PD002089

> <targets>
{Apoptosis,Autophagy,Endogenous Metabolite,Nucleoside Antimetabolite/Analog,Antibiotic,HSV}

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

> <pubchem_cids>
{21704}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 18 18  0  0  1  0            999 V2000
    5.1937   -3.0093    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    3.8912   -5.2578    0.0000 N   0  0
    5.1887   -6.0105    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0031    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  2  5  1  0
  5  6  2  0
  5  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  1  0
 12 13  1  1
 13 14  1  0
 12 15  1  0
 15 16  1  6
 15 17  1  0
 17  8  1  0
 17 18  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24069

> <plate>
PLATE 008

> <well>
G2

> <supplier_cmpd_name>
Streptozocin

> <ctcr_id>
794

> <supplier_cmpd_id>
T1507

> <smiles>
CN(N=O)C(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O

> <pd_targets>
{LEF,CYP2D6,CYP2C19}

> <pathway_gtopdb>
{Enzyme,Protease,"Cytochrome P450","Metallo protease","Cytochrome P450 family 2","Metallo protease MAE clan","Cytochrome P450 family 2D","Cytochrome P450 family 2C","Metallo protease M34 family","Cyto
chrome P450 2D6","Cytochrome P450 2C19"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{Disease,Metabolism,"Infectious disease","Biological oxidations","Uptake and actions of bacterial toxins","Phase I - Functionalization of compounds","Uptake and function of anthrax toxins","Cytochrome
 P450 - arranged by substrate type",Xenobiotics,"CYP2E1 reactions"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RESTW73,27771-EP2295416A2,27771EP2295416A2,streptozocin,STREPTOZOTOCIN,streptozosin,Zanosar,18883-66-4,18883664,Estreptozocina,Streptozocine,Streptozocinium,Streptozocinum,alpha-Streptozocin,alphaStr
eptozocin,"streptozotocin (stz)",N-D-Glucosyl-(2)-N'-nitrosomethylurea,NDGlucosyl(2)N'nitrosomethylurea,C8H15N3O7,CHEBI:9288,N-D-G,NDG,T1507,1500543,Prestw-732,Streptozocin,STREPTOZOSIN,Streptozotocin
}

> <pdid>
PD001753

> <targets>
{}

> <classes>
{antineoplastic,"alkylating agent"}

> <pubchem_cids>
{29327}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 16 17  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987    1.5004    0.0000 C   0  0  1  0  0  0
   -2.7390    2.9810    0.0000 C   0  0
   -4.2067    3.2905    0.0000 C   0  0  2  0  0  0
   -4.8190    4.6599    0.0000 O   0  0
   -4.9546    1.9903    0.0000 C   0  0  1  0  0  0
   -6.4447    1.8344    0.0000 C   0  0
   -7.3266    3.0478    0.0000 O   0  0
   -3.9492    0.8772    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  3
  8  2  1  0
  9  6  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  6
 14 15  1  0
 13 16  1  0
 16  9  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24070

> <plate>
PLATE 008

> <well>
G3

> <supplier_cmpd_name>
Decitabine

> <ctcr_id>
7375

> <supplier_cmpd_id>
T1508

> <smiles>
NC1=NC(=O)N(C=N1)[C@H]2C[C@H](O)[C@@H](CO)O2

> <pd_targets>
{DNMT1,DNMT3A,DNMT3B}

> <pathway_gtopdb>
{"Epigenetic regulator",Writer,Reader,"DNA methyltransferase","Methyl-lysine/arginine binding protein","PWWP domain"}

> <pathway_chembl>
{Enzymes,"2.1.1.- Methyltransferases"}

> <pathway_reactome>
{"Metabolism of proteins","Post-translational protein modification",SUMOylation,"SUMO E3 ligases SUMOylate target proteins","SUMOylation of DNA methylation proteins"}

> <broad_targets>
{DNMT1,DNMT3A}

> <broad_moa>
{"DNA methyltransferase inhibitor"}

> <synonyms>
{Decitabine,5-Aza-2'-deoxycytidine,5Aza2'deoxycytidine,2353-33-5,2353335,Dacogen,5-Azadeoxycytidine,5Azadeoxycytidine,2'-Deoxy-5-azacytidine,2'Deoxy5azacytidine,AzadC,5-aza-CdR,5azaCdR,5-aza-dC,5azadC
,Dezocitidine,"NSC 127716",Dac,5-aza-2-deoxycytidine,5aza2deoxycytidine,UNII-776B62CQ27,UNII776B62CQ27,5A2dc,NSC-127716,NSC127716,4-Amino-1-(2-deoxy-beta-D-erythro-pentofurano,4Amino1(2deoxybetaDeryth
ropentofurano,T1508,S1200,decitabine}

> <pdid>
PD003319

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

> <classes>
{}

> <pubchem_cids>
{451668}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 56 59  0  0  1  0            999 V2000
    4.3400    0.9300    0.0000 O   0  0
    4.5000    2.4500    0.0000 C   0  0  1  0  0  0
    4.6374    3.9437    0.0000 O   0  0
    3.3000    3.2800    0.0000 C   0  0
    3.3684    4.7784    0.0000 O   0  0
    2.0600    2.5800    0.0000 C   0  0
    1.8859    1.0901    0.0000 O   0  0
    0.9900    3.5700    0.0000 N   0  0
   -0.3600    3.1800    0.0000 C   0  0  2  0  0  0
   -0.7700    1.7900    0.0000 C   0  0
    0.1282    0.5886    0.0000 O   0  0
   -2.2500    1.7900    0.0000 O   0  0
   -3.0300    0.4800    0.0000 C   0  0  1  0  0  0
   -2.0600   -0.7300    0.0000 C   0  0  1  0  0  0
   -2.5600   -2.1500    0.0000 C   0  0  1  0  0  0
   -3.9640   -2.6781    0.0000 O   0  0
   -1.2100   -2.9100    0.0000 C   0  0
   -1.8700   -5.0300    0.0000 C   0  0
   -3.3364   -5.3457    0.0000 O   0  0
   -0.4500   -6.6300    0.0000 C   0  0  1  0  0  0
    1.2900   -6.0600    0.0000 C   0  0
    3.4100   -6.5900    0.0000 C   0  0
    3.4100   -4.8000    0.0000 C   0  0
    4.5700   -3.9100    0.0000 C   0  0  1  0  0  0
    4.3000   -2.4200    0.0000 C   0  0
    5.5000   -1.4500    0.0000 C   0  0  2  0  0  0
    6.8275   -2.1560    0.0000 O   0  0
    6.8805   -3.6551    0.0000 C   0  0
    5.6200    0.1000    0.0000 C   0  0  2  0  0  0
    6.9800    0.7100    0.0000 C   0  0  1  0  0  0
    8.2040   -0.1575    0.0000 O   0  0
    8.0654   -1.6511    0.0000 C   0  0
    7.0800    2.2400    0.0000 C   0  0
    5.8600    3.0600    0.0000 C   0  0  1  0  0  0
    5.9875    4.5546    0.0000 C   0  0
    5.9693   -4.4504    0.0000 C   0  0
    4.3331   -7.7723    0.0000 C   0  0
   -0.7909   -8.0847    0.0000 C   0  0
   -2.2260   -8.5211    0.0000 C   0  0
   -0.5813   -0.4783    0.0000 C   0  0
   -4.5249    0.3786    0.0000 C   0  0
   -5.1867   -0.9684    0.0000 C   0  0
   -6.6841   -1.0698    0.0000 C   0  0  1  0  0  0
   -7.3474   -2.4152    0.0000 C   0  0
   -8.8442   -2.5135    0.0000 C   0  0  1  0  0  0
   -9.5051   -3.8610    0.0000 O   0  0
   -8.6698   -5.1069    0.0000 C   0  0
   -9.6777   -1.2664    0.0000 C   0  0  2  0  0  0
  -11.1745   -1.3646    0.0000 O   0  0
   -9.0144    0.0790    0.0000 C   0  0
   -7.5177    0.1773    0.0000 C   0  0
   -5.3606    1.6243    0.0000 C   0  0
   -1.4000    4.1800    0.0000 C   0  0
   -1.0400    5.5700    0.0000 C   0  0
    0.3400    5.9800    0.0000 C   0  0
    1.3600    4.9600    0.0000 C   0  0
  1  2  1  0
  2  3  1  6
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  1
 27 28  1  0
 26 29  1  0
 29  1  1  1
 29 30  1  0
 30 31  1  6
 31 32  1  0
 30 33  1  0
 33 34  1  0
 34  2  1  0
 34 35  1  6
 24 36  1  1
 22 37  1  0
 20 38  1  1
 38 39  1  0
 14 40  1  6
 13 41  1  1
 41 42  2  0
 43 42  1  1
 43 44  1  0
 44 45  1  0
 45 46  1  1
 46 47  1  0
 45 48  1  0
 48 49  1  6
 48 50  1  0
 50 51  1  0
 51 43  1  0
 41 52  1  0
  9 53  1  6
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56  8  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24071

> <plate>
PLATE 008

> <well>
G4

> <supplier_cmpd_name>
Ascomycin

> <ctcr_id>
12827

> <supplier_cmpd_id>
T2481

> <smiles>
O1[C@@]2(O)C(=O)C(=O)N3[C@H](C(=O)O[C@@H]([C@@H]([C@@H](O)CC(=O)[C@@H](/C=C(/C[C@@H](C[C@H](OC)[C@@H]1[C@@H](OC)C[C@H]2C)C)\C)CC)C)/C(=C/[C@H]1C[C@@H](OC)[C@H](O)CC1)/C)CCCC3

> <pd_targets>
{FKBP1A,RORC,FKBP4,THRB}

> <pathway_gtopdb>
{Enzyme,"Transcription factor",Isomerase,"Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group A","Nuclea
r hormone receptor subfamily 1 group F member 3","Nuclear hormone receptor subfamily 1 group A member 2"}

> <pathway_chembl>
{Enzymes,Receptors,"Peptidyl-prolyl cis/trans isomerases","Nuclear hormone receptors","1F. Retinoic acid-related orphans","1A. Thyroid hormone receptors"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Cellular responses to external stimuli","Metabolism of proteins","Diseases of signal transduction by growth factor receptors and second messengers","RNA Pol
ymerase II Transcription","Cellular responses to stress","Post-translational protein modification","Signaling by TGF-beta Receptor Complex in Cancer","Generic Transcription Pathway","Cellular response
 to heat stress",SUMOylation,"Loss of Function of TGFBR1 in Cancer","Transcriptional regulation by RUNX3","HSF1-dependent transactivation","SUMO E3 ligases SUMOylate target proteins","TGFBR1 LBD Mutan
ts in Cancer","RUNX3 Regulates Immune Response and Cell Migration","Attenuation phase","SUMOylation of intracellular receptors"}

> <broad_targets>
{FKBP1A}

> <broad_moa>
{"calcineurin inhibitor"}

> <synonyms>
{BRD-K99369265-001-01-4,BRDK99369265001014,ascomycin,Immunomycin,104987-12-4,104987124,FK520,"FR 900520","FK 520",UNII-AUF4U5NSJK,UNIIAUF4U5NSJK,C43H69NO12,AUF4U5NSJK,"L 683590",L-683590,L683590,CHEMB
L8597,CHEBI:29582,MFCD06198665,"Ascomycin (FK520)",FR-900520,FR900520,"Ascomycin from Streptomyces hygrosco",T2481,Ascomycin}

> <pdid>
PD012698

> <targets>
{"calcineurin phosphatase"}

> <classes>
{Others}

> <pubchem_cids>
{5282071}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 33 37  0  0  1  0            999 V2000
   -2.3055   -1.9725    0.0000 H   0  0
   -1.1994   -2.9857    0.0000 C   0  0  2  0  0  0
    0.0176   -3.8625    0.0000 C   0  0
    1.2276   -2.9759    0.0000 C   0  0  1  0  0  0
    1.4597   -3.9486    0.0000 H   0  0
    2.7188   -3.2225    0.0000 C   0  0  2  0  0  0
    2.1632   -4.0540    0.0000 H   0  0
    3.5054   -4.4870    0.0000 C   0  0  2  0  0  0
    2.9422   -5.8773    0.0000 C   0  0
    4.9608   -4.1239    0.0000 C   0  0
    6.1100   -5.0879    0.0000 O   0  0
    5.0652   -2.6275    0.0000 O   0  0
    3.6830   -2.0735    0.0000 C   0  0  2  0  0  0
    4.7606   -1.0300    0.0000 H   0  0
    3.1700   -0.6639    0.0000 C   0  0  2  0  0  0
    4.1459    0.4764    0.0000 C   0  0
    5.6207    0.2024    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0  1  0  0  0
    2.7253    0.6962    0.0000 H   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 N   0  0
    0.7500   -1.5574    0.0000 C   0  0  1  0  0  0
   -0.1252   -2.7756    0.0000 H   0  0
   -1.4770   -4.4470    0.0000 C   0  0  2  0  0  0
   -0.4453   -5.5182    0.0000 C   0  0
   -1.1669   -6.8332    0.0000 C   0  0  2  0  0  0
   -0.5272   -8.1899    0.0000 C   0  0
   -2.6406   -6.5532    0.0000 C   0  0
   -3.7332   -7.5809    0.0000 O   0  0
   -2.8297   -5.0652    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13  6  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  1
 16 17  1  0
 15 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24  2  1  0
 24 25  1  0
 25  4  1  0
 25 18  1  0
 25 26  1  1
  2 27  1  0
 27 28  1  6
 28 29  1  0
 29 30  1  6
 29 31  1  0
 31 32  2  0
 31 33  1  0
 33 27  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24072

> <plate>
PLATE 008

> <well>
G5

> <supplier_cmpd_name>
Neotuberostemonine

> <ctcr_id>
13401

> <supplier_cmpd_id>
T4953

> <smiles>
[H][C@]1(C[C@@]2([H])[C@]3([H])[C@H](C)C(=O)O[C@]3([H])[C@H](CC)[C@@]3([H])CCCCN1[C@@]23[H])[C@@H]1C[C@H](C)C(=O)O1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{EOTUBEROSTEMONIN,CS-0023550,CS0023550,W1111,AKOS032948153,neotuberostemonine,143120-46-1,143120461,CHEBI:69386,C22H33NO4,CHEMBL479493,SCHEMBL19197265,HY-N3196,HYN3196,ZINC44431068,Q27137725}

> <pdid>
PD071373

> <targets>
{NOS}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{11667940}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 31 33  0  0  1  0            999 V2000
   -4.5468    6.8759    0.0000 O   0  0
   -4.5738    5.3762    0.0000 C   0  0
   -5.8863    4.6501    0.0000 O   0  0
   -3.2882    4.6017    0.0000 C   0  0
   -3.3152    3.1011    0.0000 C   0  0
   -2.0297    2.3266    0.0000 C   0  0
   -2.0567    0.8260    0.0000 C   0  0
   -0.8100    0.0300    0.0000 C   0  0  1  0  0  0
   -0.7985   -1.4700    0.0000 C   0  0
   -0.8100    1.5100    0.0000 O   0  0
    0.5500    2.3600    0.0000 C   0  0
    0.5708    3.8599    0.0000 O   0  0
    1.9200    1.4500    0.0000 C   0  0  1  0  0  0
    0.3800    1.8800    0.0000 C   0  0
   -0.6100    0.6500    0.0000 C   0  0
    0.6400   -0.8800    0.0000 C   0  0  2  0  0  0
    1.9200    0.0000    0.0000 C   0  0  1  0  0  0
    3.0900   -1.0200    0.0000 C   0  0
    4.6300   -0.6600    0.0000 C   0  0
    5.2400    0.7200    0.0000 C   0  0
    4.6300    1.9300    0.0000 C   0  0
    3.1900    2.3600    0.0000 C   0  0
    6.7406    0.8138    0.0000 C   0  0
    7.5706   -0.4356    0.0000 O   0  0
    7.4084    2.1579    0.0000 O   0  0
    8.9054    2.2524    0.0000 C   0  0
    0.6493    0.7959    0.0000 C   0  0
   -0.6737    0.0889    0.0000 O   0  0
    0.6980    2.2959    0.0000 O   0  0
   -0.5754    3.0886    0.0000 C   0  0
   -1.9757    5.3277    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  1
 14 15  1  0
 16 15  1  1
 16  8  1  0
 16 17  1  0
 17 13  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 13  1  0
 20 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 17 27  1  1
 27 28  2  0
 27 29  1  0
 29 30  1  0
  4 31  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24073

> <plate>
PLATE 008

> <well>
G6

> <supplier_cmpd_name>
Pseudolaric Acid B

> <ctcr_id>
11460

> <supplier_cmpd_id>
T1922

> <smiles>
O=C(O)/C(=C/C=C/[C@@]1(C)OC(=O)[C@@]23CC[C@@H]1[C@]2(CCC(=CC3)C(=O)OC)C(=O)OC)/C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"HSDB 8110",ZINC33953227,AKOS015897130,AC-6065,AC6065,3B1-008274,3B1008274,T1922,"Pseudolaric Acid B"}

> <pdid>
PD098564

> <targets>
{p38,Apoptosis,Autophagy,Ferroptosis,Fungal,HBV}

> <classes>
{MAPK,Anti-infection,Apoptosis,Autophagy}

> <pubchem_cids>
{6436202}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 20 21  0  0  1  0            999 V2000
    5.3192   -0.2597    0.0000 C   0  0
    4.1500    0.6800    0.0000 C   0  0  1  0  0  0
    2.5200    0.3600    0.0000 C   0  0
    2.3100   -1.1700    0.0000 C   0  0
    1.3300   -1.6300    0.0000 C   0  0
    0.1900   -1.1200    0.0000 C   0  0
    0.0000    0.3600    0.0000 C   0  0
   -1.5600    0.8100    0.0000 C   0  0  2  0  0  0
   -3.0100    0.3400    0.0000 C   0  0
   -3.9100    1.5700    0.0000 C   0  0  2  0  0  0
   -5.4100    1.5671    0.0000 O   0  0
   -3.0100    2.8100    0.0000 C   0  0
   -1.5600    2.3300    0.0000 C   0  0  1  0  0  0
    0.0000    2.8600    0.0000 C   0  0  1  0  0  0
    1.1178    1.8598    0.0000 O   0  0
    0.3300    4.3600    0.0000 C   0  0
    2.3100    4.3400    0.0000 C   0  0
    2.6310    5.8738    0.0000 C   0  0
    2.2348    4.4271    0.0000 O   0  0
    4.1100    2.4200    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 13 12  1  1
 13  8  1  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20  2  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24074

> <plate>
PLATE 008

> <well>
G7

> <supplier_cmpd_name>
Brefeldin A

> <ctcr_id>
7964

> <supplier_cmpd_id>
T6062

> <smiles>
C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@@H](O)\C=C\C(=O)O1

> <pd_targets>
{NR0B1,THRB,PRNP,TGR,KMT2A,MEN1}

> <pathway_gtopdb>
{"Transcription factor","Surface antigen",Enzyme,"Epigenetic regulator","Nuclear receptor",Reader,"Nuclear hormone receptor subfamily 0","Nuclear hormone receptor subfamily 1",Bromodomain,"Nuclear hor
mone receptor subfamily 0 group B","Nuclear hormone receptor subfamily 1 group A","Nuclear hormone receptor subfamily 0 group B member 1","Nuclear hormone receptor subfamily 1 group A member 2"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","0B. DAX-like receptors","1A. Thyroid hormone receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","Metabolism of proteins","Developmental Biology","RNA Polymerase II Transcription","Post-translational protein modification","Nervous system development","Generic Tr
anscription Pathway",SUMOylation,"Axon guidance","Nuclear Receptor transcription pathway","SUMO E3 ligases SUMOylate target proteins","NCAM signaling for neurite out-growth","SUMOylation of intracellu
lar receptors","NCAM1 interactions"}

> <broad_targets>
{ARF1,CYTH2}

> <broad_moa>
{"protein synthesis inhibitor"}

> <synonyms>
{"brefeldin A",Cyanein,Decumbin,NSC56310,NSC89671,20350-15-6,20350156,SMR001565520,MLS002701937,MLS002702862,NSC107456,NSC244390,"B 174987","(+)-4-epi-Brefeldin A","(+)4epiBrefeldin A",SCHEMBL4345242,
CHEMBL1734306,60132-23-2,60132232,BFA,CP-0070,CP0070,J3.554.023G}

> <pdid>
PD003694

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5351204}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 40 44  0  0  1  0            999 V2000
   -0.4131   -0.5338    0.0000 C   0  0
    1.0856   -0.5676    0.0000 C   0  0  1  0  0  0
    0.3078   -1.8492    0.0000 O   0  0
    1.8659   -1.9175    0.0000 C   0  0  2  0  0  0
    3.3040   -1.5823    0.0000 C   0  0  2  0  0  0
    4.7367   -2.0817    0.0000 C   0  0  1  0  0  0
    4.8924   -0.6625    0.0000 C   0  0
    6.1783    0.1098    0.0000 O   0  0
    3.5181   -0.1137    0.0000 C   0  0
    3.0840    1.2516    0.0000 C   0  0
    3.9023    2.4294    0.0000 C   0  0  2  0  0  0
    2.7032    3.2694    0.0000 C   0  0  2  0  0  0
    1.5277    2.2506    0.0000 C   0  0
    1.9486    0.7391    0.0000 C   0  0
    4.0425    3.9085    0.0000 C   0  0
    3.4241    5.2751    0.0000 C   0  0
    5.5384    3.7975    0.0000 C   0  0
    2.4200   -1.1355    0.0000 C   0  0
    4.7608   -3.5645    0.0000 C   0  0
    3.3325   -4.0226    0.0000 C   0  0  1  0  0  0
    2.4554   -2.8057    0.0000 C   0  0  2  0  0  0
    1.3167   -3.7799    0.0000 O   0  0
    1.0691   -5.2602    0.0000 C   0  0
    2.2270   -6.2138    0.0000 O   0  0
   -0.3362   -5.7869    0.0000 C   0  0
   -0.5837   -7.2671    0.0000 C   0  0
   -1.9876   -7.7956    0.0000 C   0  0
   -2.2320   -9.2756    0.0000 C   0  0
   -1.0724  -10.2272    0.0000 C   0  0
    0.3314   -9.6988    0.0000 C   0  0
    0.5758   -8.2188    0.0000 C   0  0
    2.8635   -5.4474    0.0000 C   0  0
    3.7777   -3.2419    0.0000 O   0  0
    4.2892   -4.6529    0.0000 C   0  0
    3.3242   -5.8013    0.0000 O   0  0
    5.7661   -4.9148    0.0000 C   0  0
    0.8460   -3.0144    0.0000 O   0  0
   -0.6172   -2.6802    0.0000 C   0  0
   -1.6383   -3.7790    0.0000 O   0  0
   -1.0586   -1.2467    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  1  1  0
  2  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 11 10  1  6
 11 12  1  0
 12 13  1  6
 13 14  1  0
 14  2  1  0
 12 15  1  0
 15 11  1  0
 15 16  1  0
 15 17  1  0
  9 18  1  0
  6 19  1  0
 19 20  1  0
 20 21  1  0
 21  5  1  0
 21 22  1  6
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 20 32  1  6
  6 33  1  6
 33 34  1  0
 34 35  2  0
 34 36  1  0
  4 37  1  6
 37 38  1  0
 38 39  2  0
 38 40  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24075

> <plate>
PLATE 008

> <well>
G8

> <supplier_cmpd_name>
Euphorbiasteroid

> <ctcr_id>
13274

> <supplier_cmpd_id>
T3220

> <smiles>
C1[C@@]2(O1)[C@H]([C@@H]1[C@@](C(=O)/C(=C\[C@@H]3[C@H](CC2)C3(C)C)/C)(C[C@@H]([C@@H]1OC(=O)Cc1ccccc1)C)OC(=O)C)OC(=O)C

> <pd_targets>
{MAPT,RORC}

> <pathway_gtopdb>
{"Other cytosolic protein","Transcription factor",Enzyme,"Nuclear receptor",Protease,"Nuclear hormone receptor subfamily 1","Cysteine protease","Nuclear hormone receptor subfamily 1 group F","Cysteine
 protease CA clan","Nuclear hormone receptor subfamily 1 group F member 3","Cysteine protease C1A family"}

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

> <pathway_reactome>
{"Neuronal System","Gene expression (Transcription)","Transmission across Chemical Synapses","RNA Polymerase II Transcription","Neurotransmitter receptors and postsynaptic signal transmission","Generi
c Transcription Pathway","Activation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX3","Post NMDA receptor activation events","RUNX3 Regulates Immune Response and Cell M
igration","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{UPHORBIASTEROI,Euphorbiasteroid,"Euphorbia factor L1",28649-59-4,28649594,76376-43-7,76376437,s9410,AKOS037515097,ZINC169295078}

> <pdid>
PD065411

> <targets>
{Others,AMPK}

> <classes>
{Others,Epigenetics,PI3K/Akt/mTOR}

> <pubchem_cids>
{101306826}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 14 16  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.6837   -4.3363    0.0000 C   0  0
   -4.1755   -4.1795    0.0000 C   0  0
   -4.7856   -2.8092    0.0000 C   0  0
   -3.9040   -1.5957    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  6  1  0
 14  9  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24076

> <plate>
PLATE 008

> <well>
G9

> <supplier_cmpd_name>
Harmane

> <ctcr_id>
6762

> <supplier_cmpd_id>
T3158

> <smiles>
Cc1nccc2c1[nH]c3ccccc23

> <pd_targets>
{CYP2D6,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,HSD17B10,KDM4E,ALDH1A1,HPGD,NFKB1,LEF,CHRM1,ACHE,CYP1A2,TSHR,NPSR1,CYP3A4,APEX1,MAPT
}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Epigenetic regulator","Other cytosolic protein","Membrane receptor","Cytochrome P450","Ligand-gated ion channel",Oxidoreductase,Protease,Eraser,"Family A G protein-coupled recep
tor",Hydrolase,"Cytochrome P450 family 2","GABA-A receptor","Cysteine protease","Lysine demethylase","Metallo protease","Small molecule receptor (family A GPCR)","Cytochrome P450 family 1","Peptide re
ceptor (family A GPCR)","Cytochrome P450 family 3","Cytochrome P450 family 2D","Cysteine protease CA clan","Jumonji domain-containing","Metallo protease MAE clan","Monoamine receptor","Cytochrome P450
 family 1A","Glycohormone receptor","Short peptide receptor (family A GPCR)","Cytochrome P450 family 3A","Cytochrome P450 2D6","Cysteine protease C1A family","Metallo protease M34 family","Acetylcholi
ne receptor","Cytochrome P450 1A1","Neuropeptide receptor","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Chromatin modifying enzymes","Eicosanoid turnover","G protein-coupled receptors","Acetylcholine turnover","CYP2 family: drug metabolising subset","1.14.11.- Histo
ne demethylases","Prostaglandin synthases","Acetylcholine receptors (muscarinic)","CYP1 family","Glycoprotein hormone receptors","Neuropeptide S receptor","CYP3 family"}

> <pathway_reactome>
{Metabolism,"Immune System",Disease,"Signal Transduction","DNA Repair","Neuronal System","Biological oxidations","Metabolism of amino acids and derivatives","Metabolism of lipids","Cytokine Signaling 
in Immune system","Infectious disease","Signaling by GPCR","Base Excision Repair","Transmission across Chemical Synapses","Phase I - Functionalization of compounds","Branched-chain amino acid cataboli
sm","Biosynthesis of specialized proresolving mediators (SPMs)","Signaling by Interleukins","Uptake and actions of bacterial toxins","GPCR ligand binding","Phospholipid metabolism","Leishmania infecti
on","Resolution of Abasic Sites (AP sites)","Neurotransmitter receptors and postsynaptic signal transmission","Cytochrome P450 - arranged by substrate type","Ethanol oxidation","Biosynthesis of DHA-de
rived SPMs","Interleukin-1 family signaling","Uptake and function of anthrax toxins","Class A/1 (Rhodopsin-like receptors)","Glycerophospholipid biosynthesis","Leishmania parasite growth and survival"
,"Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Activation of NMDA receptors and postsynaptic events",Xenobiotics,"Biosynthesis of D-series resolvins","Interleukin-1 s
ignaling","Amine ligand-binding receptors","Synthesis of PC","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of maresins","PCNA-Dependent Long Patch Base Excision Re
pair","Post NMDA receptor activation events","CYP2E1 reactions","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Muscarinic acetylcholine receptors","Aromatic amines can be N-hydroxylated or N-dealkylate
d by CYP1A2","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of maresin-like SPMs","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
{MAOA,MAOB}

> <broad_moa>
{"monoamine oxidase inhibitor"}

> <synonyms>
{HARMANE,486-84-0,486840,"1-Methyl-9H-pyrido(3,4-b)indole","1Methyl9Hpyrido(3,4b)indole",Aribine,Locuturine,1-Methyl-9H-beta-carboline,1Methyl9Hbetacarboline,Loturine,Aribin,Passiflorin,1-Methylnorhar
man,1Methylnorharman,Locuturin,3-Methyl-4-carboline,3Methyl4carboline,"9H-Pyrido(3,4-b)indole, 1-methyl-","9HPyrido(3,4b)indole, 1methyl","PYRIDOBINDOLE, L-METHYL-","PYRIDOBINDOLE, LMETHYL",1-m,1m,T31
58,1500866,Harmane}

> <pdid>
PD001546

> <targets>
{Adrenergic Receptor,Imidazoline Receptor,Monoamine Oxidase}

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

> <pubchem_cids>
{5281404}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 15 16  0  0  0  0            999 V2000
    3.5898   -2.1560    0.0000 C   0  0
    3.1497   -0.7220    0.0000 C   0  0
    4.1718    0.3758    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -2.5242    2.0130    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -3.0899   -0.9120    0.0000 C   0  0
   -3.0226   -2.4105    0.0000 C   0  0
   -1.5767   -2.8095    0.0000 C   0  0
   -1.0496   -4.2139    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14  9  1  0
 14 15  2  0
 15  4  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24077

> <plate>
PLATE 008

> <well>
G10

> <supplier_cmpd_name>
Guaiazulene

> <ctcr_id>
4481

> <supplier_cmpd_id>
T3159

> <smiles>
CC(C)c1ccc(C)c2ccc(C)c2c1

> <pd_targets>
{RORC,LMNA}

> <pathway_gtopdb>
{"Transcription factor","Other nuclear protein","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F m
ember 3"}

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

> <pathway_reactome>
{"Gene expression (Transcription)","Cell Cycle","RNA Polymerase II Transcription",Mitotic,"Generic Transcription Pathway","M Phase","Transcriptional regulation by RUNX3","Mitotic Metaphase and Anaphas
e","RUNX3 Regulates Immune Response and Cell Migration","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{guaiazulene,489-84-9,489849,"1,4-Dimethyl-7-isopropylazulene","1,4Dimethyl7isopropylazulene",Azulon,"7-Isopropyl-1,4-dimethylazulene","7Isopropyl1,4dimethylazulene",Vetivazulen,Azunol,Eucazulen,Guaja
zulene,Kessazulen,Purazulen,Silazulon,Uroazulen,S-Guaiazulene,SGuaiazulene,Cuteazul,Guiazulene,Gurjunazulen,Azulen-beris,Azulenberis,3,8-,8,T3159,1502249,Guaiazulene,GUAIAZULENE}

> <pdid>
PD001336

> <targets>
{}

> <classes>
{"hepatoprotectant; LD50(rat) 1550 mg/kg po",antioxidant,antiinflammatory,"inhibits lipid peroxidation inhibitor"}

> <pubchem_cids>
{3515}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 11 10  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3992    0.0004    0.0000 O   0  0
    6.5000    2.2500    0.0000 C   0  0
    1.3000    2.2500    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  6 10  1  0
  2 11  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24078

> <plate>
PLATE 008

> <well>
G11

> <supplier_cmpd_name>
Citral

> <ctcr_id>
13719

> <supplier_cmpd_id>
T3154

> <smiles>
CC(=CCCC(=CC=O)C)C

> <pd_targets>
{ALDH1A1,TRPV3,TRPV2}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Oxidoreductase,"Voltage-gated ion channel","Transient receptor potential channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Transient Receptor Potential channels"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Biological oxidations","Ion channel transport","Phase I - Functionalization of compounds","Stimuli-sensing channels","Ethanol oxidation","TRP channels"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Citral,"3,7-Dimethyl-2,6-octadienal","3,7Dimethyl2,6octadienal","2,6-Octadienal, 3,7-dimethyl-","2,6Octadienal, 3,7dimethyl",CHEBI:23316,DSSTox_CID_4836,DSSToxCID4836,DSSTox-CID-4836,"DSSTox CID 4836
",DSSTox_RID_77549,DSSToxRID77549,DSSTox-RID-77549,"DSSTox RID 77549",DSSTox_GSID_24836,DSSToxGSID24836,DSSTox-GSID-24836,"DSSTox GSID 24836",cis-Citral,cisCitral,"Lemarome n","Lemsyn GB",CAS-5392-40-
5,CAS5392405,Dehydrogeraniol,"NSC 6170","cis,trans-Citral","cis,transCitral",ACMC-209uad,ACMC209uad,3,7-dim,7dim,T3154}

> <pdid>
PD051069

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{8843}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 67 74  0  0  1  0            999 V2000
   -3.2220    0.7964    0.0000 C   0  0  2  0  0  0
   -2.0273    0.0905    0.0000 C   0  0  2  0  0  0
   -2.0273   -1.2490    0.0000 C   0  0
   -3.2220   -1.9187    0.0000 C   0  0
   -4.3986   -1.2490    0.0000 C   0  0  2  0  0  0
   -5.5751   -1.9187    0.0000 C   0  0  1  0  0  0
   -6.7517   -1.2490    0.0000 C   0  0
   -6.7517    0.0905    0.0000 C   0  0
   -5.5751    0.7964    0.0000 C   0  0
   -4.3986    0.0905    0.0000 C   0  0  1  0  0  0
   -4.3986    1.5905    0.0000 C   0  0
   -7.0386   -2.1390    0.0000 C   0  0
   -7.9437   -0.9428    0.0000 O   0  0
   -7.6228   -3.5215    0.0000 O   0  0
   -9.1120   -3.7077    0.0000 C   0  0  1  0  0  0
   -9.6979   -5.0886    0.0000 C   0  0  1  0  0  0
  -11.1867   -5.2718    0.0000 C   0  0  2  0  0  0
  -12.0897   -4.0740    0.0000 C   0  0  1  0  0  0
  -11.5039   -2.6931    0.0000 C   0  0  2  0  0  0
  -10.0151   -2.5100    0.0000 O   0  0
  -12.4099   -1.4966    0.0000 C   0  0
  -13.8984   -1.6819    0.0000 O   0  0
  -13.5785   -4.2572    0.0000 O   0  0
  -11.7725   -6.6527    0.0000 O   0  0
   -8.7949   -6.2864    0.0000 O   0  0
   -4.2577   -2.6360    0.0000 C   0  0
    0.0000   -0.9956    0.0000 C   0  0
    1.0137    1.0137    0.0000 C   0  0
    2.4564    1.4243    0.0000 C   0  0
   -0.8507    2.1540    0.0000 C   0  0  2  0  0  0
   -2.0273    2.8238    0.0000 C   0  0
   -3.2220    2.1540    0.0000 C   0  0
   -0.8507    0.7964    0.0000 C   0  0
    0.6009    1.7055    0.0000 O   0  0
    1.6995    2.7280    0.0000 C   0  0  1  0  0  0
    3.1338    2.2883    0.0000 C   0  0  1  0  0  0
    4.2317    3.3104    0.0000 C   0  0  2  0  0  0
    3.8954    4.7722    0.0000 C   0  0  1  0  0  0
    2.4613    5.2120    0.0000 C   0  0  2  0  0  0
    1.3635    4.1899    0.0000 O   0  0
    2.1279    6.6753    0.0000 C   0  0
    3.2272    7.6958    0.0000 O   0  0
    4.9933    5.7943    0.0000 O   0  0
    5.7307    3.3846    0.0000 O   0  0
    6.4167    4.7195    0.0000 C   0  0  1  0  0  0
    7.9148    4.7959    0.0000 C   0  0  1  0  0  0
    8.5977    6.1314    0.0000 C   0  0  2  0  0  0
    7.7826    7.3906    0.0000 C   0  0  1  0  0  0
    6.2846    7.3143    0.0000 C   0  0  2  0  0  0
    5.6016    5.9788    0.0000 O   0  0
    5.4716    8.5759    0.0000 C   0  0
    6.1565    9.9104    0.0000 O   0  0
    8.4656    8.7261    0.0000 O   0  0
   10.0958    6.2077    0.0000 O   0  0
    8.7299    3.5367    0.0000 O   0  0
    3.4673    0.8250    0.0000 O   0  0
    4.9010    0.3813    0.0000 C   0  0  1  0  0  0
    5.2365   -1.0808    0.0000 C   0  0  1  0  0  0
    6.6703   -1.5213    0.0000 C   0  0  2  0  0  0
    7.7688   -0.4999    0.0000 C   0  0  1  0  0  0
    7.4334    0.9621    0.0000 C   0  0  2  0  0  0
    5.9996    1.4027    0.0000 O   0  0
    8.5346    1.9819    0.0000 C   0  0
    9.9678    1.5393    0.0000 O   0  0
    9.2027   -0.9405    0.0000 O   0  0
    7.0057   -2.9834    0.0000 O   0  0
    4.1381   -2.1023    0.0000 O   0  0
  1  2  1  0
  2  3  1  6
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  1  1  0
 10  5  1  0
 10 11  1  6
  6 12  1  0
 12 13  2  0
 12 14  1  0
 15 14  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 19 21  1  1
 21 22  1  0
 18 23  1  6
 17 24  1  1
 16 25  1  6
  6 26  1  1
  2 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
  1 32  1  6
 30 33  1  0
 33  2  1  0
 30 34  1  6
 35 34  1  6
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 35  1  0
 39 41  1  6
 41 42  1  0
 38 43  1  1
 37 44  1  6
 45 44  1  6
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 45  1  0
 49 51  1  6
 51 52  1  0
 48 53  1  1
 47 54  1  6
 46 55  1  1
 36 56  1  1
 57 56  1  6
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 57  1  0
 61 63  1  6
 63 64  1  0
 60 65  1  1
 59 66  1  6
 58 67  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24079

> <plate>
PLATE 008

> <well>
H2

> <supplier_cmpd_name>
Rebaudioside A

> <ctcr_id>
13317

> <supplier_cmpd_id>
T3235

> <smiles>
[C@@H]12[C@]3(CC[C@@H]4[C@@](CCC[C@@]14C)(C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)CC(=C)[C@](CC2)(C3)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Rebaudioside A",58543-16-1,58543161,Rebaudioside-A,RebaudiosideA,"Stevioside A3",Truvia,"Sweetener 4G-S","Sweetener 4GS",Reb-A,RebA,UNII-B3FUD0528F,UNIIB3FUD0528F,B3FUD0528F,"Stevia Powder",Q6340863
5,Sooolite!-Pure,Sooolite!Pure,"Reb A",REBAUDIOSIDEA,"Reb-A 97","RebA 97",Rebiana,Stevia,"Rebaudiana a","Pure Via",Chrysanta,T3235}

> <pdid>
PD000471

> <targets>
{Others,Endogenous Metabolite,Glucosidase}

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

> <pubchem_cids>
{6918840}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 13 14  0  0  1  0            999 V2000
    1.2636   -2.2496    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3325   -2.9571    0.0000 C   0  0
   -1.8253   -3.1044    0.0000 C   0  0
   -2.5836   -4.3986    0.0000 O   0  0
   -2.4266   -1.7302    0.0000 O   0  0
   -2.6640   -0.1280    0.0000 C   0  0
    2.5801    0.0303    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11  6  1  0
  6 12  1  1
  2 13  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24081

> <plate>
PLATE 008

> <well>
H4

> <supplier_cmpd_name>
Dihydroactinidiolide

> <ctcr_id>
13720

> <supplier_cmpd_id>
T3234

> <smiles>
CC1(CCC[C@@]2(C1=CC(=O)O2)C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{DIHYDROACTINIDIOLIDE,"Actinidiolide, dihydro-","Actinidiolide, dihydro",UNII-O3M4862R3R,UNIIO3M4862R3R,"(7aR)-4,4,7a-trimethyl-6,7-dihydro-5H-1-benzofuran-2-one","(7aR)4,4,7atrimethyl6,7dihydro5H1ben
zofuran2one",O3M4862R3R,"NSC 357087","2(4H)-Benzofuranone, 5,6,7,7a-tetrahydro-4,4,7a-trimethyl-, (7aR)-","2(4H)Benzofuranone, 5,6,7,7atetrahydro4,4,7atrimethyl, (7aR)",2(4H)-Benzofuranon,2(4H)Benzofu
ranon,T3234,Dihydroactinidiolide}

> <pdid>
PD056728

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{6432173}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2946    3.7531    0.0000 C   0  0
   -1.3032    3.7490    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24082

> <plate>
PLATE 008

> <well>
H5

> <supplier_cmpd_name>
Acetovanillone

> <ctcr_id>
1578

> <supplier_cmpd_id>
T6391

> <smiles>
COc1cc(ccc1O)C(C)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{NOX4}

> <broad_moa>
{"NADPH oxidase inhibitor"}

> <synonyms>
{Acetovanillone,apocynin,498-02-2,498022,4'-Hydroxy-3'-methoxyacetophenone,4'Hydroxy3'methoxyacetophenone,1-(4-Hydroxy-3-methoxyphenyl)ethanone,1(4Hydroxy3methoxyphenyl)ethanone,Acetoguaiacone,Apocyni
ne,Acetoguaiacon,4-Acetyl-2-methoxyphenol,4Acetyl2methoxyphenol,"Ethanone, 1-(4-hydroxy-3-methoxyphenyl)-","Ethanone, 1(4hydroxy3methoxyphenyl)",Acetovanilone,Acetovanyllon,3-Methoxy,3Methoxy,T6391,S2
425,Apocynin}

> <pdid>
PD000100

> <targets>
{Others,Apoptosis,Autophagy}

> <classes>
{Others,Apoptosis,Autophagy}

> <pubchem_cids>
{2214}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 31 34  0  0  1  0            999 V2000
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -5.1962    1.5000    0.0000 O   0  0
    6.4947   -3.7543    0.0000 O   0  0
    7.7945   -3.0041    0.0000 C   0  0  1  0  0  0
    9.0950   -3.7516    0.0000 C   0  0  1  0  0  0
   10.3927   -2.9992    0.0000 C   0  0  2  0  0  0
   10.3898   -1.4992    0.0000 C   0  0  1  0  0  0
    9.0894   -0.7516    0.0000 C   0  0  2  0  0  0
    7.7918   -1.5041    0.0000 O   0  0
    9.0897    0.7492    0.0000 C   0  0
   10.3884    1.4998    0.0000 O   0  0
   11.6875   -0.7467    0.0000 O   0  0
   11.6931   -3.7467    0.0000 O   0  0
    9.0979   -5.2516    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16  7  1  0
 16 17  2  0
 14 18  1  0
 12 19  1  0
  3 20  1  0
 21 20  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 25 27  1  6
 27 28  1  0
 24 29  1  1
 23 30  1  6
 22 31  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24083

> <plate>
PLATE 008

> <well>
H6

> <supplier_cmpd_name>
Sophoricoside

> <ctcr_id>
11212

> <supplier_cmpd_id>
T3233

> <smiles>
c1cc(ccc1c1coc2cc(cc(c2c1=O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

> <pd_targets>
{IL5,ALDH1A1,KDM4E,IL5RA}

> <pathway_gtopdb>
{"Secreted protein",Enzyme,"Epigenetic regulator","Membrane receptor",Oxidoreductase,Eraser,"Lysine demethylase","Jumonji domain-containing"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","Catalytic receptors","1.14.11.- Histone demethylases","Cytokine receptor family","IL-3 receptor family"}

> <pathway_reactome>
{"Immune System",Metabolism,"Cytokine Signaling in Immune system","Biological oxidations","Signaling by Interleukins","Phase I - Functionalization of compounds",Interleukin-3,"Interleukin-5 and GM-CSF
 signaling","Ethanol oxidation","Interleukin receptor SHC signaling"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Sophoricoside,152-95-4,152954,"5',7'-Dihydroxy-4'-glucosyloxyisoflavone","5',7'Dihydroxy4'glucosyloxyisoflavone",UNII-J0407L5MGM,UNIIJ0407L5MGM,"Genistein sophoricoside",CHEMBL486626,J0407L5MGM,"4-(5
,7-dihydroxy-4-oxo-4H-chromen-3-yl)phenyl beta-D-glucopyranoside","4(5,7dihydroxy4oxo4Hchromen3yl)phenyl betaDglucopyranoside","Genistein sophoricoside (MI)",Sophor,T3233}

> <pdid>
PD056726

> <targets>
{Others}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{5321398}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 O   0  0
   -3.8971   -3.7500    0.0000 O   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8916    3.7585    0.0000 C   0  0
   -3.8864    5.2585    0.0000 C   0  0
   -2.5847    6.0040    0.0000 C   0  0
   -1.2883    5.2495    0.0000 C   0  0
   -1.2935    3.7495    0.0000 C   0  0
   -2.5796    7.5040    0.0000 O   0  0
    3.7990    1.1270    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  1  1  0
 10  5  1  0
  8 11  1  0
  7 12  1  0
  4 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24084

> <plate>
PLATE 008

> <well>
H7

> <supplier_cmpd_name>
Higenamine Hydrochloride

> <ctcr_id>
11213

> <supplier_cmpd_id>
T3232

> <smiles>
C1CNC(c2cc(c(cc12)O)O)Cc1ccc(cc1)O.Cl

> <pd_targets>
{DRD4,DRD2,ADRB2}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Dopamine receptor","Adrenergic receptor"}

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

> <pathway_reactome>
{"Signal Transduction",Disease,"Signaling by GPCR","Infectious disease","GPCR ligand binding","Leishmania infection","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","A
mine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Dopamine receptors","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{ADRB2}

> <broad_moa>
{"adrenergic receptor agonist"}

> <synonyms>
{"Higenamine hydrochloride",11041-94-4,11041944,"Higenamine HCl","Demethylcoclaurine hydrochloride","Higenamine (hydrochloride)","1-(4-hydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol hydrochlor
ide","1(4hydroxybenzyl)1,2,3,4tetrahydroisoquinoline6,7diol hydrochloride","11041-94-4 (HCl)","11041944 (HCl)",MFCD01717353,6,T3232,Higenamine Hydrochloride}

> <pdid>
PD058767

> <targets>
{¦Â2-adrenergic receptor,Adrenergic Receptor}

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

> <pubchem_cids>
{165901}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 46 45  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   11.6999    2.2500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   16.8999    2.2500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   20.7998    0.0000    0.0000 C   0  0
   22.0998    0.7500    0.0000 C   0  0
   22.0998    2.2500    0.0000 C   0  0
   23.3998    0.0000    0.0000 C   0  0
   24.6998    0.7500    0.0000 C   0  0
   25.9998    0.0000    0.0000 C   0  0
   27.2998    0.7500    0.0000 C   0  0
   27.2998    2.2500    0.0000 C   0  0
   28.5998    0.0000    0.0000 C   0  0
   29.8998    0.7500    0.0000 C   0  0
   31.1998    0.0000    0.0000 C   0  0
   32.4998    0.7500    0.0000 C   0  0
   32.4998    2.2500    0.0000 C   0  0
   33.7997    0.0000    0.0000 C   0  0
   35.0997    0.7500    0.0000 C   0  0
   36.3997    0.0000    0.0000 C   0  0
   37.6997    0.7500    0.0000 C   0  0
   37.6997    2.2500    0.0000 C   0  0
   38.9997    0.0000    0.0000 C   0  0
   40.2997    0.7500    0.0000 C   0  0
   41.5997    0.0000    0.0000 C   0  0
   42.8997    0.7500    0.0000 C   0  0
   42.8997    2.2500    0.0000 C   0  0
   44.1997    0.0000    0.0000 C   0  0
   45.4997    0.7500    0.0000 C   0  0
   46.7989    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 44 45  1  0
 45 46  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24085

> <plate>
PLATE 008

> <well>
H8

> <supplier_cmpd_name>
Solanesol

> <ctcr_id>
3729

> <supplier_cmpd_id>
T3236

> <smiles>
CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CO

> <pd_targets>
{MAPT,RORC,ACHE,ALOX15,KMT2A,MEN1,CYP3A4,TRPM8,MAOB,NA,FTL,UGT1A1,NR1H4,MVK,TRPA1}

> <pathway_gtopdb>
{"Other cytosolic protein","Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F
 member 3",Enzyme,"Epigenetic regulator","Ion channel",Hydrolase,Oxidoreductase,Reader,Protease,"Cytochrome P450","Voltage-gated ion channel",Bromodomain,"Cysteine protease","Cytochrome P450 family 3"
,"Transient receptor potential channel","Cysteine protease CA clan","Cytochrome P450 family 3A","Cysteine protease C1A family","Cytochrome P450 3A4","Unclassified protein",Transferase,"Nuclear hormone
 receptor subfamily 1 group H","Nuclear hormone receptor subfamily 1 group H member 4"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1F. Retinoic acid-related orphans",Enzymes,"Ion channels","Acetylcholine turnover","Eicosanoid turnover","Cytochrome P450","Voltage-gated ion channels",Lipoxyge
nases,"CYP3 family","Transient Receptor Potential channels","Catecholamine turnover","UDP glucuronosyltransferases (UGT)","Lanosterol biosynthesis pathway","1H. Liver X receptor-like receptors"}

> <pathway_reactome>
{"Neuronal System","Gene expression (Transcription)","Transmission across Chemical Synapses","RNA Polymerase II Transcription","Neurotransmitter receptors and postsynaptic signal transmission","Generi
c Transcription Pathway","Activation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX3","Post NMDA receptor activation events","RUNX3 Regulates Immune Response and Cell M
igration","Activation of AMPK downstream of NMDARs",Metabolism,"Transport of small molecules","Metabolism of lipids","Ion channel transport","Phospholipid metabolism","Biosynthesis of specialized pror
esolving mediators (SPMs)","Stimuli-sensing channels","Glycerophospholipid biosynthesis","Biosynthesis of DPA-derived SPMs","Biosynthesis of DHA-derived SPMs","TRP channels","Synthesis of PC","Biosynt
hesis of DPAn-3 SPMs","Biosynthesis of maresins","Biosynthesis of DPAn-3-derived protectins and resolvins","Biosynthesis of maresin-like SPMs",Disease,"Vesicle-mediated transport","Biological oxidatio
ns","Infectious disease","Membrane Trafficking","Diseases of metabolism","Phase I - Functionalization of compounds","Influenza Infection","trans-Golgi Network Vesicle Budding","Metabolic disorders of 
biological oxidation enzymes","Metabolism of steroids","Amine Oxidase reactions","Virus Assembly and Release","Golgi Associated Vesicle Biogenesis","Defective UGT1A1 causes hyperbilirubinemia","Bile a
cid and bile salt metabolism","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Assembly of Viral Components at the 
Budding Site","Synthesis of bile acids and bile salts","Activation of gene expression by SREBF (SREBP)","Transport of HA trimer","NA tetramer and M2 tetramer from the endoplasmic reticulum to the Golg
i Apparatus","Synthesis of bile acids and bile salts via 27-hydroxycholesterol"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{13190-97-1,13190971,Nonaisoprenol,Betulanonaprenol,UNII-FF31XTR2N4,UNIIFF31XTR2N4,MFCD00070279,FF31XTR2N4,CHEBI:26718,SR-05000002169,SR05000002169,"Solanesol (Nonaisoprenol)","Betulaprenol 9",C45H74O
,"Solanesol from tobacco",SCHEMBL182776,SPECTRUM1505325,(z,z,e,e),T3236,1505325,SOLANESOL,Solanesol}

> <pdid>
PD000655

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5477212}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 17 20  0  0  1  0            999 V2000
   -3.5811    2.4919    0.0000 C   0  0
   -2.5217    3.5513    0.0000 C   0  0
   -1.1042    3.1484    0.0000 C   0  0
   -0.7311    1.6712    0.0000 N   0  0
    0.6864    1.6712    0.0000 C   0  0
    1.6712    0.6715    0.0000 C   0  0  1  0  0  0
    0.4178   -0.1492    0.0000 C   0  0
   -1.6712   -0.7461    0.0000 C   0  0  2  0  0  0
   -0.7311   -1.6712    0.0000 C   0  0
    0.6864   -1.6712    0.0000 C   0  0
    1.0296   -3.2230    0.0000 C   0  0
    2.4620   -3.6408    0.0000 C   0  0
    3.5364   -2.5963    0.0000 C   0  0
    3.1782   -1.1340    0.0000 N   0  0
    1.6712   -0.7461    0.0000 C   0  0  1  0  0  0
   -1.6712    0.6715    0.0000 C   0  0  1  0  0  0
   -3.1932    1.0296    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  5  1  6
  6  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 15 14  1  6
 15  6  1  0
 15 10  1  0
  8 16  1  0
 16  4  1  0
 16 17  1  1
 17  1  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24086

> <plate>
PLATE 008

> <well>
H9

> <supplier_cmpd_name>
Aloperine

> <ctcr_id>
7208

> <supplier_cmpd_id>
T6377

> <smiles>
C1CCN2C[C@H]3C[C@H](C=C4CCCN[C@@H]34)[C@H]2C1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{Aloperine,56293-29-9,56293299,6-epi-aloperine,6epialoperine,463944-91-4,463944914,"BRN 0914258","Alop1 compound","Aloperine, 96","(7-alpha,9-alpha)-9-De-2-piperidinyl-16,17-didehydro-ormosanine","(7a
lpha,9alpha)9De2piperidinyl16,17didehydroormosanine",CHEMBL3329704,SCHEMBL13589889,HMS3656I19,ALBB-028193,ALBB028193,ZINC5133859,2207AH,MFCD00468086,MF,S2420}

> <pdid>
PD010721

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{162147}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 23 24  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0  1  0  0  0
    1.3092    5.2494    0.0000 C   0  0  2  0  0  0
    0.0127    6.0039    0.0000 O   0  0
    2.6108    5.9949    0.0000 C   0  0  1  0  0  0
    2.6160    7.4949    0.0000 O   0  0
    3.9072    5.2405    0.0000 C   0  0  1  0  0  0
    5.2088    5.9860    0.0000 O   0  0
    3.9020    3.7405    0.0000 O   0  0
    2.6004    2.9949    0.0000 C   0  0  2  0  0  0
    2.5984    1.4941    0.0000 C   0  0
    3.8959    0.7415    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  6
  7  6  1  1
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
 15  7  1  0
 15 16  1  6
 16 17  1  0
  5 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  6
 20 22  1  0
 22  3  1  0
 22 23  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24087

> <plate>
PLATE 008

> <well>
H10

> <supplier_cmpd_name>
Lactose

> <ctcr_id>
6640

> <supplier_cmpd_id>
T0586

> <smiles>
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{alpha-Cellobiose,alphaCellobiose,"CELLOBIOSE (D(+))",alpha-D-cellobiose,alphaDcellobiose,4-O-beta-D-glucopyranosyl-alpha-D-glucopyranose,4ObetaDglucopyranosylalphaDglucopyranose,CHEBI:28676,cellobios
e,beta-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose,betaDglucopyranosyl(1>4)alphaDglucopyranose,CBK,CELLBIOSE,Spectrum_001154,Spectrum001154,Spectrum-001154,"Spectrum 001154",SpecPlus_000444,SpecPlus
000444,SpecPlus-000444,"SpecPlus 000444",Spectrum2_0,Spectrum20,Spectrum2-0,"Spectrum2 0",T5086,T0586,T1715,T2880,T0584L,T0584,1502231,"D-Lactose monohydrate",Lactose,Chitosan,D-Cellobiose,"D-(+)-Malt
ose monohydrate",Maltose}

> <pdid>
PD158816

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{441014}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  8  7  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 N   0  3
    1.3000    2.2500    0.0000 C   0  0
    0.0011    1.5002    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.1992    0.0004    0.0000 O   0  0
    3.9000    2.2500    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
M  CHG  2   2   1   8  -1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24088

> <plate>
PLATE 008

> <well>
H11

> <supplier_cmpd_name>
Betaine

> <ctcr_id>
11219

> <supplier_cmpd_id>
T3243

> <smiles>
C[N+](C)(C)CC(=O)[O-]

> <pd_targets>
{TSHR,AMPC,ALDH1A1,LMNA,BHMT,BHMT2}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Other nuclear protein","Family A G protein-coupled receptor",Hydrolase,Oxidoreductase,Transferase,"Peptide receptor (family A GPCR)","Glycohormone receptor"}

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

> <pathway_reactome>
{Disease,Metabolism,"Cell Cycle","Infectious disease","Biological oxidations",Mitotic,"Leishmania infection","Phase I - Functionalization of compounds","M Phase","Leishmania parasite growth and surviv
al","Ethanol oxidation","Mitotic Metaphase and Anaphase","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","ADORA2B mediated anti-inflammatory cytokines productio
n","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{betaine,107-43-7,107437,"glycine betaine",oxyneurine,lycine,Trimethylglycine,Abromine,Trimethylglycocoll,"Glycocoll betaine",Glycylbetaine,"Rubrine C",acidin-pepsin,acidinpepsin,alpha-Earleine,alphaE
arleine,Cystadane,Jortaine,"N,N,N-trimethylglycine","N,N,Ntrimethylglycine","Trimethylaminoacetic acid",L,T3243,Betaine}

> <pdid>
PD009238

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{247}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 27 31  0  0  1  0            999 V2000
    2.5228   -3.0436    0.0000 C   0  0
    1.2626   -2.2300    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 O   0  0
    1.2990    3.7500    0.0000 N   0  0
    1.6105    5.2165    0.0000 C   0  0
    3.1022    5.3733    0.0000 C   0  0
    3.7123    4.0030    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    5.2030    3.8457    0.0000 N   0  0
    6.0847    5.0592    0.0000 C   0  0
    7.5764    4.9024    0.0000 C   0  0
    8.4581    6.1160    0.0000 C   0  0
    7.8480    7.4863    0.0000 C   0  0
    6.3562    7.6431    0.0000 C   0  0
    5.4745    6.4295    0.0000 C   0  0
    3.9828    6.5863    0.0000 C   0  0
    8.7297    8.6998    0.0000 O   0  0
    2.5793    0.0316    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  8  9  2  0
  5 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  1  0
 16 17  2  0
 17  4  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 19  1  0
 24 25  2  0
 25 14  1  0
 22 26  1  0
  3 27  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24089

> <plate>
PLATE 009

> <well>
A2

> <supplier_cmpd_name>
Hydroxy Camptothecine

> <ctcr_id>
11035

> <supplier_cmpd_id>
T1521

> <smiles>
CC[C@@]1(c2c(COC1=O)c(=O)n1Cc3c(c1c2)nc1ccc(cc1c3)O)O

> <pd_targets>
{CASP1,KMT2A,MEN1,CYP3A4,CASP7,RORC,IMPA1,HBB,TOP1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Transcription factor","Secreted protein",Protease,Reader,"Cytochrome P450","Nuclear receptor",Hydrolase,Isomerase,"Cysteine protease",Bromodomain,"Cytochrome P450 famil
y 3","Nuclear hormone receptor subfamily 1","Cysteine protease CD clan","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group F","Cysteine protease C14 family","Cytochrome P450 3A4",
"Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,Receptors,"Peptidases and proteinases","Cytochrome P450","Nuclear hormone receptors","Inositol phosphate turnover","DNA topoisomerases","CD: Cysteine (C) Peptidases","CYP3 family","1F. Retino
ic acid-related orphans","Inositol monophosphatase","C14: Caspase"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"Programmed Cell Death","Immune System","Metabolism of proteins","RNA Polymerase II Transcription","Metabolism of lipids",Apoptosis,"Inositol phosphate me
tabolism","Innate Immune System","Post-translational protein modification","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","Intrinsic Pathway for Apoptosis"
,"Synthesis of IP2",IP,"and Ins in the cytosol","Neutrophil degranulation",SUMOylation,"Transcriptional Regulation by TP53","Biosynthesis of DHA-derived SPMs","Apoptotic factor-mediated response","Tra
nscriptional regulation by RUNX3","SUMO E3 ligases SUMOylate target proteins","TP53 Regulates Transcription of Cell Death Genes","Biosynthesis of maresins","Cytochrome c-mediated apoptotic response","
RUNX3 Regulates Immune Response and Cell Migration","SUMOylation of DNA replication proteins","TP53 Regulates Transcription of Caspase Activators and Caspases","Biosynthesis of maresin-like SPMs","Act
ivation of caspases through apoptosome-mediated cleavage"}

> <broad_targets>
{TOP1}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{10-Hydroxycamptothecin,10Hydroxycamptothecin,19685-09-7,19685097,(S)-10-Hydroxycamptothecin,(S)10Hydroxycamptothecin,Hydroxycamptothecin,10-hydroxycamptothecine,10hydroxycamptothecine,Hydroxycamptoth
ecine,10-Hydroxy-Camptothecin,10HydroxyCamptothecin,"Camptothecin, hydroxy-","Camptothecin, hydroxy","10-Hydroxy camptothecin","10Hydroxy camptothecin",UNII-9Z01632KRV,UNII9Z01632KRV,NSC107124,Irin,T1
521,T2764,T4952,"Hydroxy Camptothecine",10-Hydroxycampothecin}

> <pdid>
PD001274

> <targets>
{Topo I,Apoptosis,Topoisomerase}

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

> <pubchem_cids>
{97226}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 21 20  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   11.6999    2.2500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   20.7991    0.0004    0.0000 O   0  0
   16.8999    2.2500    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 17 21  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24090

> <plate>
PLATE 009

> <well>
A3

> <supplier_cmpd_name>
PHYTOL

> <ctcr_id>
12327

> <supplier_cmpd_id>
T3254

> <smiles>
CC(C)CCCC(C)CCCC(C)CCC/C(=C/CO)/C

> <pd_targets>
{PTPN1}

> <pathway_gtopdb>
{Enzyme,Phosphatase,"Protein Phosphatase","Tyrosine protein phosphatase"}

> <pathway_chembl>
{Enzymes,Phosphatases,"Protein tyrosine phosphatases non-receptor type (PTPN)"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional Regulation by MECP2","MECP2 regulates neuronal receptors and channels"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Phytol,"3,7,11,15-TETRAMETHYL-2-HEXADECEN-1-OL","3,7,11,15TETRAMETHYL2HEXADECEN1OL",7541-49-3,7541493,"3,7,11,15-Tetramethylhexadec-2-en-1-ol","3,7,11,15Tetramethylhexadec2en1ol",150-86-7,150867,"(E)
-3,7,11,15-tetramethylhexadec-2-en-1-ol","(E)3,7,11,15tetramethylhexadec2en1ol","2-Hexadecen-1-ol, 3,7,11,15-tetramethyl-","2Hexadecen1ol, 3,7,11,15tetramethyl",MFCD00151280,2-Hexadecen-1-ol,2Hexadece
n1ol,3,7,11,15-tetramethy,15tetramethy,T3254,PHYTOL}

> <pdid>
PD001960

> <targets>
{PPAR}

> <classes>
{Metabolism}

> <pubchem_cids>
{5366244}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 23 22  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   20.7998    0.0000    0.0000 C   0  0
   22.0998    0.7500    0.0000 C   0  0
   23.3998    0.0000    0.0000 C   0  0
   24.6998    0.7500    0.0000 C   0  0
   25.9998    0.0000    0.0000 C   0  0
   27.2998    0.7500    0.0000 C   0  0
   28.5991    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24091

> <plate>
PLATE 009

> <well>
A4

> <supplier_cmpd_name>
Triacontanol

> <ctcr_id>
1405

> <supplier_cmpd_id>
T3252

> <smiles>
CCCCCCCCCCCCCCCCCCCCCCO

> <pd_targets>
{GB,GC,GD,GE,GG,GH,GI,GJ,GK,GL,GM,GN,LMNA,KMT2A,MEN1,FTL,ALDH1A1,HSD17B10,GJB4,GJE1,GJB7,GJD4,GJB2,GJA1,GJC1,GJB6,GJC3,GJA3,GJC2,GJA8,GJA9,GJA10,GJB3,GJB5,GJD3,GJB1,GJD2,GJA4,GJA5}

> <pathway_gtopdb>
{"Surface antigen","Other nuclear protein","Epigenetic regulator",Reader,Bromodomain,"Unclassified protein",Enzyme,Oxidoreductase}

> <pathway_chembl>
{"Ion channels","Other ion channels","Connexins and Pannexins"}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation","Vesicle-mediated transport","M
embrane Trafficking","trans-Golgi Network Vesicle Budding","Golgi Associated Vesicle Biogenesis",Metabolism,"Biological oxidations","Metabolism of amino acids and derivatives","Phase I - Functionaliza
tion of compounds","Branched-chain amino acid catabolism","Gap junction trafficking and regulation","Ethanol oxidation","Gap junction trafficking","Gap junction assembly","Oligomerization of connexins
 into connexons","Transport of connexons to the plasma membrane","Microtubule-dependent trafficking of connexons from Golgi to the plasma membrane"}

> <broad_targets>
{GJA1,GJA10,GJA3,GJA4,GJA5,GJA8,GJA9,GJB1,GJB2,GJB3,GJB4,GJB5,GJB6,GJB7,GJC1,GJC2,GJC3,GJD2,GJD3,GJD4,GJE1}

> <broad_moa>
{}

> <synonyms>
{1-DOCOSANOL,1DOCOSANOL,Docosanol,docosan-1-ol,docosan1ol,"Behenyl alcohol",661-19-8,661198,"Behenic alcohol",Abreva,n-Docosanol,nDocosanol,"Docosyl alcohol",Tadenan,Lidavol,"Lanette 22",Lidakol,"Sten
ol 1822","Stenol 1822A","Docosanol (USAN)","Nacol 22-97","Nacol 2297","IK 2","NAA 422","NSC 8407",3,T0884,T3761,T3252,T3764,1505729,1-Octacosanol,Triacontanol,Miraculan,DOCOSANOL}

> <pdid>
PD000308

> <targets>
{}

> <classes>
{antiviral}

> <pubchem_cids>
{12620}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 17 16  0  0  1  0            999 V2000
    6.3990    0.7519    0.0000 Na  0  3
    3.8983   -0.7459    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5973    1.5031    0.0000 N   0  0
   -2.5951    3.0039    0.0000 S   0  0
   -1.2948    3.7516    0.0000 O   0  5
   -3.8926    3.7566    0.0000 O   0  0
   -2.5923    4.5039    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  1
  9 10  1  0
 10 11  1  0
 10 12  2  0
 10 13  2  0
  8 14  1  0
 14 15  1  6
 14 16  1  0
 16  4  1  0
 16 17  1  1
M  CHG  2   1   1  11  -1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24092

> <plate>
PLATE 009

> <well>
A5

> <supplier_cmpd_name>
N-Sulfo-glucosamine sodium salt

> <ctcr_id>
13232

> <supplier_cmpd_id>
T3244

> <smiles>
[Na+].OC[C@H]1OC(O)[C@H](NS([O-])(=O)=O)[C@@H](O)[C@@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"DGlucosamine 2sufate sodium salt",2-(Sodiosulfoamino)-2-deoxy-D-glucopyranose,2(Sodiosulfoamino)2deoxyDglucopyranose,T3244,"N-Sulfo-glucosamine sodium salt"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{91659017}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 33 36  0  0  1  0            999 V2000
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -5.1953   -1.5031    0.0000 O   0  0
   -5.1932   -3.0039    0.0000 C   0  0  1  0  0  0
   -6.4896   -3.7585    0.0000 C   0  0  1  0  0  0
   -6.4844   -5.2585    0.0000 C   0  0  2  0  0  0
   -5.1828   -6.0040    0.0000 C   0  0  1  0  0  0
   -3.8863   -5.2495    0.0000 C   0  0  2  0  0  0
   -3.8915   -3.7495    0.0000 O   0  0
   -2.5855   -5.9981    0.0000 C   0  0
   -2.5825   -7.4981    0.0000 O   0  0
   -1.2878   -5.2459    0.0000 O   0  0
   -5.1776   -7.5040    0.0000 O   0  0
   -7.7808   -6.0130    0.0000 O   0  0
   -7.7912   -3.0131    0.0000 O   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -2.5981    3.0000    0.0000 O   0  0
    6.4924   -3.7566    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17  7  1  0
 14 18  1  0
 19 18  1  6
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 23 25  1  6
 25 26  2  0
 25 27  1  0
 22 28  1  1
 21 29  1  6
 20 30  1  1
 13 31  1  0
 12 32  1  0
  3 33  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24093

> <plate>
PLATE 009

> <well>
A6

> <supplier_cmpd_name>
Breviscapin

> <ctcr_id>
11517

> <supplier_cmpd_id>
T3242

> <smiles>
c1cc(ccc1c1cc(=O)c2c(c(c(cc2o1)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)O)O)O

> <pd_targets>
{NA,UGT1A1,ABCC2,ABCG2,SLCO2B1,HTR7}

> <pathway_gtopdb>
{Enzyme,Transporter,"Membrane receptor",Hydrolase,Transferase,"Primary active transporter","Electrochemical transporter","Family A G protein-coupled receptor","ATP-binding cassette","SLC superfamily o
f solute carriers","Small molecule receptor (family A GPCR)","ABCC subfamily","ABCG subfamily","SLC21/SLCO family of organic anion transporting polypeptides","Monoamine receptor","Serotonin receptor"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"UDP glucuronosyltransferases (UGT)","ATP-binding cassette transporter family","SLC superfamily of solute carriers","G protein-coupled receptors","ABCC subfamily","ABCG
 subfamily","SLCO family of organic anion transporting polypeptides","5-Hydroxytryptamine receptors"}

> <pathway_reactome>
{Disease,Metabolism,"Transport of small molecules","Diseases of metabolism","Disorders of transmembrane transporters","Abacavir transport and metabolism","SLC-mediated transmembrane transport","Infect
ious disease","Metabolic disorders of biological oxidation enzymes","ABC transporter disorders","Abacavir transmembrane transport","Transport of vitamins",nucleosides,"and related molecules","Leishman
ia infection","Defective UGT1A1 causes hyperbilirubinemia","Defective ABCC2 causes DJS","Transport of organic anions","Leishmania parasite growth and survival","Anti-inflammatory response favouring Le
ishmania parasite infection","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Scutellarin,27740-01-8,27740018,Breviscapin,Scutellarein-7-glucuronide,Scutellarein7glucuronide,Breviscapine,Scutellarein-7beta-D-glucuronide,Scutellarein7betaDglucuronide,Scutellarein-7beta-D-glucur
onoside,Scutellarein7betaDglucuronoside,Scutellarein-7-O-beta-D-glucuronide,Scutellarein7ObetaDglucuronide,UNII-16IGP0ML9A,UNII16IGP0ML9A,"SCUTELLAREIN 7-O-GLUCURONIDE","SCUTELLAREIN 7OGLUCURONIDE","S
cutellarein 7-O","Scutellarein 7O",T2789,T3242}

> <pdid>
PD056398

> <targets>
{Akt,STAT}

> <classes>
{"JAK/STAT Signaling","PI3K/Akt/mTOR signaling","Stem Cells"}

> <pubchem_cids>
{185617}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 11 10  0  0  0  0            999 V2000
    3.9000    2.2500    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3992    0.0004    0.0000 C   0  0
    9.0999    2.2500    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24094

> <plate>
PLATE 009

> <well>
A7

> <supplier_cmpd_name>
Citronellol

> <ctcr_id>
13721

> <supplier_cmpd_id>
T3240

> <smiles>
CC(CCO)CCC=C(C)C

> <pd_targets>
{ALOX15}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover",Lipoxygenases}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Biosynthesis of specialized proresolving mediators (SPMs)","Biosynthesis of DPA-derived SPMs","Biosynthesis of DPAn-3 SPMs","Biosynthesis of DPAn-3-derived protecti
ns and resolvins"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Citronellol,106-22-9,106229,"3,7-Dimethyloct-6-en-1-ol","3,7Dimethyloct6en1ol",beta-Citronellol,betaCitronellol,"3,7-DIMETHYL-6-OCTEN-1-OL","3,7DIMETHYL6OCTEN1OL",DL-Citronellol,DLCitronellol,"6-Octe
n-1-ol, 3,7-dimethyl-","6Octen1ol, 3,7dimethyl",Cephrol,Elenol,"2,3-Dihydrogeraniol","2,3Dihydrogeraniol",Rodinol,"2,6-Dimethyl-2-octen-8-ol","2,6Dimethyl2octen8ol",(+/-)-beta-Citronellol,(+/)betaCitr
onellol,.beta.-C,.beta.C,T3240}

> <pdid>
PD056738

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{8842}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 13 12  0  0  0  0            999 V2000
    9.0999    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2992    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  1 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24095

> <plate>
PLATE 009

> <well>
A8

> <supplier_cmpd_name>
10-Hydroxy-2-decenoic acid

> <ctcr_id>
13167

> <supplier_cmpd_id>
T3250

> <smiles>
C(CCC/C=C/C(=O)O)CCCO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"0HYDROXY2DECENOIC ACI","10-Hydroxy-2-decenoic acid","10Hydroxy2decenoic acid",14113-05-4,14113054,"Royal jelly acid","10-hydroxydec-2-enoic acid","10hydroxydec2enoic acid","Queen Bee Acid","(E)-10-H
ydroxy-2-decenoic acid","(E)10Hydroxy2decenoic acid",765-01-5,765015,"(E)-10-hydroxydec-2-enoic acid","(E)10hydroxydec2enoic acid","10-Hydroxydecenoic acid","10Hydroxydecenoic acid","2-Decenoic acid",
"2Decenoic acid",10,T3250}

> <pdid>
PD019814

> <targets>
{Others}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{5312738}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 11 11  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8983    0.7459    0.0000 C   0  0
   -2.6030    2.9977    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  2  0
  5  9  1  1
  9 10  2  0
  9 11  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24096

> <plate>
PLATE 009

> <well>
A9

> <supplier_cmpd_name>
(S)-(+)-Carvone

> <ctcr_id>
13722

> <supplier_cmpd_id>
T3245

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

> <pd_targets>
{KMT2A,MEN1,ALDH1A1}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Reader,Oxidoreductase,Bromodomain}

> <pathway_chembl>
{}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Ethanol oxidation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{S)(+)CARVON,2244-16-8,2244168,d-Carvone,dCarvone,(S)-(+)-Carvone,(S)(+)Carvone,(+)-Carvone,(+)Carvone,(S)-Carvone,(S)Carvone,(+)-(S)-Carvone,(+)(S)Carvone,(S)-2-Methyl-5-(prop-1-en-2-yl)cyclohex-2-en
one,(S)2Methyl5(prop1en2yl)cyclohex2enone,D(+)-Carvone,D(+)Carvone,"Carvone, (+)-","Carvone, (+)",Carvol,"(S)-(+)-p-Mentha-6,8-dien-2-one","(S)(+)pMentha6,8dien2one",D-(+)-Carvone,(+)-(4S)-carvone,(+)
(4S)carvone,S-(+)-carvone,S(+)carvone,T3245}

> <pdid>
PD056744

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{16724}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 11 10  0  0  1  0            999 V2000
    0.1194   -2.3933    0.0000 C   0  0
    0.7500   -1.0323    0.0000 N   0  3
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
   -1.6281   -2.2462    0.0000 C   0  0
   -1.0160   -3.6157    0.0000 O   0  0
   -3.1202   -2.0921    0.0000 O   0  0
    2.2393   -0.8534    0.0000 C   0  0
    4.7271   -1.1702    0.0000 Cl  0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  6  7  1  6
  7  8  2  0
  7  9  1  0
  2 10  1  0
M  CHG  2   2   1  11  -1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24097

> <plate>
PLATE 009

> <well>
A10

> <supplier_cmpd_name>
Stachydrine Hydrochloride

> <ctcr_id>
12298

> <supplier_cmpd_id>
T3251

> <smiles>
C[N+]1(CCC[C@H]1C(=O)O)C.[Cl-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Stachydrine hydrochloride",4136-37-2,4136372,UNII-19Z024IC5E,UNII19Z024IC5E,"Pyrrolidinium, 2-carboxy-1,1-dimethyl-, chloride, (S)-","Pyrrolidinium, 2carboxy1,1dimethyl, chloride, (S)",19Z024IC5E,"(
S)-2-Carboxy-1,1-dimethylpyrrolidin-1-ium chloride","(S)2Carboxy1,1dimethylpyrrolidin1ium chloride","(S)-2-Carboxy-1,1-dimethylpyrrolidinium chloride","(S)2Carboxy1,1dimethylpyrrolidinium chloride",T3
251,"Stachydrine Hydrochloride"}

> <pdid>
PD039753

> <targets>
{NF-¦ÊB,NF-ºB}

> <classes>
{NF-¦ÊB,NF-ºB}

> <pubchem_cids>
{44150282}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 33 37  0  0  1  0            999 V2000
    2.5800    0.0305    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2638   -2.2496    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0  2  0  0  0
   -4.7631   -0.2500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0  2  0  0  0
   -6.4952   -3.7500    0.0000 C   0  0  1  0  0  0
   -5.1961   -4.5000    0.0000 C   0  0
   -6.4952   -5.2500    0.0000 C   0  0
   -7.7942   -6.0000    0.0000 C   0  0
   -9.0933   -5.2500    0.0000 C   0  0  1  0  0  0
   -9.9593   -5.7500    0.0000 O   0  0
   -9.0933   -3.7500    0.0000 C   0  0  1  0  0  0
   -9.0565   -2.2505    0.0000 C   0  0
   -7.7942   -3.0000    0.0000 C   0  0  2  0  0  0
   -7.7942   -1.5000    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0  1  0  0  0
   -5.1962   -0.5000    0.0000 C   0  0
  -10.5444   -4.0429    0.0000 C   0  0
  -10.9873   -5.4761    0.0000 O   0  0
  -11.2245   -3.3098    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  2  3
 13 14  1  0
 15 14  1  6
 15 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  1
 22 24  1  0
 24 16  1  0
 24 25  1  6
 25 26  1  0
 26 27  1  0
 27 10  1  0
 27 15  1  0
 27 28  1  6
 22 29  1  0
 29 30  1  0
 29 31  2  0
 12 32  1  0
 32  6  1  0
 32 33  1  1
 33  2  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24098

> <plate>
PLATE 009

> <well>
A11

> <supplier_cmpd_name>
alpha-Boswellic acid

> <ctcr_id>
13683

> <supplier_cmpd_id>
T3248

> <smiles>
CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@@](C)([C@@H]5CC[C@@]34C)C(O)=O)[C@@H]2C1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"LPHABOSWELLIC ACI","alpha-Boswellic acid","alphaBoswellic acid",471-66-9,471669,"Boswellic acid, alpha",CHEMBL395428,"(4R)-3alpha-Hydroxyolean-12-en-24-oic acid","(4R)3alphaHydroxyolean12en24oic aci
d",Q63392254,"alpha-Boswellic Acid;","alphaBoswellic Acid;","3alpha-Hydroxy-12-oleanen-24-oic acid","3alphaHydroxy12oleanen24oic acid",SCHEMBL4379676,HY-N0611,HYN0611,BDBM50237598,s5391,Z,T3248}

> <pdid>
PD056748

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{637234}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 17 16  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 O   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
    9.0999    2.2500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5992    0.0004    0.0000 C   0  0
   14.2999    2.2500    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 15 17  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24099

> <plate>
PLATE 009

> <well>
B2

> <supplier_cmpd_name>
Geranyl Tiglate

> <ctcr_id>
13723

> <supplier_cmpd_id>
T3239

> <smiles>
C/C=C(\C)/C(=O)OC/C=C(\C)/CCC=C(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Geranyl tiglate",7785-33-3,7785333,"Tiglic acid, geraniol ester",UNII-CUP7SL28J8,UNIICUP7SL28J8,"(E)-3,7-Dimethyl-2,6-octadienyl 2-methylcrotonate","(E)3,7Dimethyl2,6octadienyl 2methylcrotonate","((
2E)-3,7-dimethylocta-2,6-dienyl) (E)-2-methylbut-2-enoate","((2E)3,7dimethylocta2,6dienyl) (E)2methylbut2enoate",cis-alpha,cisalpha,"beta-Dimethyl acrylic acid","betaDimethyl acrylic acid","geraniol e
st",T3239,Geranyl Tiglate}

> <pdid>
PD056736

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5367785}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 66 65  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    7.7999   -1.5000    0.0000 O   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   20.7998    0.0000    0.0000 C   0  0
   22.0998    0.7500    0.0000 C   0  0
   22.0998    2.2500    0.0000 O   0  0
   23.3998    0.0000    0.0000 O   0  0
   24.6998    0.7500    0.0000 C   0  0
   25.9998    0.0000    0.0000 C   0  0
   27.2998    0.7500    0.0000 C   0  0
   28.5998    0.0000    0.0000 O   0  0
   29.8998    0.7500    0.0000 C   0  0
   29.8998    2.2500    0.0000 O   0  0
   31.1998    0.0000    0.0000 C   0  0
   32.4998    0.7500    0.0000 C   0  0
   33.7997    0.0000    0.0000 C   0  0
   35.0997    0.7500    0.0000 C   0  0
   36.3997    0.0000    0.0000 C   0  0
   37.6997    0.7500    0.0000 C   0  0
   38.9997    0.0000    0.0000 C   0  0
   40.2997    0.7500    0.0000 C   0  0
   41.5997    0.0000    0.0000 C   0  0
   42.8997    0.7500    0.0000 C   0  0
   44.1997    0.0000    0.0000 C   0  0
   44.1997   -1.5000    0.0000 O   0  0
   45.4997    0.7500    0.0000 C   0  0
   46.7996    0.0000    0.0000 C   0  0
   48.0996    0.7500    0.0000 C   0  0
   49.3996    0.0000    0.0000 C   0  0
   50.6996    0.7500    0.0000 C   0  0
   51.9989    0.0004    0.0000 C   0  0
   26.0029   -1.5008    0.0000 O   0  0
   27.3037   -2.2494    0.0000 C   0  0
   28.6014   -1.4971    0.0000 O   0  0
   27.3068   -3.7502    0.0000 C   0  0
   28.6076   -4.4988    0.0000 C   0  0
   28.6107   -5.9996    0.0000 C   0  0
   29.9115   -6.7482    0.0000 C   0  0
   29.9146   -8.2490    0.0000 C   0  0
   31.2154   -8.9975    0.0000 C   0  0
   31.2185  -10.4984    0.0000 C   0  0
   32.5193  -11.2469    0.0000 C   0  0
   32.5224  -12.7477    0.0000 C   0  0
   33.8232  -13.4963    0.0000 C   0  0
   33.8263  -14.9971    0.0000 C   0  0
   32.5286  -15.7494    0.0000 O   0  0
   35.1272  -15.7457    0.0000 C   0  0
   35.1302  -17.2465    0.0000 C   0  0
   36.4311  -17.9951    0.0000 C   0  0
   36.4342  -19.4959    0.0000 C   0  0
   37.7350  -20.2444    0.0000 C   0  0
   37.7381  -21.7444    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 23 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 59 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24100

> <plate>
PLATE 009

> <well>
B3

> <supplier_cmpd_name>
Castor oil

> <ctcr_id>
13357

> <supplier_cmpd_id>
T3253

> <smiles>
CCCCCCC(O)CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC(O)CCCCCC)OC(=O)CCCCCCCCCCC(O)CCCCCC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Castor oil, hydrogenated","Glyceryl tris(12-hydroxystearate)","Glyceryl tris(12hydroxystearate)",139-44-6,139446,"Thixin R","Hydrogenated castor oil",Trihydroxystearin,"Glycerol tris(12-hydroxystear
ate)","Glycerol tris(12hydroxystearate)","Thixcin E","Thixcin R","Trixcin R","Tixcin R","12-Hydroxystearic acid triglyce","12Hydroxystearic acid triglyce",T3253,"Castor oil"}

> <pdid>
PD056752

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{25100}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 45 49  0  0  1  0            999 V2000
   -3.6112    1.9619    0.0000 C   0  0
   -4.9103    1.2119    0.0000 C   0  0
   -6.2091    1.9623    0.0000 O   0  0
   -4.9097   -0.2889    0.0000 O   0  0
   -3.6100   -1.0400    0.0000 C   0  0  1  0  0  0
   -2.3300   -0.3100    0.0000 C   0  0
   -1.0600   -1.0400    0.0000 C   0  0  1  0  0  0
   -1.0600    0.4600    0.0000 O   0  0
    0.2100   -0.3100    0.0000 C   0  0  1  0  0  0
    0.2020    1.1912    0.0000 O   0  0
   -1.1014    1.9354    0.0000 C   0  0
   -2.3966    1.1788    0.0000 O   0  0
   -1.1094    3.4362    0.0000 C   0  0
   -2.4110    4.1820    0.0000 C   0  0
   -2.4160    5.6819    0.0000 C   0  0
   -1.1195    6.4363    0.0000 C   0  0
    0.1820    5.6907    0.0000 C   0  0
    0.1871    4.1907    0.0000 C   0  0
    1.4900   -1.0400    0.0000 C   0  0  2  0  0  0
    2.7600   -0.3100    0.0000 C   0  0  2  0  0  0
    3.4900    0.9500    0.0000 C   0  0
    4.7600    0.2300    0.0000 O   0  0
    4.0400   -1.0400    0.0000 C   0  0  2  0  0  0
    4.0400   -2.4900    0.0000 C   0  0
    2.7600   -3.2200    0.0000 C   0  0  2  0  0  0
    2.7575   -4.7200    0.0000 O   0  0
    1.4900   -2.4900    0.0000 C   0  0  2  0  0  0
    1.4875   -3.9900    0.0000 C   0  0
    0.2100   -3.2200    0.0000 C   0  0  1  0  0  0
    0.2075   -4.7200    0.0000 O   0  0
   -1.0600   -2.4900    0.0000 C   0  0  2  0  0  0
   -1.0569   -0.9888    0.0000 O   0  0
    0.4215   -0.7303    0.0000 C   0  0
    1.3837   -1.8810    0.0000 C   0  0
    0.9374    0.6782    0.0000 O   0  0
   -2.3300   -3.2200    0.0000 C   0  0
   -3.6100   -2.4900    0.0000 C   0  0
   -4.9070   -3.2434    0.0000 C   0  0
   -2.0200    0.2800    0.0000 C   0  0
   -0.9882    1.3687    0.0000 C   0  0
   -3.4648    0.6831    0.0000 C   0  0
    2.5124   -1.7910    0.0000 O   0  0
    1.1044   -2.3107    0.0000 C   0  0
   -0.0487   -1.3514    0.0000 C   0  0
    0.8498   -3.7890    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  1
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 19  9  1  6
 19 20  1  0
 20 21  1  0
 21 22  1  0
 23 22  1  6
 23 20  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  6
 25 27  1  0
 27 19  1  0
 27 28  1  6
 27 29  1  0
 29 30  1  1
 29 31  1  0
 31 32  1  1
 32 33  1  0
 33 34  1  0
 33 35  2  0
 31 36  1  0
 36 37  2  3
 37  5  1  0
 37 38  1  0
 36 39  1  0
 39  7  1  0
 39 40  1  0
 39 41  1  0
 20 42  1  1
 42 43  1  0
 43 44  1  0
 43 45  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24101

> <plate>
PLATE 009

> <well>
B4

> <supplier_cmpd_name>
9-dihydro-13-acetylbaccatin III

> <ctcr_id>
11987

> <supplier_cmpd_id>
T5132

> <smiles>
CC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)[C@@H](O)[C@H](OC(C)=O)C(=C1C)C2(C)C)OC(C)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{4220365,"9-Dihydro-13-acetylbaccatin III","9Dihydro13acetylbaccatin III",142203-65-4,142203654,"13-Acetyl-9-dihydrobaccatin III","13Acetyl9dihydrobaccatin III",Ddabvi,"7,9-Dideacetylbaccatin VI","7,9
Dideacetylbaccatin VI","7,9-Dideacetyl baccatin VI","7,9Dideacetyl baccatin VI",CHEMBL75533,SCHEMBL12650493,DTXSID60931386,13-Acetyl-9-dihydrobaccatin-III,13Acetyl9dihydrobaccatinIII,13-O-Acetyl-9-dih
ydroba,13OAcetyl9dihydroba,T5132,"9-dihydro-13-acetylbaccatin III"}

> <pdid>
PD012176

> <targets>
{"Apoptosis inducer"}

> <classes>
{Apoptosis}

> <pubchem_cids>
{3083352}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 15 12  0  0  0  0            999 V2000
    3.9000    2.2500    0.0000 C   0  0
    3.9000    0.7500    0.0000 N   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 N   0  0
    6.5000    0.7500    0.0000 N   0  0
    7.7999    0.0000    0.0000 P   0  0
    9.0992    0.7496    0.0000 O   0  0
    9.0989   -0.7502    0.0000 O   0  5
    7.7999   -1.5000    0.0000 O   0  5
   14.0999    0.3750    0.0000 Na  0  3
   11.5999    0.3750    0.0000 Na  0  3
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  2  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
M  CHG  4  12  -1  13  -1  14   1  15   1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24102

> <plate>
PLATE 009

> <well>
B5

> <supplier_cmpd_name>
Creatine phosphate disodium salt

> <ctcr_id>
13180

> <supplier_cmpd_id>
T3262

> <smiles>
CN(CC(=O)O)C(=N)NP(=O)([O-])[O-].[Na+].[Na+]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Phosphocreatine sodium",922-32-7,922327,"Disodium phosphocreatine","phosphocreatine disodium salt","Creatine phosphate disodium salt",6190-45-0,6190450,"L-Glutamine AKG","LGlutamine AKG","Creatine p
hosphate disodium salt hydrate","Creatine Phosphate Sodium",SCH,T3262}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{71588}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3032    3.7490    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  5  8  2  0
  8  9  1  0
  9 10  2  0
 10  3  1  0
 10 11  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24103

> <plate>
PLATE 009

> <well>
B6

> <supplier_cmpd_name>
Vanillin

> <ctcr_id>
3977

> <supplier_cmpd_id>
T6717

> <smiles>
COc1cc(C=O)ccc1O

> <pd_targets>
{TRIM33,ALDH5A1,ALDH1A1,ABAT,HPGD,TRIM24,PNLIP,TRPV3}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Ion channel",Reader,Isomerase,Oxidoreductase,Transferase,Hydrolase,"Voltage-gated ion channel",Bromodomain,"Transient receptor potential channel"}

> <pathway_chembl>
{Enzymes,"Ion channels","Chromatin modifying enzymes","GABA turnover","Eicosanoid turnover",Hydrolases,"Voltage-gated ion channels","Enzymatic bromodomain-containing proteins","Prostaglandin synthases
","Transient Receptor Potential channels","TIF1 family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Neuronal System",Metabolism,Disease,"Transport of small molecules","RNA Polymerase II Transcription","Transmission across Chemical Synapses","Biological oxidations"
,"Metabolism of lipids","Diseases of signal transduction by growth factor receptors and second messengers","Metabolism of vitamins and cofactors","Ion channel transport","Generic Transcription Pathway
","Neurotransmitter release cycle","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Signaling by FGFR in disease","Metabolism of fat-soluble vita
mins","Stimuli-sensing channels","Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer","GABA synthesis",release,"reuptake and degradation","Ethanol oxidation","Biosynthesis of DHA-derived SPMs"
,"Signaling by FGFR1 in disease","Retinoid metabolism and transport","TRP channels","Downregulation of SMAD2/3:SMAD4 transcriptional activity","Degradation of GABA","Biosynthesis of D-series resolvins
","FGFR1 mutant receptor activation","Signaling by cytosolic FGFR1 fusion mutants"}

> <broad_targets>
{ABAT,ALDH5A1}

> <broad_moa>
{}

> <synonyms>
{vanillin,4-Hydroxy-3-methoxybenzaldehyde,4Hydroxy3methoxybenzaldehyde,121-33-5,121335,Vanillaldehyde,p-Vanillin,pVanillin,"Vanillic aldehyde",Vanilla,Vanilline,"Benzaldehyde, 4-hydroxy-3-methoxy-","B
enzaldehyde, 4hydroxy3methoxy",Lioxin,2-Methoxy-4-formylphenol,2Methoxy4formylphenol,3-Methoxy-4-hydroxybenzaldehyde,3Methoxy4hydroxybenzaldehyde,4-Hydroxy-m-anisaldehyde,4Hydroxymanisaldehyde,4-Hydro
xy,4Hydroxy,T6717,S3071,Vanillin,Vanillin}

> <pdid>
PD010486

> <targets>
{Others,Endogenous Metabolite}

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

> <pubchem_cids>
{1183}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8983    0.7459    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24104

> <plate>
PLATE 009

> <well>
B7

> <supplier_cmpd_name>
Perillyl alcohol

> <ctcr_id>
3444

> <supplier_cmpd_id>
T3314

> <smiles>
CC(=C)C1CCC(=CC1)CO

> <pd_targets>
{CYP1B1,FTL,ALOX15}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Cytochrome P450",Oxidoreductase,"Cytochrome P450 family 1","Cytochrome P450 family 1B","Cytochrome P450 1B1"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","Eicosanoid turnover","CYP1 family",Lipoxygenases}

> <pathway_reactome>
{Metabolism,"Vesicle-mediated transport","Biological oxidations","Membrane Trafficking","Metabolism of lipids","Phase I - Functionalization of compounds","trans-Golgi Network Vesicle Budding","Biosynt
hesis of specialized proresolving mediators (SPMs)","Cytochrome P450 - arranged by substrate type","Golgi Associated Vesicle Biogenesis","Biosynthesis of DPA-derived SPMs","Endogenous sterols","Biosyn
thesis of DPAn-3 SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins"}

> <broad_targets>
{FNTA}

> <broad_moa>
{"apoptosis stimulant","farnesyltransferase inhibitor"}

> <synonyms>
{536-59-4,536594,"Perilla alcohol",Isocarveol,Perillol,"1-Cyclohexene-1-methanol, 4-(1-methylethenyl)-","1Cyclohexene1methanol, 4(1methylethenyl)",(4-(Prop-1-en-2-yl)cyclohex-1-en-1-yl)methanol,(4(Pro
p1en2yl)cyclohex1en1yl)methanol,4-Isopropenylcyclohex-1-en-1-ylmethanol,4Isopropenylcyclohex1en1ylmethanol,"Hydrocumin alcohol",p-Mentha-1,pMentha1,8,T3314,1505297,"Perillyl alcohol","PERILLYL ALCOHOL
"}

> <pdid>
PD000959

> <targets>
{Apoptosis,Endogenous Metabolite}

> <classes>
{antineoplastic,LD50(rat) 2100 mg/kg po,apoptosis inducer,skin irritant,Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{10819}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 33 37  0  0  1  0            999 V2000
    2.5981    0.0000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2990   -3.7500    0.0000 C   0  0
    2.5981   -3.0000    0.0000 C   0  0  2  0  0  0
    2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
    3.8971   -0.7500    0.0000 C   0  0
    5.1962   -1.5000    0.0000 C   0  0
    5.1962   -3.0000    0.0000 C   0  0
    3.8971   -3.7500    0.0000 C   0  0  1  0  0  0
    3.8971   -5.2500    0.0000 C   0  0
    5.1962   -6.0000    0.0000 C   0  0
    6.4952   -5.2500    0.0000 C   0  0  2  0  0  0
    6.4952   -3.7500    0.0000 C   0  0  1  0  0  0
    7.7942   -3.0000    0.0000 C   0  0
    9.0933   -3.7500    0.0000 C   0  0
    9.0933   -5.2500    0.0000 C   0  0
    7.7942   -6.0000    0.0000 C   0  0
    9.0579   -2.2504    0.0000 C   0  0
   10.3743   -4.5303    0.0000 C   0  0
    5.1955   -4.4996    0.0000 C   0  0
    5.1948   -3.4996    0.0000 O   0  0
    4.3296   -4.9999    0.0000 O   0  0
    3.0311   -4.2500    0.0000 C   0  0
    2.5981   -4.0000    0.0000 C   0  0
   -1.2636   -2.2496    0.0000 C   0  0
   -2.5801    0.0303    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  2  1  0
  8  9  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  2  1  0
 12 13  1  1
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 11  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 20 21  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 22 25  1  0
 22 26  1  0
 19 27  1  1
 27 28  2  0
 27 29  1  0
 16 30  1  6
 11 31  1  1
  7 32  1  0
  7 33  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24105

> <plate>
PLATE 009

> <well>
B8

> <supplier_cmpd_name>
Oleanonic Acid

> <ctcr_id>
11759

> <supplier_cmpd_id>
T3321

> <smiles>
C[C@]12CCC(=O)C([C@@H]1CC[C@@]1([C@@H]2CC=C2[C@]1(CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C)(C)C

> <pd_targets>
{PTPN1,PYGM,PTPN2,NOS2,F3}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Phosphatase,Transferase,"Protein Phosphatase","Tyrosine protein phosphatase"}

> <pathway_chembl>
{Enzymes,Phosphatases,"L-Arginine turnover","Protein tyrosine phosphatases non-receptor type (PTPN)","Nitric oxide synthases"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"Immune System",Disease,"Signal Transduction","RNA Polymerase II Transcription","Metabolism of carbohydrates","Cytokine Signaling in Immune system","Infec
tious disease","Signaling by Receptor Tyrosine Kinases","Generic Transcription Pathway","Glycogen metabolism","Interferon Signaling","Infection with Mycobacterium tuberculosis","Signaling by NTRKs","T
ranscriptional Regulation by MECP2","Glycogen breakdown (glycogenolysis)","Interferon gamma signaling","Response of Mtb to phagocytosis","Signaling by NTRK1 (TRKA)","MECP2 regulates neuronal receptors
 and channels","Regulation of IFNG signaling","Suppression of phagosomal maturation","Nuclear Events (kinase and transcription factor activation)","Inhibition of nitric oxide production","NGF-stimulat
ed transcription"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"oleanonic acid",17990-42-0,17990420,"3-oxo-olean-12-en-28-oic acid","3oxoolean12en28oic acid","Olean-12-en-28-oic acid, 3-oxo-","Olean12en28oic acid, 3oxo",CHEMBL470029,"3-OXOOLEANOLIC ACID","3OXOOL
EANOLIC ACID","3-Oxoolean-12-en-28-oic Acid","3Oxoolean12en28oic Acid",SCHEMBL246220,3-Oxo-olean-12-en28-saure,3Oxoolean12en28saure,DTXSID90939279,HY-N1487,HYN1487,8016AH,BDBM50346,T3321,Oleanonic Aci
d}

> <pdid>
PD056531

> <targets>
{HIV}

> <classes>
{Microbiology&Virology}

> <pubchem_cids>
{12313704}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    6.4870   -5.2597    0.0000 C   0  0
    6.4915   -3.7597    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -5.1953    1.5031    0.0000 O   0  0
   -5.1932    3.0031    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  9  1  0
 14 15  2  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 12  1  0
 18 20  1  0
 20 21  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24106

> <plate>
PLATE 009

> <well>
B9

> <supplier_cmpd_name>
4',7-Dimethoxyisoflavone

> <ctcr_id>
12633

> <supplier_cmpd_id>
T3329

> <smiles>
COc1ccc(cc1)c1coc2c(c1=O)ccc(c2)OC

> <pd_targets>
{RAB9A,KMT2A,MEN1,KDM4E,AMPC,SMN1,ALDH1A1,TP53,CYP3A4,HPGD,MAPT,NPC1,RORC,PYK}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Transcription factor","Other cytosolic protein",Transporter,Hydrolase,Reader,Eraser,Oxidoreductase,"Cytochrome P450","Nuclear receptor",Transferase,Protease,Bromodomain
,"Lysine demethylase","Methyl-lysine/arginine binding protein","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 1","Cysteine protease","Jumonji domain-containing","Tudor domain","Cytochr
ome P450 family 3A","Nuclear hormone receptor subfamily 1 group F","Cysteine protease CA clan","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group F member 3","Cysteine protease C1A fami
ly"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Chromatin modifying enzymes","Cytochrome P450","Eicosanoid turnover","SLC superfamily of solute carriers","Nuclear hormone receptors","1.14.11.- Histone demethylases",
"CYP3 family","Prostaglandin synthases","SLC65 NPC-type cholesterol transporters","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Signal Transduction","Metabolism of RNA",Metabolism,"Cell Cycle","Neuronal System","Transport of small molecules","Gene expression (Transcription)","Signaling by Rho GTPases","Metabolism of non-codi
ng RNA","Biological oxidations","Cell Cycle Checkpoints","Metabolism of lipids","Transmission across Chemical Synapses","Plasma lipoprotein assembly",remodeling,"and clearance","RNA Polymerase II Tran
scription","Rho GTPase cycle","snRNP Assembly","Phase I - Functionalization of compounds","G1/S DNA Damage Checkpoints","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter re
ceptors and postsynaptic signal transmission","Plasma lipoprotein clearance","Generic Transcription Pathway","RHOBTB GTPase Cycle","Ethanol oxidation","p53-Dependent G1/S DNA damage checkpoint","Biosy
nthesis of DHA-derived SPMs","Activation of NMDA receptors and postsynaptic events","LDL clearance","Transcriptional regulation by RUNX3","RHOBTB3 ATPase cycle","p53-Dependent G1 DNA Damage Response",
"Biosynthesis of maresins","Biosynthesis of D-series resolvins","Post NMDA receptor activation events","RUNX3 Regulates Immune Response and Cell Migration","Stabilization of p53","Biosynthesis of mare
sin-like SPMs","Activation of AMPK downstream of NMDARs","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"4',7Dimethoxyisoflavone",1157-39-7,1157397,"7,4'-Dimethoxyisoflavone","7,4'Dimethoxyisoflavone","Daidzein dimethyl ether",7-methoxy-3-(4-methoxyphenyl)chromen-4-one,7methoxy3(4methoxyphenyl)chromen4
one,dimethoxydaidzein,7-Methoxy-3-(4-methoxyphenyl)-4H-chromen-4-one,7Methoxy3(4methoxyphenyl)4Hchromen4one,UNII-F5547DW3CO,UNIIF5547DW3CO,"7,4'-Di-O-methyldaidzein","7,4'DiOmethyldaidzein",CHEMBL1265
8,T3329,"4',7-Dimethoxyisoflavone"}

> <pdid>
PD056540

> <targets>
{Antifungal}

> <classes>
{Microbiology&virology}

> <pubchem_cids>
{136419}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 20 19  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   20.7998    0.0000    0.0000 C   0  0
   22.0998    0.7500    0.0000 C   0  0
   23.3991    1.4996    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  3  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24107

> <plate>
PLATE 009

> <well>
B10

> <supplier_cmpd_name>
Parthenolide

> <ctcr_id>
8275

> <supplier_cmpd_id>
T2140

> <smiles>
OC(=O)CCCCCCCCCCCCCCCC#C

> <pd_targets>
{CYP2D6,CYP2C19,CYP2C9,MAPT,CYP1A2,HSD17B10,CYP4F2,LEF}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Cytochrome P450",Oxidoreductase,Protease,"Cytochrome P450 family 2","Cytochrome P450 family 1","Cytochrome P450 family 4","Metallo protease","Cytochrome P450 family 
2D","Cytochrome P450 family 2C","Cytochrome P450 family 1A","Cytochrome P450 family 4F","Metallo protease MAE clan","Cytochrome P450 2D6","Cytochrome P450 2C19","Cytochrome P450 2C9","Cytochrome P450 
1A1","Cytochrome P450 4F2","Metallo protease M34 family"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP2 family: drug metabolising subset","CYP1 family","CYP4 family"}

> <pathway_reactome>
{Metabolism,"Neuronal System",Disease,"Biological oxidations","Transmission across Chemical Synapses","Metabolism of amino acids and derivatives","Infectious disease","Phase I - Functionalization of c
ompounds","Neurotransmitter receptors and postsynaptic signal transmission","Branched-chain amino acid catabolism","Uptake and actions of bacterial toxins","Cytochrome P450 - arranged by substrate typ
e","Activation of NMDA receptors and postsynaptic events","Uptake and function of anthrax toxins",Xenobiotics,"Post NMDA receptor activation events",Eicosanoids,"CYP2E1 reactions","Activation of AMPK 
downstream of NMDARs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"7OCTADECYNOIC ACI","17-octadecynoic acid","17octadecynoic acid",34450-18-5,34450185,"Octadec-17-ynoic acid","Octadec17ynoic acid","Alkynyl Stearic Acid",17-ODYA,17ODYA,MFCD00077382,17-OCTADECYNOICAC
ID,17OCTADECYNOICACID,SR-01000597622,SR01000597622,Tocris-0607,Tocris0607,"17-octadecyn-1-oic acid","17octadecyn1oic acid",CBiol_001996,CBiol001996,CBiol-001996,"CBiol 001996",BSPBio_001367,BSPBio0013
67,BSPBio-001367,"BSPBio 001367",KBioGR_000087,KBioGR000087,KBioGR-000087,"KBioGR 000087",KBioSS_000087,KBioSS000087,KBioSS-000087,"KBioSS 000087",SC,90270,parthenolide}

> <pdid>
PD020042

> <targets>
{Apoptosis,Autophagy,Mitophagy,NF-ºB}

> <classes>
{Apoptosis,Autophagy,NF-ºB}

> <pubchem_cids>
{1449}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -6.4965    5.2441    0.0000 O   0  0
   -5.1964    5.9922    0.0000 C   0  0
   -9.0998    0.7454    0.0000 O   0  0
  -10.3977    1.4972    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 15 17  1  0
 17 18  1  0
 13 19  1  0
 19 20  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24108

> <plate>
PLATE 009

> <well>
B11

> <supplier_cmpd_name>
Trimethoxystilbene

> <ctcr_id>
13095

> <supplier_cmpd_id>
T3330

> <smiles>
COc1ccc(cc1)/C=C/c1cc(cc(c1)OC)OC

> <pd_targets>
{TUBA1A,TUBA1B,TUBA1C,TUBA3C,TUBA3E,TUBA4A,TUBB,TUBB1,TUBB2A,TUBB2B,TUBB3,TUBB4A,TUBB4B,TUBB6,TUBB8,AHR,ESR1}

> <pathway_gtopdb>
{"Structural protein","Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group A","Nuclear hormone receptor subfamily 3 group A memb
er 1"}

> <pathway_chembl>
{"Other protein targets",Receptors,"Aryl hydrocarbon receptor","Nuclear hormone receptors","Steroid hormone receptors","3A. Estrogen receptors"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Biological oxidations","RNA Polymerase II Transcription","Phase I - Functionalization of compounds","Generic Transcription Pathway","Cytochrome P450 - ar
ranged by substrate type","Transcriptional regulation by RUNX1","Endogenous sterols","RUNX1 regulates estrogen receptor mediated transcription"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CHEMBL296411,"trans-3,4',5-trimethoxystilbene","trans3,4',5trimethoxystilbene",22255-22-7,22255227,"3,4',5-trimethoxy-trans-stilbene","3,4',5trimethoxytransstilbene","(E)-1,3-Dimethoxy-5-(4-methoxyst
yryl)benzene","(E)1,3Dimethoxy5(4methoxystyryl)benzene","(E)-3,5,4'-Trimethoxystilbene","(E)3,5,4'Trimethoxystilbene","3,4',5-trimethoxystilbene","3,4',5trimethoxystilbene","E-Resveratrol trimethyl et
her","EResveratrol trimethyl ether",TRIM,T3330,Trimethoxystilbene}

> <pdid>
PD021396

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5388063}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 21 25  0  0  1  0            999 V2000
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.9815   -3.8184    0.0000 C   0  0
   -2.3518   -3.2082    0.0000 C   0  0  1  0  0  0
   -2.5085   -1.7165    0.0000 C   0  0  1  0  0  0
   -3.8925   -1.1379    0.0000 O   0  0
   -3.5653   -4.0899    0.0000 O   0  0
   -3.7124    4.0029    0.0000 O   0  0
   -3.1023    5.3733    0.0000 C   0  0
   -1.6105    5.2165    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 11 10  1  1
 11 12  1  0
 12  3  1  6
 12 13  1  0
 13  1  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 16 11  1  0
 16 17  1  1
 15 18  1  6
  8 19  1  0
 19 20  1  0
 20 21  1  0
 21  7  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24109

> <plate>
PLATE 009

> <well>
C2

> <supplier_cmpd_name>
Lycorine

> <ctcr_id>
11988

> <supplier_cmpd_id>
T3324

> <smiles>
C1CN2Cc3cc4c(cc3[C@H]3[C@H]2C1=C[C@@H]([C@H]3O)O)OCO4

> <pd_targets>
{AMPC,PAX8,RORC,ALOX15,KDM4E,TDP1}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Hydrolase,"Transcription factor","Epigenetic regulator","Nuclear receptor",Oxidoreductase,Eraser,"Nuclear hormone receptor subfamily 1","Lysine demethylase","Nuclear hor
mone receptor subfamily 1 group F","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group F member 3"}

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

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"DNA Repair","RNA Polymerase II Transcription","Metabolism of lipids","DNA Double-Strand Break Repair","Generic Transcription Pathway","Biosynthesis of sp
ecialized proresolving mediators (SPMs)","Nonhomologous End-Joining (NHEJ)","Transcriptional regulation by RUNX3","Biosynthesis of DPA-derived SPMs","RUNX3 Regulates Immune Response and Cell Migration
","Biosynthesis of DPAn-3 SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{lycorine,Amarylline,Galanthidine,476-28-8,476288,Narcissine,Licorine,"Lycorine hydrochloride",(-)-Lycorine,()Lycorine,UNII-I9Q105R5BU,UNIII9Q105R5BU,2188-68-3,2188683,NSC401360,NSC683873,CHEBI:6601,C
HEMBL400092,I9Q105R5BU,GNF-PF-4974,GNFPF4974,"Lycoran-1-alpha,2-beta-diol, 3,3-alpha-didehydro-","Lycoran1alpha,2betadiol, 3,3alphadidehydro",T3324,Lycorine}

> <pdid>
PD052913

> <targets>
{"peptidyl transferase center (PTC)",AChR}

> <classes>
{Neuroscience}

> <pubchem_cids>
{72378}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  7  6  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.8985    0.7508    0.0000 C   0  0
    2.6014   -1.5008    0.0000 C   0  0
    3.9007   -2.2504    0.0000 O   0  0
    1.3028   -2.2516    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24110

> <plate>
PLATE 009

> <well>
C3

> <supplier_cmpd_name>
Angelic Acid

> <ctcr_id>
13300

> <supplier_cmpd_id>
T3328

> <smiles>
C/C=C(/C)\C(=O)O

> <pd_targets>
{FFAR2}

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

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Free fatty acid receptors"}

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

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Angelic acid",565-63-9,565639,"(Z)-2-methylbut-2-enoic acid","(Z)2methylbut2enoic acid","2-Methylisocrotonic acid","2Methylisocrotonic acid","(2Z)-2-methylbut-2-enoic acid","(2Z)2methylbut2enoic aci
d","cis-2-Methyl-2-butenoic acid","cis2Methyl2butenoic acid","2-methyl-2Z-butenoic acid","2methyl2Zbutenoic acid",UNII-54U4ZPB36F,UNII54U4ZPB36F,"2-Butenoic acid, 2-methyl-, (Z)-","2Butenoic acid, 2me
thyl, (Z)","2-butenoic acid","2butenoic acid",T3328,"Angelic Acid"}

> <pdid>
PD047608

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{643915}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 19 21  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
    2.5987    1.5004    0.0000 C   0  0
    2.6012    3.0005    0.0000 C   0  0
    3.9014    3.7484    0.0000 C   0  0
    5.1993    2.9963    0.0000 C   0  0
    5.1969    1.4963    0.0000 C   0  0
    3.8967    0.7484    0.0000 C   0  0
    6.4995    3.7443    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  6  7  2  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  4  1  0
 10 12  1  0
  2 13  1  6
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24111

> <plate>
PLATE 009

> <well>
C4

> <supplier_cmpd_name>
Liquiritigenin

> <ctcr_id>
12273

> <supplier_cmpd_id>
T3325

> <smiles>
C1[C@H](Oc2c(C1=O)ccc(c2)O)c1ccc(cc1)O

> <pd_targets>
{PSMB5,NA,XDH,CYP19A1,TRPM3,ESR2}

> <pathway_gtopdb>
{Enzyme,Protease,"Threonine protease","Threonine protease PBT clan","Threonine protease T1A subfamily",Hydrolase,Oxidoreductase,"Cytochrome P450","Cytochrome P450 family 19","Cytochrome P450 family 19
A","Cytochrome P450 19A1","Unclassified protein","Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group A","Nuclear hormone recept
or subfamily 3 group A member 2"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","PB: Threonine (T) Peptidases","T1: Proteasome","1.-.-.- Oxidoreductases","Cytochrome P450",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","Ion channels",Receptors,
"Voltage-gated ion channels","Nuclear hormone receptors","Transient Receptor Potential channels","Steroid hormone receptors","3A. Estrogen receptors"}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"Regulation of mitotic cell cycle","APC/C-mediated degradation of cell cycle proteins","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","APC/C:Cdc20
 mediated degradation of mitotic proteins","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Cdc20:Phospho-APC/C mediated degradation of Cyclin
 A",Metabolism,"Metabolism of nucleotides","Biological oxidations","Nucleobase catabolism","Phase I - Functionalization of compounds","Purine catabolism","Cytochrome P450 - arranged by substrate type"
,"Endogenous sterols","Transport of small molecules","Signal Transduction","Ion channel transport","Intracellular signaling by second messengers","Stimuli-sensing channels","PIP3 activates AKT signali
ng","TRP channels","Negative regulation of the PI3K/AKT network",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling"}

> <broad_targets>
{CYP19A1,XDH}

> <broad_moa>
{"estrogen receptor agonist"}

> <synonyms>
{Liquiritigenin,578-86-9,578869,(S)-7-Hydroxy-2-(4-hydroxyphenyl)chroman-4-one,(S)7Hydroxy2(4hydroxyphenyl)chroman4one,"4',7-Dihydroxyflavanone","4',7Dihydroxyflavanone",(2S)-liquiritigenin,(2S)liquir
itigenin,5-DEOXYFLAVANONE,5DEOXYFLAVANONE,LIQUIRTIGENIN,UNII-T194LKP9W6,UNIIT194LKP9W6,7-hydroxy-2-(4-hydroxy-phenyl)-chroman-4-one,7hydroxy2(4hydroxyphenyl)chroman4one,CHEMBL252642,T194LKP9W6,CHEBI:2
,T3325}

> <pdid>
PD006779

> <targets>
{ER¦Â}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{114829}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 33 37  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0  1  0  0  0
   -5.1961   -1.5000    0.0000 C   0  0  1  0  0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -7.7942   -1.5000    0.0000 C   0  0
   -7.7942   -3.0000    0.0000 C   0  0  2  0  0  0
   -6.4952   -3.7500    0.0000 C   0  0  2  0  0  0
   -6.4952   -5.2500    0.0000 C   0  0
   -7.7942   -6.0000    0.0000 C   0  0
   -9.0932   -5.2501    0.0000 C   0  0
  -10.3923   -6.0001    0.0000 O   0  0
   -9.0933   -3.7501    0.0000 C   0  0
   -9.0579   -2.2505    0.0000 C   0  0
  -10.3743   -4.5304    0.0000 C   0  0
   -5.1961   -4.5000    0.0000 C   0  0
   -5.1962   -0.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 C   0  0
   -4.7631   -0.2500    0.0000 C   0  0
   -2.5988   -0.0004    0.0000 C   0  0
   -3.4651    0.4990    0.0000 O   0  0
   -2.5985   -1.0004    0.0000 O   0  0
    2.5981   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 11 10  1  6
 11 12  1  0
 12  7  1  0
 12 13  1  0
 13 14  1  0
 15 14  1  6
 15 16  1  0
 16 11  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 15  1  0
 21 22  1  0
 21 23  1  0
 16 24  1  6
 12 25  1  6
 26  8  1  1
 26  4  1  0
 26 27  1  0
 27  1  1  0
 27 28  1  6
  7 29  1  1
  4 30  1  6
 30 31  2  0
 30 32  1  0
  1 33  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24112

> <plate>
PLATE 009

> <well>
C5

> <supplier_cmpd_name>
Ursonic Acid

> <ctcr_id>
13183

> <supplier_cmpd_id>
T3323

> <smiles>
[C@H]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]3[C@@]4(CCC(=O)C3(C)C)C)C)[C@@H]2[C@H]1C)C)C(=O)O)C

> <pd_targets>
{PYGM,PROTEASE}

> <pathway_gtopdb>
{Enzyme,Transferase,Protease,"Cysteine protease","Cysteine protease PAC clan","Cysteine protease C3A subfamily"}

> <pathway_chembl>
{}

> <pathway_reactome>
{Metabolism,"Metabolism of carbohydrates","Glycogen metabolism","Glycogen breakdown (glycogenolysis)"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"RSONIC ACI","Ursonic acid","3-Oxours-12-en-28-oic acid","3Oxours12en28oic acid",6246-46-4,6246464,"3-Oxo-urs-12-en-28-oic acid",CHEMBL487887,"(5beta)-3-oxours-12-en-28-oic acid","(5beta)3oxours12en2
8oic acid","3-Ketoursolic acid","3Ketoursolic acid","3-Oxo-12-ursen-28-oic acid","3Oxo12ursen28oic acid",3-Ketone,3Ketone,SCHEMBL454577,HMS3885G12,HY-N1486,HYN1486,BDBM50245647}

> <pdid>
PD056535

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{9890209}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 18 21  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 N   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -2.5980   -6.0000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5981   -3.0000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17  2  1  0
 17  6  1  0
 15 18  1  0
 18  7  1  0
 18 11  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24113

> <plate>
PLATE 009

> <well>
C6

> <supplier_cmpd_name>
Sophoridine

> <ctcr_id>
5024

> <supplier_cmpd_id>
T3339

> <smiles>
O=C1CCCC2C3CCCN4CCCC(CN12)C34

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{OPRK1}

> <broad_moa>
{"opioid receptor agonist"}

> <synonyms>
{Matridin-15-one,Matridin15one,(+)-Matrine,(+)Matrine,(+)-Sophoridine,(+)Sophoridine,Allomatrine,d-Sophoridine,dSophoridine,.alpha.-Matrine,.alpha.Matrine,83148-91-8,83148918,"Matridin-15-one; Vegard;
 alpha-Matrine","Matridin15one; Vegard; alphaMatrine","Matrene, (+)-","Matrene, (+)","6-Allomatrine; 6beta-Matrine; Tetrahydroisosophoramine","6Allomatrine; 6betaMatrine; Tetrahydroisosophoramine",641
-39-4,641394,1H,5H,10H-dipyrido(2,10Hdipyrido(2,1-f:3',1f:3',T2870,T3030,T3339,S2322,L-Sophoridine,Sophoridine}

> <pdid>
PD001186

> <targets>
{Opioid Receptor,Apoptosis}

> <classes>
{Neuronal Signaling,Apoptosis}

> <pubchem_cids>
{285698}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 22 25  0  0  1  0            999 V2000
    0.1500   -2.8200    0.0000 O   0  0
    1.8400   -2.8200    0.0000 C   0  0  1  0  0  0
    2.6900   -1.3600    0.0000 C   0  0  1  0  0  0
    1.8400    0.1000    0.0000 C   0  0  2  0  0  0
    2.6900    1.5700    0.0000 C   0  0
    1.8400    3.0300    0.0000 C   0  0
    0.1500    3.0300    0.0000 C   0  0  2  0  0  0
   -0.6900    1.5700    0.0000 C   0  0  1  0  0  0
    0.1500    0.1000    0.0000 C   0  0  2  0  0  0
   -0.6900   -1.3600    0.0000 C   0  0  1  0  0  0
   -1.9100   -1.3600    0.0000 O   0  0
   -2.7600   -0.5000    0.0000 C   0  0  2  0  0  0
   -2.1000    0.1500    0.0000 O   0  0
   -1.1700    0.6900    0.0000 O   0  0
   -2.7600    0.7100    0.0000 C   0  0
   -1.9100    1.5700    0.0000 C   0  0
   -1.3725    0.0700    0.0000 C   0  0
   -0.6010    4.3285    0.0000 C   0  0
    4.1900   -1.3600    0.0000 C   0  0
    2.5846   -4.1210    0.0000 O   0  0
    1.8301   -5.4184    0.0000 C   0  0
    2.5752   -6.7203    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  9 10  1  0
 10  1  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  9 14  1  6
 12 15  1  0
 15 16  1  0
  8 16  1  1
 12 17  1  6
  7 18  1  6
  3 19  1  1
  2 20  1  1
 20 21  1  0
 21 22  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24114

> <plate>
PLATE 009

> <well>
C7

> <supplier_cmpd_name>
Arteether

> <ctcr_id>
11234

> <supplier_cmpd_id>
T3327

> <smiles>
O1[C@@H]([C@@H]([C@@H]2CC[C@H]([C@H]3[C@@]42[C@H]1O[C@](OO4)(CC3)C)C)C)OCC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{Arteether,Artemotil,75887-54-6,75887546,Beta-Arteether,BetaArteether,SM-227,SM227,"beta-Dihydroartemisinin ethyl ether","betaDihydroartemisinin ethyl ether",Artecef,"E MAL",CHEMBL301267,GTPL9958,SCHE
MBL17156474,CHEBI:135335,BCP28298,C17H28O5,HY-B0770,HYB0770,ZINC8214360,BDBM50426305,MFCD00869355,s3889,CCG-267602,CCG267602,CS-55,CS55,T3327}

> <pdid>
PD000642

> <targets>
{CCL4,CCL5,CXCL10,CXCL9,Parasite}

> <classes>
{Autophagy,Immunology/Inflammation,GPCR/G Protein,Microbiology&Virology,Anti-infection}

> <pubchem_cids>
{3000469}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 61 69  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.2503   -0.4635    0.0000 C   0  0
   -3.6769    0.0000    0.0000 C   0  0
   -3.6769    1.5000    0.0000 C   0  0
   -2.2503    1.9635    0.0000 O   0  0
   -5.1013    1.9635    0.0000 C   0  0
   -5.9830    0.7500    0.0000 C   0  0
   -5.1013   -0.4635    0.0000 C   0  0
   -5.6966   -1.8378    0.0000 C   0  0
   -7.1878   -1.9998    0.0000 C   0  0
   -8.0737   -0.7894    0.0000 C   0  0
   -7.4684    0.5831    0.0000 C   0  0
   -8.3543    1.7936    0.0000 C   0  0
   -9.8456    1.6316    0.0000 C   0  0
  -10.4509    0.2591    0.0000 C   0  0
   -9.5650   -0.9513    0.0000 C   0  0
  -10.1703   -2.3238    0.0000 C   0  0
  -11.6616   -2.4857    0.0000 C   0  0
  -12.5475   -1.2753    0.0000 C   0  0
  -11.9421    0.0971    0.0000 C   0  0
  -14.0398   -1.4343    0.0000 O   0  0
  -14.9245   -0.2219    0.0000 C   0  0
  -16.4163   -0.3787    0.0000 C   0  0
  -17.2980    0.8349    0.0000 C   0  0
  -16.6879    2.2052    0.0000 C   0  0
  -15.1962    2.3620    0.0000 C   0  0
  -14.3145    1.1485    0.0000 O   0  0
  -14.5829    3.7318    0.0000 C   0  0
  -13.0909    3.8866    0.0000 O   0  0
  -17.5676    3.4212    0.0000 O   0  0
  -16.9553    4.7914    0.0000 C   0  0
  -17.8327    6.0080    0.0000 C   0  0
  -17.2179    7.3762    0.0000 C   0  0
  -15.7256    7.5279    0.0000 C   0  0
  -14.8481    6.3114    0.0000 C   0  0
  -15.4629    4.9431    0.0000 O   0  0
  -13.3558    6.4630    0.0000 C   0  0
  -15.1108    8.8961    0.0000 O   0  0
  -18.0954    8.5928    0.0000 O   0  0
  -19.3250    5.8564    0.0000 O   0  0
  -18.7898    0.6780    0.0000 O   0  0
  -17.0296   -1.7485    0.0000 O   0  0
  -18.5224   -1.9032    0.0000 C   0  0
  -19.1374   -3.2714    0.0000 C   0  0
  -20.6297   -3.4230    0.0000 C   0  0
  -21.5072   -2.2064    0.0000 C   0  0
  -20.8923   -0.8382    0.0000 C   0  0
  -19.4000   -0.6866    0.0000 O   0  0
  -21.7698    0.3784    0.0000 C   0  0
  -22.9995   -2.3580    0.0000 O   0  0
  -21.2446   -4.7912    0.0000 O   0  0
  -18.2600   -4.4880    0.0000 O   0  0
   -8.6791   -2.1618    0.0000 C   0  0
   -4.0918   -1.5729    0.0000 C   0  0
   -1.8129   -1.8983    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 15  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
 30 32  1  0
 32 33  1  0
 29 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 35  1  0
 39 41  1  0
 38 42  1  0
 37 43  1  0
 36 44  1  0
 28 45  1  0
 27 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 47  1  0
 51 53  1  0
 50 54  1  0
 49 55  1  0
 48 56  1  0
 20 57  1  0
 12 58  1  0
  6 59  1  0
  5 60  1  0
 60 61  1  0
 61  2  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24115

> <plate>
PLATE 009

> <well>
C8

> <supplier_cmpd_name>
Dioscin

> <ctcr_id>
7827

> <supplier_cmpd_id>
T6473

> <smiles>
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)OC1

> <pd_targets>
{CXCR3,SLCO1B3}

> <pathway_gtopdb>
{"Membrane receptor",Transporter,"Family A G protein-coupled receptor","Electrochemical transporter","Peptide receptor (family A GPCR)","SLC superfamily of solute carriers","Chemokine receptor","SLC21
/SLCO family of organic anion transporting polypeptides","CXC chemokine receptor"}

> <pathway_chembl>
{Receptors,Transporters,"G protein-coupled receptors","SLC superfamily of solute carriers","Chemokine receptors","SLCO family of organic anion transporting polypeptides"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Signaling by GPCR","Metabolism of lipids","GPCR ligand binding","Metabolism of steroids","Class A/1 (Rhodopsin-like receptors)","Bile acid and bile salt metabolism",
"Peptide ligand-binding receptors","Recycling of bile acids and salts","Chemokine receptors bind chemokines"}

> <broad_targets>
{CXCR3}

> <broad_moa>
{"apoptosis stimulant"}

> <synonyms>
{905760,19057-60-4,19057604,CHEMBL4303704,SW222232-1,SW2222321,BRD-K37723606-001-01-5,BRDK37723606001015,T3895,T6473,S2379,"Polyphyllin I",Dioscin}

> <pdid>
PD012045

> <targets>
{Akt,Apoptosis,Autophagy,JNK,mTOR,PDK-1}

> <classes>
{Apoptosis,Autophagy,MAPK/ERK Pathway,PI3K/Akt/mTOR}

> <pubchem_cids>
{129010051}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 33 36  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -1.2990   -5.2508    0.0000 C   0  0
   -0.0012   -6.0029    0.0000 C   0  0
   -0.0035   -7.5029    0.0000 C   0  0
   -1.3038   -8.2509    0.0000 C   0  0
   -2.6016   -7.4988    0.0000 C   0  0
   -2.5992   -5.9988    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0039    0.0000 C   0  0  1  0  0  0
    3.8915    3.7585    0.0000 C   0  0  1  0  0  0
    3.8863    5.2585    0.0000 C   0  0  2  0  0  0
    2.5847    6.0040    0.0000 C   0  0  1  0  0  0
    1.2883    5.2495    0.0000 C   0  0  2  0  0  0
    1.2934    3.7495    0.0000 O   0  0
   -0.0126    5.9981    0.0000 C   0  0
   -0.0156    7.4981    0.0000 O   0  0
   -1.3103    5.2459    0.0000 O   0  0
    2.5795    7.5040    0.0000 O   0  0
    5.1827    6.0130    0.0000 O   0  0
    5.1932    3.0131    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  7  1  0
 12 13  2  0
 10 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  6 20  1  0
  4 21  1  0
 22 21  1  6
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 26 28  1  6
 28 29  2  0
 28 30  1  0
 25 31  1  1
 24 32  1  6
 23 33  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24116

> <plate>
PLATE 009

> <well>
C9

> <supplier_cmpd_name>
Wogonoside

> <ctcr_id>
12458

> <supplier_cmpd_id>
T3318

> <smiles>
COc1c(cc(c2c1oc(cc2=O)c1ccccc1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O

> <pd_targets>
{KDM4E,FFP,TDP1,ALDH1A1,HPGD,KDM1A}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Eraser,Transferase,Hydrolase,Oxidoreductase,"Lysine demethylase","Jumonji domain-containing","Lysine-specific demethylase"}

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

> <pathway_reactome>
{"DNA Repair",Metabolism,"Signal Transduction","DNA Double-Strand Break Repair","Biological oxidations","Metabolism of lipids","Intracellular signaling by second messengers","Nonhomologous End-Joining
 (NHEJ)","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","PIP3 activates AKT signaling","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","P
TEN Regulation","Biosynthesis of D-series resolvins","Regulation of PTEN gene transcription"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Wogonoside,Oroxindin,51059-44-0,51059440,"Wogonin 7-O-glucuronide","Wogonin 7Oglucuronide",UNII-ETX4944Z3R,UNIIETX4944Z3R,CHEBI:61282,"5,7-dihydroxy-8-methoxyflavone 7-O-beta-D-glucuronide","5,7dihyd
roxy8methoxyflavone 7ObetaDglucuronide",CHEMBL464732,ETX4944Z3R,"wogonin 7-O-beta-D-glucuronide","wogonin 7ObetaDglucuronide",MFCD08704808,MEGxp0_000537,MEGxp0000537,MEGxp0-000537,"MEGxp0 000537",ACon
1_000851,ACon1000851,ACon1-000851,"ACon1 000851",DTXSI,T3318}

> <pdid>
PD056528

> <targets>
{GABA}

> <classes>
{"Membrane transporter/Ion channel",Neuroscience}

> <pubchem_cids>
{3084961}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -2.5981    3.0000    0.0000 O   0  0
    6.4924   -3.7566    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17  7  1  0
 14 18  1  0
 13 19  1  0
 12 20  1  0
  3 21  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24117

> <plate>
PLATE 009

> <well>
C10

> <supplier_cmpd_name>
Scutellarein

> <ctcr_id>
11478

> <supplier_cmpd_id>
T3319

> <smiles>
c1cc(ccc1c1cc(=O)c2c(c(c(cc2o1)O)O)O)O

> <pd_targets>
{PKM,UGT1A1,NA,CYP1A1,GRK6,AMY1A,CYP1B1,AURKB,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,PTPRS,XDH,NEU2,PPARG}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Transcription factor",Transferase,Hydrolase,"Cytochrome P450",Kinase,"Ligand-gated ion channel",Phosphatase,Oxidoreductase,"Nuclear receptor","Cytochrome P450 family 1","Protein
 Kinase","GABA-A receptor","Protein Phosphatase","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 1A","AGC protein kinase group","Cytochrome P450 family 1B","Other protein kinase group",
"Tyrosine protein phosphatase","Nuclear hormone receptor subfamily 1 group C","Cytochrome P450 1A1","AGC protein kinase GRK family","Cytochrome P450 1B1","Other protein kinase AUR family","Receptor ty
rosine-protein phosphatase","Nuclear hormone receptor subfamily 1 group C member 3","AGC protein kinase GRK subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"2.7.1.40 Pyruvate kinases","UDP glucuronosyltransferases (UGT)","Cytochrome P450","Kinases (EC 2.7.x.x)","Catalytic receptors","1.-.-.- Oxidoreductases","Nuclear hormone receptors"
,"CYP1 family","AGC: Containing PKA",PKG,"PKC families","Receptor kinases","Receptor tyrosine phosphatase (RTP) family","1C. Peroxisome proliferator-activated receptors","G protein-coupled receptor ki
nases (GRKs)","Other protein kinases","GRK4 subfamily","Aurora kinase (Aur) family"}

> <pathway_reactome>
{Metabolism,Disease,"Signal Transduction","Cell Cycle","Metabolism of proteins","Gene expression (Transcription)","Metabolism of carbohydrates","Diseases of metabolism","Infectious disease","Biologica
l oxidations","Signaling by GPCR",Mitotic,"Signaling by Receptor Tyrosine Kinases","Metabolism of nucleotides","Post-translational protein modification","RNA Polymerase II Transcription","Glucose meta
bolism","Metabolic disorders of biological oxidation enzymes","Influenza Infection","Phase I - Functionalization of compounds","GPCR downstream signalling","M Phase","Signaling by NTRKs","Nucleobase c
atabolism","Asparagine N-linked glycosylation","Generic Transcription Pathway",Glycolysis,"Defective UGT1A1 causes hyperbilirubinemia","Virus Assembly and Release","Cytochrome P450 - arranged by subst
rate type","G alpha (s) signalling events","Mitotic Metaphase and Anaphase","Signaling by NTRK3 (TRKC)","Purine catabolism","Biosynthesis of the N-glycan precursor (dolichol lipid-linked oligosacchari
de","LLO) and transfer to a nascent protein","Transcriptional Regulation by MECP2","Assembly of Viral Components at the Budding Site",Xenobiotics,"Endogenous sterols","Mitotic Anaphase","Synthesis of 
substrates in N-glycan biosythesis","MECP2 regulates transcription factors","Transport of HA trimer","NA tetramer and M2 tetramer from the endoplasmic reticulum to the Golgi Apparatus","Separation of 
Sister Chromatids","Sialic acid metabolism"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Scutellarein,529-53-3,529533,6-Hydroxyapigenin,6Hydroxyapigenin,"5,6,7,4'-Tetrahydroxyflavone","5,6,7,4'Tetrahydroxyflavone","4',5,6,7-tetrahydroxyflavone","4',5,6,7tetrahydroxyflavone",SCUTELLARTLN,
"5,6,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one","5,6,7trihydroxy2(4hydroxyphenyl)4Hchromen4one","5,6,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one","5,6,7trihydroxy2(4hydroxyphenyl)chromen4one
",UNII-P460GTI853,UNIIP460GTI853,5,T3319}

> <pdid>
PD052626

> <targets>
{Src}

> <classes>
{Angiogenesis}

> <pubchem_cids>
{5281697}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 35 40  0  0  1  0            999 V2000
    0.7096   -0.9264    0.0000 C   0  0  2  0  0  0
    0.7096    0.5322    0.0000 C   0  0  2  0  0  0
   -0.5322    1.2812    0.0000 C   0  0
   -1.8331    0.5322    0.0000 C   0  0
   -1.8528   -0.8870    0.0000 C   0  0  1  0  0  0
   -3.1340   -1.6754    0.0000 C   0  0  1  0  0  0
   -4.4151   -0.9264    0.0000 C   0  0
   -5.6963   -1.6754    0.0000 C   0  0
   -5.6963   -3.1734    0.0000 C   0  0  1  0  0  0
   -4.4151   -3.9027    0.0000 C   0  0
   -3.1340   -3.1734    0.0000 C   0  0  2  0  0  0
   -1.8331   -3.9027    0.0000 C   0  0  2  0  0  0
   -0.5322   -3.1734    0.0000 C   0  0
   -0.5322   -1.6754    0.0000 C   0  0  1  0  0  0
   -1.8331   -5.4027    0.0000 O   0  0
   -3.0984   -4.6211    0.0000 C   0  0
   -5.7318   -4.6213    0.0000 C   0  0
   -6.9931   -3.9273    0.0000 O   0  0
   -3.1340    0.0394    0.0000 C   0  0
    2.1287    1.0052    0.0000 C   0  0  2  0  0  0
    3.0157    0.0000    0.0000 C   0  0  1  0  0  0
    2.1287   -1.3994    0.0000 C   0  0
    4.5110    0.1184    0.0000 O   0  0
    2.5554    2.4435    0.0000 C   0  0  1  0  0  0
    3.6345    1.4548    0.0000 O   0  0
    4.9133    2.2389    0.0000 C   0  0  2  0  0  0
    4.5627    3.6973    0.0000 C   0  0
    3.0673    3.8146    0.0000 C   0  0
    6.2976    1.6659    0.0000 C   0  0
    7.4871    2.5798    0.0000 C   0  0
    7.6839    1.0929    0.0000 C   0  0
    6.4948    0.1789    0.0000 O   0  0
    1.5218    3.5305    0.0000 C   0  0
    0.8750    2.0230    0.0000 C   0  0
    0.8750   -2.4172    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  6
  7  8  1  0
  8  9  1  0
  9 10  1  0
 11 10  1  1
 11  6  1  0
 11 12  1  0
 12 13  1  0
 14 13  1  6
 14  1  1  0
 14  5  1  0
 12 15  1  6
 10 16  1  0
 10 17  1  0
  9 18  1  1
  6 19  1  0
 19  5  1  0
 20  2  1  1
 20 21  1  0
 21 22  1  0
 22  1  1  0
 21 23  1  6
 20 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 24  1  0
 26 29  1  6
 29 30  1  0
 29 31  1  0
 29 32  1  0
 24 33  1  1
  2 34  1  1
  1 35  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24118

> <plate>
PLATE 009

> <well>
C11

> <supplier_cmpd_name>
Cycloastragenol

> <ctcr_id>
11600

> <supplier_cmpd_id>
T3333

> <smiles>
[C@]12([C@](CC[C@@]34[C@]5(CC[C@@H](C([C@@H]5[C@H](C[C@@H]13)O)(C)C)O)C4)([C@H]([C@@H](C2)O)[C@]1(O[C@H](CC1)C(C)(C)O)C)C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{T3333,Cycloastragenol}

> <pdid>
PD039488

> <targets>
{Telomerase}

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

> <pubchem_cids>
{132399067}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 97107  0  0  1  0            999 V2000
    7.7852   -7.5168    0.0000 C   0  0
    6.4862   -8.2669    0.0000 C   0  0  1  0  0  0
    5.1871   -7.5170    0.0000 C   0  0  1  0  0  0
    3.8881   -8.2670    0.0000 C   0  0  2  0  0  0
    3.8882   -9.7670    0.0000 C   0  0  2  0  0  0
    5.1873  -10.5171    0.0000 C   0  0  1  0  0  0
    6.4863   -9.7669    0.0000 O   0  0
    5.1844  -12.0179    0.0000 O   0  0
    6.4822  -12.7717    0.0000 C   0  0  2  0  0  0
    6.4813  -14.2717    0.0000 C   0  0  2  0  0  0
    7.7799  -15.0225    0.0000 C   0  0  2  0  0  0
    9.0794  -14.2732    0.0000 C   0  0
    9.0802  -12.7732    0.0000 O   0  0
    7.7816  -12.0224    0.0000 C   0  0  1  0  0  0
    7.7856  -10.5215    0.0000 O   0  0
    9.0868   -9.7737    0.0000 C   0  0  1  0  0  0
    9.0867   -8.2737    0.0000 C   0  0
   10.3857   -7.5236    0.0000 C   0  0
   11.6848   -8.2735    0.0000 C   0  0  1  0  0  0
   11.6849   -9.7735    0.0000 C   0  0  2  0  0  0
   10.3859  -10.5236    0.0000 C   0  0  1  0  0  0
    9.0689  -11.2417    0.0000 C   0  0
   11.6859  -11.2319    0.0000 C   0  0
   11.7356  -12.2307    0.0000 O   0  0
   12.9840  -10.5234    0.0000 C   0  0
   14.2830   -9.7734    0.0000 C   0  0
   14.2829   -8.2734    0.0000 C   0  0  2  0  0  0
   12.9838   -7.5234    0.0000 C   0  0  2  0  0  0
   12.9837   -6.0234    0.0000 C   0  0
   14.2827   -5.2734    0.0000 C   0  0
   15.5817   -6.0233    0.0000 C   0  0
   15.5818   -7.5233    0.0000 C   0  0  1  0  0  0
   16.8809   -8.2732    0.0000 C   0  0
   18.1799   -7.5231    0.0000 C   0  0
   18.1798   -6.0231    0.0000 C   0  0  2  0  0  0
   16.8807   -5.2732    0.0000 C   0  0  1  0  0  0
   16.8806   -3.7732    0.0000 C   0  0
   18.1796   -3.0231    0.0000 C   0  0
   19.4787   -3.7730    0.0000 C   0  0
   19.4788   -5.2730    0.0000 C   0  0
   16.8632   -2.3040    0.0000 C   0  0
   19.4959   -2.3037    0.0000 C   0  0
   17.2152   -7.1729    0.0000 C   0  0
   16.2304   -6.9990    0.0000 O   0  0
   17.7277   -8.5835    0.0000 O   0  0
   19.2054   -8.8458    0.0000 C   0  0  1  0  0  0
   20.1734   -7.6999    0.0000 C   0  0  1  0  0  0
   21.6498   -7.9652    0.0000 C   0  0  2  0  0  0
   22.1582   -9.3764    0.0000 C   0  0  1  0  0  0
   21.1903  -10.5223    0.0000 C   0  0  2  0  0  0
   19.7140  -10.2571    0.0000 O   0  0
   21.7020  -11.9333    0.0000 C   0  0
   23.1795  -12.1966    0.0000 O   0  0
   23.6912  -13.6075    0.0000 C   0  0  1  0  0  0
   25.1676  -13.8728    0.0000 C   0  0  1  0  0  0
   25.6761  -15.2840    0.0000 C   0  0  2  0  0  0
   24.7082  -16.4299    0.0000 C   0  0  1  0  0  0
   23.2318  -16.1647    0.0000 C   0  0  2  0  0  0
   22.7233  -14.7535    0.0000 O   0  0
   22.2658  -17.3133    0.0000 C   0  0
   22.7763  -18.7238    0.0000 O   0  0
   25.2167  -17.8411    0.0000 O   0  0
   27.1524  -15.5492    0.0000 O   0  0
   25.8128  -13.1088    0.0000 O   0  0
   23.1425   -9.5532    0.0000 O   0  0
   22.6177   -6.8193    0.0000 O   0  0
   19.6650   -6.2887    0.0000 O   0  0
   15.5819   -8.5233    0.0000 C   0  0
   15.1489   -8.7733    0.0000 C   0  0
   11.6847   -6.7735    0.0000 C   0  0
    7.7759  -16.5233    0.0000 O   0  0
    9.0732  -17.2779    0.0000 C   0  0  2  0  0  0
    9.0714  -18.7780    0.0000 C   0  0  1  0  0  0
   10.3695  -19.5296    0.0000 C   0  0  2  0  0  0
   11.6695  -18.7812    0.0000 C   0  0  1  0  0  0
   11.6714  -17.2812    0.0000 C   0  0  2  0  0  0
   10.3733  -16.5296    0.0000 O   0  0
   12.9736  -16.5351    0.0000 C   0  0
   14.2706  -17.2885    0.0000 O   0  0
   12.9676  -19.5328    0.0000 O   0  0
   10.3677  -21.0296    0.0000 O   0  0
    7.7715  -19.5264    0.0000 O   0  0
    5.1795  -15.0187    0.0000 O   0  0
    3.8813  -14.2657    0.0000 C   0  0  1  0  0  0
    2.5822  -15.0157    0.0000 O   0  0
    1.2831  -14.2657    0.0000 C   0  0  1  0  0  0
    1.2831  -12.7657    0.0000 C   0  0  2  0  0  0
    2.5821  -12.0157    0.0000 C   0  0  1  0  0  0
    3.8812  -12.7656    0.0000 C   0  0  1  0  0  0
    4.7472  -12.2656    0.0000 O   0  0
    2.5821  -10.5157    0.0000 O   0  0
   -0.0160  -12.0157    0.0000 O   0  0
   -0.0151  -15.0188    0.0000 C   0  0
   -0.0136  -16.0188    0.0000 O   0  0
    3.0222  -10.2671    0.0000 O   0  0
    2.5891   -7.5171    0.0000 O   0  0
    5.1871   -6.0170    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  1
  9  8  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 14 15  1  6
 16 15  1  1
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 20 25  1  1
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 19  1  0
 28 29  1  1
 29 30  1  0
 30 31  2  3
 31 32  1  0
 32 27  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 31  1  0
 36 37  1  6
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 35  1  0
 38 41  1  0
 38 42  1  0
 35 43  1  1
 43 44  2  0
 43 45  1  0
 46 45  1  1
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 46  1  0
 50 52  1  1
 52 53  1  0
 54 53  1  1
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 54  1  0
 58 60  1  1
 60 61  1  0
 57 62  1  6
 56 63  1  1
 55 64  1  6
 49 65  1  6
 48 66  1  1
 47 67  1  6
 32 68  1  6
 27 69  1  1
 19 70  1  1
 11 71  1  6
 72 71  1  1
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 72  1  0
 76 78  1  6
 78 79  1  0
 75 80  1  1
 74 81  1  6
 73 82  1  1
 10 83  1  6
 84 83  1  1
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 84  1  0
 89 90  1  1
 88 91  1  6
 87 92  1  1
 86 93  1  6
 93 94  1  0
  5 95  1  6
  4 96  1  6
  3 97  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24119

> <plate>
PLATE 009

> <well>
D2

> <supplier_cmpd_name>
Macranthoidin B

> <ctcr_id>
13724

> <supplier_cmpd_id>
T3367

> <smiles>
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@H](CO[C@H]1O[C@H]1CC[C@]2([C@H]([C@]1(C)CO)CC[C@@]1([C@@H]2CC=C2[C@]1(CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]1[
C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)C)C)C)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Macranthoidin B",T3367}

> <pdid>
PD056564

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{119025667}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 85 94  0  0  1  0            999 V2000
   -0.0290   10.4768    0.0000 C   0  0
    1.2659   11.2340    0.0000 C   0  0  2  0  0  0
    2.5690   10.4912    0.0000 O   0  0
    3.8640   11.2483    0.0000 C   0  0
    5.1664   10.5024    0.0000 O   0  0
    5.1725    9.0016    0.0000 C   0  0  1  0  0  0
    6.4731    8.2543    0.0000 C   0  0  2  0  0  0
    7.7706    9.0069    0.0000 O   0  0
    6.4762    6.7543    0.0000 C   0  0  1  0  0  0
    7.7768    6.0070    0.0000 O   0  0
    5.1787    6.0015    0.0000 C   0  0  2  0  0  0
    5.1848    4.5007    0.0000 O   0  0
    6.4872    3.7548    0.0000 C   0  0
    6.4933    2.2540    0.0000 C   0  0  1  0  0  0
    5.1958    1.5013    0.0000 O   0  0
    5.1988    0.0012    0.0000 C   0  0  1  0  0  0
    3.8990   -0.7492    0.0000 O   0  0
    2.5988    0.0004    0.0000 C   0  0
    2.5983    1.5004    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2636    2.2496    0.0000 C   0  0
   -2.5801   -0.0303    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -6.0000    0.0000 C   0  0
    0.0000   -7.5000    0.0000 C   0  0  1  0  0  0
   -1.2990   -6.7500    0.0000 C   0  0
   -1.2990   -8.2500    0.0000 C   0  0
   -1.2990   -9.7500    0.0000 C   0  0
    0.0001  -10.5000    0.0000 C   0  0  2  0  0  0
   -0.0030  -12.0008    0.0000 O   0  0
   -1.3038  -12.7494    0.0000 C   0  0
   -2.6004  -11.9950    0.0000 O   0  0
   -3.9020  -12.7405    0.0000 C   0  0
   -3.9071  -14.2405    0.0000 C   0  0  2  0  0  0
   -5.2088  -14.9860    0.0000 O   0  0
   -2.6107  -14.9950    0.0000 C   0  0  2  0  0  0
   -2.6159  -16.4949    0.0000 O   0  0
   -1.3091  -14.2494    0.0000 C   0  0  1  0  0  0
   -0.0135  -15.0070    0.0000 O   0  0
   -0.0209  -16.5078    0.0000 C   0  0
   -1.3251  -17.2489    0.0000 O   0  0
   -1.3355  -18.7489    0.0000 C   0  0  1  0  0  0
   -2.6397  -19.4899    0.0000 C   0  0
   -0.0417  -19.5079    0.0000 C   0  0  2  0  0  0
   -0.0521  -21.0078    0.0000 O   0  0
    1.2625  -18.7669    0.0000 C   0  0  1  0  0  0
    2.5563  -19.5259    0.0000 O   0  0
    1.2729  -17.2669    0.0000 C   0  0  1  0  0  0
    2.5772  -16.5260    0.0000 O   0  0
    1.2991   -9.7500    0.0000 C   0  0  1  0  0  0
    2.5794   -8.9684    0.0000 C   0  0
    1.2626  -11.2300    0.0000 C   0  0
    2.5228  -12.0436    0.0000 O   0  0
    1.2991   -8.2500    0.0000 C   0  0
    2.5981   -7.5000    0.0000 C   0  0
    2.5981   -6.0000    0.0000 C   0  0
    1.2991   -5.2500    0.0000 C   0  0  2  0  0  0
    2.5981   -4.5000    0.0000 C   0  0
    1.2990   -3.7500    0.0000 C   0  0  1  0  0  0
    1.2990   -2.2500    0.0000 C   0  0
    2.5981   -3.0000    0.0000 C   0  0
    2.5981   -1.5000    0.0000 C   0  0
    6.4994   -0.7460    0.0000 C   0  0  2  0  0  0
    6.5025   -2.2460    0.0000 O   0  0
    7.7969    0.0066    0.0000 C   0  0  1  0  0  0
    9.0975   -0.7408    0.0000 O   0  0
    7.7939    1.5066    0.0000 C   0  0  2  0  0  0
    9.0914    2.2592    0.0000 O   0  0
    3.8781    6.7489    0.0000 O   0  0
    3.8750    8.2489    0.0000 C   0  0  2  0  0  0
    2.5722    8.9940    0.0000 C   0  0
    1.2758    8.2395    0.0000 O   0  0
    3.8556   12.7483    0.0000 C   0  0  2  0  0  0
    5.1505   13.5055    0.0000 O   0  0
    2.5525   13.4911    0.0000 C   0  0  2  0  0  0
    2.5442   14.9911    0.0000 O   0  0
    1.2576   12.7340    0.0000 C   0  0  1  0  0  0
   -0.0456   13.4768    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  1  6
 12 13  1  0
 14 13  1  6
 14 15  1  0
 15 16  1  0
 16 17  1  6
 17 18  1  0
 18 19  2  0
 20 18  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 20  1  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  1
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  1
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  1
 41 43  1  0
 43 44  1  1
 43 45  1  0
 45 38  1  0
 45 46  1  6
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  6
 49 51  1  0
 51 52  1  1
 51 53  1  0
 53 54  1  6
 53 55  1  0
 55 47  1  0
 55 56  1  6
 36 57  1  0
 57 58  1  1
 57 59  1  0
 59 60  1  0
 57 61  1  0
 61 32  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 31  1  0
 64 65  1  1
 64 66  1  0
 66 28  1  0
 66 67  1  6
 66 68  1  0
 68 69  1  0
 69 20  1  0
 16 70  1  0
 70 71  1  1
 70 72  1  0
 72 73  1  6
 72 74  1  0
 74 14  1  0
 74 75  1  1
 11 76  1  0
 76 77  1  0
 77  6  1  0
 77 78  1  6
 78 79  1  0
  4 80  1  0
 80 81  1  1
 80 82  1  0
 82 83  1  1
 82 84  1  0
 84  2  1  0
 84 85  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24120

> <plate>
PLATE 009

> <well>
D3

> <supplier_cmpd_name>
Hederacoside C

> <ctcr_id>
6672

> <supplier_cmpd_id>
T3370

> <smiles>
C[C@@H]1OC(O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)CC4C6=CCC7[C@@]8(C)CC[C@H](OC9OC[C@H](O)[C@H](O)[C@H]9OC%10O[C@@H](C)[C@H](O)[C@@H](O)[C@H]%10O)[C@@](C)(CO)C8CC[C@@]7(C)[
C@]6(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Hederacoside C",Spectrum_001732,Spectrum001732,Spectrum-001732,"Spectrum 001732",SpecPlus_000580,SpecPlus000580,SpecPlus-000580,"SpecPlus 000580",Spectrum2_001623,Spectrum2001623,Spectrum2-001623,"S
pectrum2 001623",Spectrum3_001922,Spectrum3001922,Spectrum3-001922,"Spectrum3 001922",Spectrum4_001663,Spectrum4001663,Spectrum4-001663,"Spectrum4 001663",Spectrum5_000565,Spectrum5000565,Spectrum5-00
0565,"Spectrum5 000565",KBioGR_002185,KBioGR002185,KBioGR-002185,"KBioGR 002185",KBioSS_002212,KBioSS002212,KBioSS-002212,"KBioSS 002212",DivK1c_006676,DivK1c006676,DivK1c-006676,"DivK1c 006676",SPBio
_001685,SPBio001685,SPBio-001685,"SPBio 001685",KBio1_001620,KBio1001620,KBio1-001620,"KBio1 001620",KBio2_002212,KBio2002212,KBio2-002212,"KBio2 002212",KBio2_004780,KBio2004780,KBio2-004780,"KBio2 0
04780",KBio2_007348,KBio2007348,KBio2-007348,"KBio2 007348",KBio3_002744,KBio3002744,KBio3-002744,"KBio3 002744",CCG-,CCG,T3370,1504018,"HEDERACOSIDE C"}

> <pdid>
PD056570

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{6708712}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    6.4870   -5.2597    0.0000 C   0  0
    6.4915   -3.7597    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -5.1984    1.4977    0.0000 O   0  0
   -6.4964    0.7459    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
    6.4963   -0.7535    0.0000 O   0  0
    6.4965    0.7465    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
 19  9  1  0
 16 20  1  0
 15 21  1  0
 21 22  1  0
 14 23  1  0
  4 24  1  0
 24 25  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24121

> <plate>
PLATE 009

> <well>
D4

> <supplier_cmpd_name>
Eupatilin

> <ctcr_id>
11235

> <supplier_cmpd_id>
T3362

> <smiles>
COc1c(cc(cc1)c1cc(=O)c2c(c(c(cc2o1)O)OC)O)OC

> <pd_targets>
{OPRM1,OPRD1}

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

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

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR downstream signalling","GPCR ligand binding","G alpha (i) signalling events","Class A/1 (Rhodopsin-like receptors)","Opioid Signalling","Peptide ligand
-binding receptors","G-protein activation"}

> <broad_targets>
{}

> <broad_moa>
{"mucus protecting agent"}

> <synonyms>
{Eupatilin,22368-21-4,22368214,Euptailin,"5,7-Dihydroxy-3',4',6-trimethoxyflavone","5,7Dihydroxy3',4',6trimethoxyflavone",CHEBI:4932,UNII-4D58O05490,UNII4D58O05490,"2-(3,4-dimethoxyphenyl)-5,7-dihydro
xy-6-methoxychromen-4-one","2(3,4dimethoxyphenyl)5,7dihydroxy6methoxychromen4one",CHEMBL312750,4D58O05490,"NSC 122413",SCHEMBL1033509,"Eupatilin, >=98 (HPLC)",DTXSI,T3362}

> <pdid>
PD017172

> <targets>
{Autophagy,PPAR}

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

> <pubchem_cids>
{5273755}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 23 27  0  0  0  0            999 V2000
    5.6011   -2.7658    0.0000 C   0  0
    4.2078   -3.3214    0.0000 O   0  0
    3.0308   -2.3944    0.0000 C   0  0
    3.0921   -0.8957    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    3.1839   -0.5145    0.0000 C   0  0
    3.7732    0.8649    0.0000 C   0  0
    2.6435    1.8517    0.0000 C   0  0
    1.3514    1.0778    0.0000 N   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -3.1695   -0.6090    0.0000 C   0  0
   -3.7175   -2.0053    0.0000 C   0  0
   -5.1212   -2.5319    0.0000 O   0  0
   -5.0538   -4.0304    0.0000 C   0  0
   -3.6079   -4.4294    0.0000 O   0  0
   -2.7822   -3.1781    0.0000 C   0  0
   -1.2990   -2.9545    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.5865   -2.7993    0.0000 C   0  0
    1.0687   -4.2071    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  2  0
 18 19  1  0
 19 20  2  0
 20 12  1  0
 20 21  1  0
 21  5  1  0
 21 22  1  0
 22  3  1  0
 22 23  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24122

> <plate>
PLATE 009

> <well>
D5

> <supplier_cmpd_name>
Cephalotaxine

> <ctcr_id>
4508

> <supplier_cmpd_id>
T3366

> <smiles>
COC1=CC23CCCN2CCc4cc5OCOc5cc4C3C1O

> <pd_targets>
{MAPK11,MAPK12,MAPK13,MAPK14,MAPT,CYP3A4,HSD17B10,KDM4E}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Epigenetic regulator",Kinase,"Cytochrome P450",Oxidoreductase,Eraser,"Protein Kinase","Cytochrome P450 family 3","Lysine demethylase","CMGC protein kinase group","Cy
tochrome P450 family 3A","Jumonji domain-containing","CMGC protein kinase MAPK family","Cytochrome P450 3A4","CMGC protein kinase p38 subfamily"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","Chromatin modifying enzymes","CYP3 family","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{"Neuronal System",Metabolism,"Transmission across Chemical Synapses","Metabolism of lipids","Metabolism of amino acids and derivatives","Neurotransmitter receptors and postsynaptic signal transmissio
n","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain amino acid catabolism","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DHA-derived SPMs","Post NM
DA receptor activation events","Biosynthesis of maresins","Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Cephalotaxine,"Alkaloid A from Cephalotaxus",NSC128487,NSC245455,MLS002919999,LSM-1290,LSM1290,NSC245454,1217734-28-5,1217734285,Spectrum_001125,Spectrum001125,Spectrum-001125,"Spectrum 001125",SpecP
lus_000571,SpecPlus000571,SpecPlus-000571,"SpecPlus 000571",Spectrum2_000575,Spectrum2000575,Spectrum2-000575,"Spectrum2 000575",Spectrum3_000626,Spectrum3000626,Spectrum3-000626,"Spectrum3 000626",Sp
ectrum4_001868,Spectrum4001868,Spectrum4-001868,"Spectrum4 001868",Spectrum5_000436,Spectrum5000436,Spectrum5-000436,"Spectrum5 000436","Cephalotaxine-(13C,d3)","Cephalotaxine(13C,d3)",Cepha,T3366,150
0826,CEPHALOTAXINE}

> <pdid>
PD011935

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{278679}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 53 59  0  0  1  0            999 V2000
   10.3983   -2.9801    0.0000 C   0  0
    9.1014   -3.7338    0.0000 C   0  0  1  0  0  0
    7.8002   -2.9875    0.0000 O   0  0
    6.5032   -3.7411    0.0000 C   0  0  2  0  0  0
    5.2029   -2.9917    0.0000 O   0  0
    5.2007   -1.4909    0.0000 C   0  0  1  0  0  0
    6.4972   -0.7364    0.0000 C   0  0  2  0  0  0
    7.7988   -1.4819    0.0000 O   0  0
    6.4920    0.7636    0.0000 C   0  0  2  0  0  0
    7.7884    1.5181    0.0000 O   0  0
    5.1903    1.5091    0.0000 C   0  0
    3.8939    0.7546    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0  2  0  0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990    2.2500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0  2  0  0  0
   -4.7631    0.2500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 C   0  0  2  0  0  0
   -6.4952    5.2500    0.0000 C   0  0
   -7.7943    6.0000    0.0000 C   0  0
   -6.4779    6.7191    0.0000 C   0  0
   -9.1106    6.7192    0.0000 C   0  0
   -9.0933    5.2500    0.0000 C   0  0
   -9.0933    3.7500    0.0000 C   0  0
   -7.7942    3.0000    0.0000 C   0  0  2  0  0  0
   -7.7942    1.5000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0  1  0  0  0
   -5.1962    0.5000    0.0000 C   0  0
   -7.7943    4.5008    0.0000 C   0  0
   -6.9281    5.0005    0.0000 O   0  0
   -8.6600    5.0013    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    1.3170   -2.2179    0.0000 C   0  0
   -1.2999   -2.2084    0.0000 C   0  0
   -1.3496   -3.2072    0.0000 O   0  0
    6.5076   -5.2411    0.0000 C   0  0  1  0  0  0
    5.2107   -5.9949    0.0000 O   0  0
    7.8087   -5.9874    0.0000 C   0  0  2  0  0  0
    7.8130   -7.4874    0.0000 O   0  0
    9.1056   -5.2338    0.0000 C   0  0  2  0  0  0
   10.4068   -5.9801    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  1
  6  5  1  6
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13  6  1  0
 13 14  1  1
 15 14  1  6
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  6
 23 25  1  0
 25 18  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  1  1
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 36 29  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 23  1  0
 39 28  1  0
 39 40  1  1
 36 41  1  6
 41 42  1  0
 41 43  2  0
 20 44  1  0
 44 15  1  0
 44 45  1  6
 44 46  1  0
 46 47  1  0
  4 48  1  0
 48 49  1  6
 48 50  1  0
 50 51  1  1
 50 52  1  0
 52  2  1  0
 52 53  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24123

> <plate>
PLATE 009

> <well>
D6

> <supplier_cmpd_name>
Alpha-Hederin

> <ctcr_id>
905

> <supplier_cmpd_id>
T3368

> <smiles>
C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](O)CO[C@@H]2O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C6[C@@H]7CC(C)(C)CC[C@@]7(CC[C@@]56C)C(O)=O)[C@]3(C)CO)[C@@H](O)[C@H](O)[C@@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BSPBio_003219,BSPBio003219,BSPBio-003219,"BSPBio 003219",SPECTRUM1505150,NCGC00178201-01,NCGC0017820101,T3368,1504017,Alpha-Hederin,"SAPINDOSIDE A"}

> <pdid>
PD056566

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{16667720}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 75 83  0  0  1  0            999 V2000
    3.8915   -3.7585    0.0000 O   0  0
    3.8864   -5.2585    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0  1  0  0  0
    1.2883   -5.2495    0.0000 C   0  0  1  0  0  0
    1.2935   -3.7495    0.0000 C   0  0  2  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    2.5973   -1.5031    0.0000 O   0  0
    3.8976   -0.7537    0.0000 C   0  0  2  0  0  0
    3.9019    0.7463    0.0000 C   0  0  2  0  0  0
    5.2031    1.4926    0.0000 C   0  0  1  0  0  0
    6.4999    0.7389    0.0000 C   0  0  1  0  0  0
    7.8011    1.4852    0.0000 C   0  0  2  0  0  0
    7.8054    2.9852    0.0000 C   0  0  1  0  0  0
    6.5085    3.7389    0.0000 C   0  0
    5.2073    2.9926    0.0000 C   0  0
    9.1066    3.7315    0.0000 C   0  0  1  0  0  0
   10.4035    2.9778    0.0000 C   0  0
   10.3992    1.4778    0.0000 C   0  0
    9.0980    0.7315    0.0000 C   0  0
   11.7046    3.7241    0.0000 C   0  0  1  0  0  0
   11.7089    5.2241    0.0000 C   0  0  1  0  0  0
   10.4120    5.9778    0.0000 C   0  0
    9.1108    5.2315    0.0000 C   0  0
   13.0101    5.9704    0.0000 C   0  0
   14.3070    5.2167    0.0000 C   0  0
   14.3027    3.7167    0.0000 C   0  0
   13.0015    2.9704    0.0000 C   0  0
   15.5859    4.4935    0.0000 C   0  0
   14.2632    2.2172    0.0000 C   0  0
   11.7132    6.7249    0.0000 C   0  0
   13.0146    7.4708    0.0000 O   0  0
   10.4160    7.4798    0.0000 O   0  0
   10.4203    8.9807    0.0000 C   0  0  2  0  0  0
   11.7230    9.7244    0.0000 O   0  0
   11.7304   11.2244    0.0000 C   0  0  1  0  0  0
   10.4350   11.9807    0.0000 C   0  0  2  0  0  0
    9.1323   11.2371    0.0000 C   0  0  1  0  0  0
    9.1250    9.7371    0.0000 C   0  0  1  0  0  0
    7.8223    8.9935    0.0000 O   0  0
    7.8369   11.9934    0.0000 O   0  0
   10.4423   13.4807    0.0000 O   0  0
   13.0353   11.9658    0.0000 C   0  0
   14.3303   11.2072    0.0000 O   0  0
   15.6352   11.9486    0.0000 C   0  0  2  0  0  0
   15.6426   13.4486    0.0000 O   0  0
   16.9453   14.1922    0.0000 C   0  0  1  0  0  0
   18.2407   13.4359    0.0000 C   0  0  2  0  0  0
   18.2333   11.9359    0.0000 C   0  0  1  0  0  0
   16.9306   11.1923    0.0000 C   0  0  1  0  0  0
   16.9233    9.6923    0.0000 O   0  0
   19.5287   11.1795    0.0000 O   0  0
   19.5434   14.1795    0.0000 O   0  0
   16.9496   15.6931    0.0000 C   0  0
   15.6532   16.4476    0.0000 O   0  0
    8.2420    4.2340    0.0000 C   0  0
    7.8082    3.9852    0.0000 C   0  0
    6.4957   -0.7611    0.0000 C   0  0
    5.1945   -1.5074    0.0000 C   0  0
    7.7968   -0.0148    0.0000 C   0  0
    3.9426    2.2262    0.0000 C   0  0
    3.1040    2.7710    0.0000 O   0  0
    2.6194   -0.0316    0.0000 C   0  0
   -0.0053   -2.9973    0.0000 O   0  0
   -1.3065   -3.7451    0.0000 C   0  0  2  0  0  0
   -1.3065   -5.2452    0.0000 O   0  0
   -2.6055   -5.9952    0.0000 C   0  0  2  0  0  0
   -3.9046   -5.2453    0.0000 C   0  0  1  0  0  0
   -3.9047   -3.7453    0.0000 C   0  0  2  0  0  0
   -2.6056   -2.9952    0.0000 C   0  0  1  0  0  0
   -2.6057   -1.4952    0.0000 O   0  0
   -5.2037   -2.9953    0.0000 O   0  0
   -5.2036   -5.9953    0.0000 O   0  0
   -2.6055   -7.4952    0.0000 C   0  0
   -0.0133   -5.9950    0.0000 O   0  0
    2.5795   -7.5040    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  6
  8  7  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 10 15  1  6
 13 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 12 19  1  6
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 16  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 20 27  1  1
 26 28  1  0
 26 29  1  0
 21 30  1  6
 30 31  2  0
 30 32  1  0
 33 32  1  1
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 33  1  0
 38 39  1  6
 37 40  1  1
 36 41  1  6
 35 42  1  1
 42 43  1  0
 44 43  1  6
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 44  1  0
 49 50  1  1
 48 51  1  6
 47 52  1  1
 46 53  1  6
 53 54  1  0
 16 55  1  1
 13 56  1  6
 11 57  1  0
 57 58  1  0
 58  8  1  0
 11 59  1  6
  9 60  1  0
 60 61  1  0
  9 62  1  6
  5 63  1  1
 64 63  1  6
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 64  1  0
 69 70  1  1
 68 71  1  1
 67 72  1  6
 66 73  1  1
  4 74  1  6
  3 75  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24124

> <plate>
PLATE 009

> <well>
D7

> <supplier_cmpd_name>
Dipsacoside B

> <ctcr_id>
13725

> <supplier_cmpd_id>
T3372

> <smiles>
O1C[C@@H]([C@@H]([C@H]([C@@H]1O[C@@H]1[C@]([C@H]2[C@@]([C@@H]3[C@@](CC2)([C@]2(C(=CC3)[C@H]3[C@@](CC2)(CCC(C3)(C)C)C(=O)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O
)O)CO)C)C)(CC1)C)(CO)C)O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Dipsacoside B",33289-85-9,33289859,UNII-E5H3T7090C,UNIIE5H3T7090C,E5H3T7090C,"Tauroside G3","Glycoside L-G3","Glycoside LG3",HY-N0266,HYN0266,MFCD03424249,s9016,AKOS037514628,CCG-270629,CCG270629,CS
-6025,CS6025,AS-56459,AS56459,Y0071,Q27276893,T3372}

> <pdid>
PD065401

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{21627940}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 52 57  0  0  0  0            999 V2000
    6.1241   -2.1092    0.0000 C   0  0
    5.4145   -3.4308    0.0000 O   0  0
    3.9144   -3.4780    0.0000 C   0  0
    3.1265   -2.2016    0.0000 C   0  0
    1.6321   -2.2464    0.0000 C   0  0
    0.9157   -3.5662    0.0000 C   0  0
    1.7035   -4.8426    0.0000 C   0  0
    3.2029   -4.7985    0.0000 C   0  0
    3.9938   -6.0740    0.0000 O   0  0
    5.4939   -6.0278    0.0000 C   0  0
    6.2863   -7.3014    0.0000 C   0  0
    7.7855   -7.2522    0.0000 C   0  0
    8.4924   -5.9292    0.0000 C   0  0
    7.7001   -4.6555    0.0000 C   0  0
    6.2009   -4.7048    0.0000 O   0  0
    8.4047   -3.3303    0.0000 C   0  0
    7.6106   -2.0578    0.0000 O   0  0
    9.9916   -5.8799    0.0000 O   0  0
    8.5778   -8.5258    0.0000 O   0  0
    5.5794   -8.6244    0.0000 O   0  0
    0.9889   -6.1624    0.0000 O   0  0
   -0.5105   -6.2044    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    2.4258    1.2743    0.0000 C   0  0
    1.9623    2.7009    0.0000 O   0  0
    0.4623    2.7009    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 O   0  0
   -0.4201    3.9148    0.0000 C   0  0
    0.0839    5.3223    0.0000 C   0  0
   -0.8869    6.4658    0.0000 C   0  0
   -2.3626    6.1967    0.0000 C   0  0
   -2.8675    4.7842    0.0000 C   0  0
   -1.8966    3.6408    0.0000 C   0  0
   -4.3434    4.5120    0.0000 O   0  0
   -4.8462    3.0988    0.0000 C   0  0
   -3.3363    7.3388    0.0000 O   0  0
   -4.8124    7.0675    0.0000 C   0  0
   -5.7873    8.2076    0.0000 C   0  0
   -7.2620    7.9335    0.0000 C   0  0
   -7.7620    6.5192    0.0000 C   0  0
   -6.7872    5.3791    0.0000 C   0  0
   -5.3125    5.6533    0.0000 O   0  0
   -7.2845    3.9631    0.0000 C   0  0
   -6.3082    2.8244    0.0000 O   0  0
   -9.2367    6.2451    0.0000 O   0  0
   -8.2368    9.0736    0.0000 O   0  0
   -5.2874    9.6218    0.0000 O   0  0
   -0.3789    7.8780    0.0000 O   0  0
    1.0972    8.1449    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 14 16  1  0
 16 17  1  0
 13 18  1  0
 12 19  1  0
 11 20  1  0
  7 21  1  0
 21 22  1  0
  5 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 24  1  0
 28 29  1  0
 29 30  1  0
 30 23  1  0
 27 31  1  0
 31 32  2  3
 32 33  1  0
 33 34  2  3
 34 35  1  0
 35 36  2  3
 36 31  1  0
 35 37  1  0
 37 38  1  0
 34 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 40  1  0
 44 46  1  0
 46 47  1  0
 43 48  1  0
 42 49  1  0
 41 50  1  0
 33 51  1  0
 51 52  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24125

> <plate>
PLATE 009

> <well>
D8

> <supplier_cmpd_name>
Eleutheroside E

> <ctcr_id>
13045

> <supplier_cmpd_id>
T3662

> <smiles>
COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C3C4COC(C4CO3)C5=CC(=C(C(=C5)OC)OC6C(C(C(C(O6)CO)O)O)O)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{YRINGARESINOL-DI-O-GLUCOSID,YRINGARESINOLDIOGLUCOSID,"Eleutheroside E",Liriodendrin,"Eleutheroside D",39432-56-9,39432569,Syringaresinol-di-O-glucoside,SyringaresinoldiOglucoside,"Syringaresinol digl
ucoside",79484-75-6,79484756,"Acanthoside D; Syringaresinol 4,4'-O-bis-beta-D-glucoside","Acanthoside D; Syringaresinol 4,4'ObisbetaDglucoside","Acanthoside D;Liriodendrin",HMS334}

> <pdid>
PD011964

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{226371}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 31 36  0  0  1  0            999 V2000
    3.8805   -1.4410    0.0000 O   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.3114   -2.9665    0.0000 C   0  0  2  0  0  0
   -0.5701   -4.1788    0.0000 C   0  0
    0.0400   -5.5491    0.0000 C   0  0
    1.5318   -5.7059    0.0000 C   0  0
    2.1419   -7.0762    0.0000 C   0  0
    3.6337   -7.2330    0.0000 C   0  0  2  0  0  0
    4.5154   -6.0194    0.0000 C   0  0
    3.9053   -4.6491    0.0000 C   0  0
    2.4135   -4.4923    0.0000 C   0  0  1  0  0  0
    3.2949   -3.2786    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0  1  0  0  0
    4.2438   -8.6033    0.0000 O   0  0
   -0.5753    2.9306    0.0000 O   0  0
    0.5394    3.9343    0.0000 C   0  0  2  0  0  0
    0.5387    5.4332    0.0000 C   0  0
    1.8378    6.1832    0.0000 C   0  0  1  0  0  0
    3.1368    5.4332    0.0000 C   0  0
    3.1368    3.9332    0.0000 N   0  0
    1.8384    3.1843    0.0000 C   0  0  1  0  0  0
    1.5266    1.7170    0.0000 C   0  0  1  0  0  0
    2.5504    0.6208    0.0000 C   0  0
    1.8378    7.6832    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  6  4  1  6
  6  7  1  0
  7  8  1  0
  9  8  1  6
  9  3  1  0
  9 10  1  0
 10 11  1  1
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 18 19  1  6
 18 20  1  0
 20  2  1  6
 20 10  1  0
 15 21  1  6
  6 22  1  0
 23 22  1  6
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 28 27  1  1
 28 23  1  0
 28 29  1  0
 29  6  1  0
 29 30  1  1
 25 31  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24126

> <plate>
PLATE 009

> <well>
D9

> <supplier_cmpd_name>
Jervine

> <ctcr_id>
11677

> <supplier_cmpd_id>
T3363

> <smiles>
O=C1C2=C(C)[C@]3(CC[C@H]2[C@@H]2CC=C4C[C@H](CC[C@]4(C)[C@@H]12)O)O[C@@H]1C[C@@H](CN[C@H]1[C@H]3C)C

> <pd_targets>
{ERG2,SHH}

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

> <pathway_chembl>
{}

> <pathway_reactome>
{Disease,"Diseases of signal transduction by growth factor receptors and second messengers","Hh mutants abrogate ligand secretion","HHAT G278V doesn't palmitoylate Hh-Np"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{JERVINE,469-59-0,469590,Iervin,11-Ketocyclopamine,11Ketocyclopamine,UNII-19V3ECX465,UNII19V3ECX465,C27H39NO3,"Jerwiny (Polish)",CHEBI:6088,CHEMBL186779,19V3ECX465,NSC23898,MFCD01684066,"HSDB 3502",Je
rwiny,NSC7520,"NSC 7520","EINECS 207-417-9","EINECS 2074179","BRN 0059109",NSC-7520,Veratraman-11-one,Veratraman11one,23,T3363,Jervine}

> <pdid>
PD011937

> <targets>
{Hedgehog,Smoothened,Smo}

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

> <pubchem_cids>
{10098}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 22 25  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3032   -3.7490    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  1
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 18 19  2  0
 19  3  1  0
 19 20  1  0
 20 21  1  0
 18 22  1  0
 22  5  2  0
 22 10  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24127

> <plate>
PLATE 009

> <well>
D10

> <supplier_cmpd_name>
Nuciferine

> <ctcr_id>
8136

> <supplier_cmpd_id>
T3369

> <smiles>
COc1cc2CCN(C)[C@@H]3Cc4ccccc4c(c1OC)c23

> <pd_targets>
{DRD2}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Dopamine receptor"}

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

> <pathway_reactome>
{Disease,"Signal Transduction","Infectious disease","Signaling by GPCR","Leishmania infection","GPCR ligand binding","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","A
nti-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors","ADORA2B mediated anti-inflammatory cytokines production","Dopamine receptors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Nuciferine,475-83-2,475832,Nuciferin,"Sanjoinine E",l-Nuciferine,lNuciferine,(-)-Nucipherine,()Nucipherine,"(R)-1,2-Dimethoxyaporphine","(R)1,2Dimethoxyaporphine",UNII-W26UEB90B7,UNIIW26UEB90B7,(-)-n
uciferine,()nuciferine,"(R)-1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo(de,g)quinoline","(R)1,2dimethoxy6methyl5,6,6a,7tetrahydro4Hdibenzo(de,g)quinoline",W26UEB90B7,"Lotus Leaf Extract",l-5
,l5,T3369,NSC785145}

> <pdid>
PD056568

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

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

> <pubchem_cids>
{10146}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 32 35  0  0  1  0            999 V2000
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -5.1953   -1.5031    0.0000 O   0  0
   -5.1932   -3.0039    0.0000 C   0  0  1  0  0  0
   -6.4896   -3.7585    0.0000 C   0  0  1  0  0  0
   -6.4844   -5.2585    0.0000 C   0  0  2  0  0  0
   -5.1828   -6.0040    0.0000 C   0  0  1  0  0  0
   -3.8863   -5.2495    0.0000 C   0  0  2  0  0  0
   -3.8915   -3.7495    0.0000 O   0  0
   -2.5855   -5.9981    0.0000 C   0  0
   -2.5825   -7.4981    0.0000 O   0  0
   -5.1776   -7.5040    0.0000 O   0  0
   -7.7808   -6.0130    0.0000 O   0  0
   -7.7912   -3.0131    0.0000 O   0  0
   -2.5981    3.0000    0.0000 O   0  0
    6.4971   -0.7566    0.0000 O   0  0
    6.4924   -3.7566    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 11  1  0
 16 17  1  0
 17  7  1  0
 14 18  1  0
 19 18  1  6
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 23 25  1  6
 25 26  1  0
 22 27  1  1
 21 28  1  6
 20 29  1  1
 12 30  1  0
  4 31  1  0
  3 32  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24128

> <plate>
PLATE 009

> <well>
D11

> <supplier_cmpd_name>
Cynaroside

> <ctcr_id>
12877

> <supplier_cmpd_id>
T3376

> <smiles>
C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O

> <pd_targets>
{NA,L3MBTL1,DYRK1A,XDH,TNF,IL2,TDP1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Secreted protein",Hydrolase,Reader,Kinase,Oxidoreductase,"Methyl-lysine/arginine binding protein","Protein Kinase","MBT domain","CMGC protein kinase group","CMGC protei
n kinase DYRK family","CMGC protein kinase Dyrk1 subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","1.-.-.- Oxidoreductases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Dyrk1 subfamil
y"}

> <pathway_reactome>
{"Gene expression (Transcription)","Cell Cycle",Metabolism,"Immune System","DNA Repair","RNA Polymerase II Transcription",Mitotic,"Metabolism of nucleotides","Cytokine Signaling in Immune system","DNA
 Double-Strand Break Repair","Generic Transcription Pathway","Mitotic G1 phase and G1/S transition","Nucleobase catabolism","Signaling by Interleukins","Nonhomologous End-Joining (NHEJ)","Transcriptio
nal Regulation by TP53","G0 and Early G1","Purine catabolism","Interleukin-10 signaling","Transcriptional regulation by RUNX1","Regulation of TP53 Activity","RUNX1 and FOXP3 control the development of
 regulatory T lymphocytes (Tregs)","Regulation of TP53 Activity through Methylation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Cynaroside,Luteoloside,5373-11-5,5373115,"Luteolin 7-glucoside","Luteolin 7glucoside",Luteolin-7-glucoside,Luteolin7glucoside,Cinaroside,Luteolin-7-O-glucoside,Luteolin7Oglucoside,"Luteolin 7-O-gluco
side","Luteolin 7Oglucoside",Glucoluteolin,7-Glucoluteolin,7Glucoluteolin,7-Glucosylluteolin,7Glucosylluteolin,"Luteolin 7-monoglucoside","Luteolin 7monoglucoside","Luteolin 7-O-beta-D-glucoside","Lut
eolin 7ObetaDglucoside",T3376}

> <pdid>
PD056577

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5280637}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 30 34  0  0  1  0            999 V2000
    2.5948   -7.5040    0.0000 C   0  0
    2.5949   -6.0040    0.0000 C   0  0  1  0  0  0
    3.8940   -5.2541    0.0000 C   0  0
    3.8941   -3.7541    0.0000 C   0  0  2  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    1.2960   -3.7540    0.0000 N   0  0
    1.2959   -5.2540    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0  1  0  0  0
    3.8976   -0.7553    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.4133    1.7530    0.0000 C   0  0  2  0  0  0
   -3.9040    1.5956    0.0000 C   0  0
   -4.7857    2.8092    0.0000 C   0  0
   -4.1756    4.1795    0.0000 C   0  0
   -5.0572    5.3930    0.0000 C   0  0
   -4.4471    6.7633    0.0000 C   0  0  2  0  0  0
   -2.9553    6.9201    0.0000 C   0  0
   -2.0736    5.7066    0.0000 C   0  0
   -2.6838    4.3363    0.0000 C   0  0  2  0  0  0
   -1.8032    3.1233    0.0000 C   0  0  1  0  0  0
   -0.3115    2.9665    0.0000 C   0  0
   -1.1920    4.4928    0.0000 C   0  0
   -5.3288    7.9769    0.0000 O   0  0
    2.5981    1.5000    0.0000 C   0  0
    5.1932   -3.0042    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 16 17  1  6
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 24 25  1  0
 25 16  1  0
 25 26  1  1
 26 12  1  0
 24 27  1  1
 21 28  1  1
 11 29  1  0
  4 30  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24129

> <plate>
PLATE 009

> <well>
E2

> <supplier_cmpd_name>
Veratramine

> <ctcr_id>
12288

> <supplier_cmpd_id>
T3364

> <smiles>
C[C@H]1C[C@H]([C@@H](NC1)[C@@H](C)c1c(c2c(cc1)[C@@H]1CC=C3C[C@H](CC[C@@]3([C@H]1C2)C)O)C)O

> <pd_targets>
{BCHE}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{Enzymes,"Acetylcholine turnover"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Phospholipid metabolism","Glycerophospholipid biosynthesis","Synthesis of PC"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{VERATRAMINE,60-70-8,60708,UNII-RK363YG315,UNIIRK363YG315,"(3beta,23beta)-14,15,16,17-Tetradehydroveratraman-3,23-diol","(3beta,23beta)14,15,16,17Tetradehydroveratraman3,23diol",NSC17821,CHEBI:9951,RK
363YG315,"(3beta,23R)-14,15,16,17-tetradehydroveratraman-3,23-diol","(3beta,23R)14,15,16,17tetradehydroveratraman3,23diol",NSC23880,"NSC 17821","NSC 23880","HSDB 3545","BRN 00555",T3364,Veratramine}

> <pdid>
PD011936

> <targets>
{"Sodium Channel"}

> <classes>
{"Membrane transporter/Ion channel"}

> <pubchem_cids>
{6070}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 44 47  0  0  1  0            999 V2000
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.6003    1.4978    0.0000 O   0  0
    3.8990    0.7455    0.0000 C   0  0
    3.8964   -0.7545    0.0000 O   0  0
    5.2003    1.4932    0.0000 C   0  0
    6.4990    0.7410    0.0000 C   0  0
    7.8003    1.4887    0.0000 C   0  0
    9.0994    0.7388    0.0000 C   0  0
   10.3984    1.4888    0.0000 C   0  0
   11.6975    0.7387    0.0000 O   0  0
   10.3985    2.9888    0.0000 C   0  0
   11.6975    3.7387    0.0000 O   0  0
    9.0994    3.7388    0.0000 C   0  0
    7.8004    2.9888    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -5.2003   -1.4932    0.0000 C   0  0
   -6.4990   -0.7410    0.0000 C   0  0
   -7.8007   -1.4864    0.0000 C   0  0
   -9.0971   -0.7319    0.0000 C   0  0
   -9.0919    0.7681    0.0000 C   0  0
   -7.7903    1.5136    0.0000 C   0  0
   -6.4939    0.7591    0.0000 C   0  0
   -7.7851    3.0136    0.0000 O   0  0
  -10.3884    1.5225    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3032    3.7490    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    1.2935   -3.7495    0.0000 O   0  0
    1.2883   -5.2495    0.0000 C   0  0  2  0  0  0
    2.5847   -6.0040    0.0000 C   0  0  2  0  0  0
    2.5796   -7.5040    0.0000 O   0  0
    3.8864   -5.2585    0.0000 C   0  0  1  0  0  0
    5.1828   -6.0130    0.0000 O   0  0
    3.8915   -3.7585    0.0000 C   0  0  1  0  0  0
    5.1932   -3.0130    0.0000 O   0  0
   -0.0133   -5.9950    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  1
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16  9  1  0
  3 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 27 29  1  0
 26 30  1  0
 19 31  1  0
 31  2  1  0
 31 32  1  1
 17 33  1  6
 33 34  1  0
 35  1  1  1
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  1
 38 40  1  0
 40 41  1  6
 40 42  1  0
 42 35  1  0
 42 43  1  6
 37 44  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24130

> <plate>
PLATE 009

> <well>
E3

> <supplier_cmpd_name>
Verbascoside

> <ctcr_id>
11602

> <supplier_cmpd_id>
T3375

> <smiles>
O([C@H]1[C@H](OC(=O)/C=C/c2cc(O)c(O)cc2)[C@H](O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]1O)CO)[C@@H]1O[C@H]([C@H](O)[C@@H](O)[C@H]1O)C

> <pd_targets>
{PRKCA,PRKCB,PRKCD,PRKCE,PRKCG,PRKCH,PRKCQ,PRKCZ,L3MBTL1,REP,PTGS2,POL}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Kinase,Reader,Transferase,Oxidoreductase,Hydrolase,"Protein Kinase","Methyl-lysine/arginine binding protein","AGC protein kinase group","MBT domain","AGC protein kinase 
PKC family","AGC protein kinase PKC alpha subfamily"}

> <pathway_chembl>
{"Other protein targets",Enzymes,"Anti-infective targets","Eicosanoid turnover","Kinases (EC 2.7.x.x)","Viral protein targets",Cyclooxygenase,"AGC: Containing PKA",PKG,"PKC families","Coronavirus (CoV
) proteins","Protein kinase C (PKC) family","Delta subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)",Disease,Metabolism,"Signal Transduction","RNA Polymerase II Transcription","Infectious disease","Metabolism of lipids","Signaling by GPCR","Generic Transcription Pat
hway","SARS-CoV Infections","Biosynthesis of specialized proresolving mediators (SPMs)","GPCR downstream signalling","Transcriptional Regulation by TP53","SARS-CoV-2 Infection","Biosynthesis of DPA-de
rived SPMs","G alpha (i) signalling events","Regulation of TP53 Activity","SARS-CoV-2 Genome Replication and Transcription","Biosynthesis of DPAn-3 SPMs","Visual phototransduction","Regulation of TP53
 Activity through Methylation","Replication of the SARS-CoV-2 genome","The phototransduction cascade",Inactivation,"recovery and regulation of the phototransduction cascade"}

> <broad_targets>
{}

> <broad_moa>
{"NFkB pathway inhibitor","PKC inhibitor"}

> <synonyms>
{Acteoside,Verbascoside,61276-17-3,61276173,Kusaginin,Verbacoside,"TJC 160",UNII-3TGX09BD5B,UNII3TGX09BD5B,acetoside,"NSC 603831",3TGX09BD5B,Verbacoside;,Acteoside;,MFCD00221751,MLS002473233,SCHEMBL65
7970,CHEBI:9953,CHEMBL231853,CHEMBL444478,cid_5281800,cid5281800,cid-5281800,"cid 5281800",T3375}

> <pdid>
PD012066

> <targets>
{"Immunology & Inflammation related",p53,PARP1,PKC,Apoptosis,Bacterial,HSV}

> <classes>
{Chromatin/Epigenetic,Apoptosis,Cytoskeletal Signaling,DNA Damage/DNA Repair,Anti-infection,Epigenetics,TGF-beta/Smad}

> <pubchem_cids>
{5281800}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 66 73  0  0  1  0            999 V2000
   -3.2220    0.7964    0.0000 C   0  0  2  0  0  0
   -2.0273    0.0905    0.0000 C   0  0  1  0  0  0
   -2.0273   -1.2490    0.0000 C   0  0
   -3.2220   -1.9187    0.0000 C   0  0
   -4.3986   -1.2490    0.0000 C   0  0  2  0  0  0
   -5.5751   -1.9187    0.0000 C   0  0  1  0  0  0
   -6.7517   -1.2490    0.0000 C   0  0
   -6.7517    0.0905    0.0000 C   0  0
   -5.5751    0.7964    0.0000 C   0  0
   -4.3986    0.0905    0.0000 C   0  0  1  0  0  0
   -4.3986    1.5905    0.0000 C   0  0
   -7.0386   -2.1390    0.0000 C   0  0
   -7.9437   -0.9428    0.0000 O   0  0
   -7.6228   -3.5215    0.0000 O   0  0
   -9.1120   -3.7077    0.0000 C   0  0  1  0  0  0
   -9.6979   -5.0886    0.0000 C   0  0  1  0  0  0
  -11.1867   -5.2718    0.0000 C   0  0  2  0  0  0
  -12.0897   -4.0740    0.0000 C   0  0  1  0  0  0
  -11.5039   -2.6931    0.0000 C   0  0  2  0  0  0
  -10.0151   -2.5100    0.0000 O   0  0
  -12.4099   -1.4966    0.0000 C   0  0
  -13.8984   -1.6819    0.0000 O   0  0
  -13.5785   -4.2572    0.0000 O   0  0
  -11.7725   -6.6527    0.0000 O   0  0
   -8.7949   -6.2864    0.0000 O   0  0
   -4.2577   -2.6360    0.0000 C   0  0
    0.0000   -0.9956    0.0000 C   0  0
    1.0137    1.0137    0.0000 C   0  0
    2.4564    1.4243    0.0000 C   0  0
   -0.8507    2.1540    0.0000 C   0  0  1  0  0  0
   -2.0273    2.8238    0.0000 C   0  0
   -3.2220    2.1540    0.0000 C   0  0
   -0.8507    0.7964    0.0000 C   0  0
    0.6009    1.7055    0.0000 O   0  0
    1.6995    2.7280    0.0000 C   0  0  1  0  0  0
    3.1338    2.2883    0.0000 C   0  0  1  0  0  0
    4.2317    3.3104    0.0000 C   0  0  2  0  0  0
    3.8954    4.7722    0.0000 C   0  0  1  0  0  0
    2.4613    5.2120    0.0000 C   0  0  2  0  0  0
    1.3635    4.1899    0.0000 O   0  0
    2.1279    6.6753    0.0000 C   0  0
    3.2272    7.6958    0.0000 O   0  0
    4.6273    5.4536    0.0000 O   0  0
    5.6656    2.8675    0.0000 O   0  0
    6.0000    1.4044    0.0000 C   0  0  1  0  0  0
    7.4326    0.9596    0.0000 C   0  0  1  0  0  0
    7.7637   -0.5034    0.0000 C   0  0  2  0  0  0
    6.6623   -1.5217    0.0000 C   0  0  1  0  0  0
    5.2298   -1.0770    0.0000 C   0  0  2  0  0  0
    4.8986    0.3860    0.0000 O   0  0
    4.1298   -2.0981    0.0000 C   0  0
    4.4631   -3.5607    0.0000 O   0  0
    6.9935   -2.9847    0.0000 O   0  0
    9.1963   -0.9481    0.0000 O   0  0
    8.5325    1.9807    0.0000 O   0  0
    8.1991    3.4440    0.0000 C   0  0  1  0  0  0
    9.2970    4.4661    0.0000 C   0  0  1  0  0  0
    8.9608    5.9280    0.0000 C   0  0  1  0  0  0
    7.5267    6.3678    0.0000 C   0  0  2  0  0  0
    6.4288    5.3457    0.0000 C   0  0  1  0  0  0
    6.7650    3.8839    0.0000 O   0  0
    5.4728    5.6389    0.0000 C   0  0
    7.1905    7.8296    0.0000 O   0  0
   10.0587    6.9500    0.0000 O   0  0
   10.7311    4.0264    0.0000 O   0  0
    3.4701    0.8265    0.0000 O   0  0
  1  2  1  0
  2  3  1  1
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  1  1  0
 10  5  1  0
 10 11  1  6
  6 12  1  0
 12 13  2  0
 12 14  1  0
 15 14  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 19 21  1  1
 21 22  1  0
 18 23  1  6
 17 24  1  1
 16 25  1  6
  6 26  1  1
  2 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
  1 32  1  6
 30 33  1  0
 33  2  1  0
 30 34  1  1
 35 34  1  6
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 35  1  0
 39 41  1  6
 41 42  1  0
 38 43  1  1
 37 44  1  6
 45 44  1  1
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 45  1  0
 49 51  1  1
 51 52  1  0
 48 53  1  6
 47 54  1  1
 46 55  1  6
 56 55  1  6
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 56  1  0
 60 62  1  1
 59 63  1  6
 58 64  1  1
 57 65  1  1
 36 66  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24131

> <plate>
PLATE 009

> <well>
E4

> <supplier_cmpd_name>
Rebaudioside C

> <ctcr_id>
13726

> <supplier_cmpd_id>
T3365

> <smiles>
[C@@H]12[C@@]3(CC[C@@H]4[C@@](CCC[C@@]14C)(C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)CC(=C)[C@@](CC2)(C3)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MFCD30188121,s4742,ZINC263583855,CCG-270590,CCG270590,T3365,"Rebaudioside C"}

> <pdid>
PD078325

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{90474281}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 21 24  0  0  0  0            999 V2000
    3.1882    2.6402    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  2  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12  5  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 11  1  0
 21 15  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24132

> <plate>
PLATE 009

> <well>
E5

> <supplier_cmpd_name>
Dihydrotanshinone I

> <ctcr_id>
3308

> <supplier_cmpd_id>
T3374

> <smiles>
CC1COC2=C1C(=O)C(=O)c3c2ccc4c(C)cccc34

> <pd_targets>
{LMNA,HSD17B10,ALDH1A1,KMT2A,MEN1,HPGD,TP53,MAPT,MAPK1,BLM,ALD,KDM4E,IDO1,PTPN11,THRB,CYP3A4,RECQL,FTL,PTPN6,ELAVL1,ACHE,PROTEASE,CES2,AKR1B1,CES1,EPAS1,HIF1A}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,"Epigenetic regulator","Transcription factor","Other cytosolic protein","Unclassified protein",Oxidoreductase,Reader,Kinase,Eraser,Protease,Phosphatase,"Nuclear recepto
r","Cytochrome P450",Hydrolase,Bromodomain,"Protein Kinase","Lysine demethylase","Cysteine protease","Protein Phosphatase","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","CMGC prote
in kinase group","Jumonji domain-containing","Cysteine protease CA clan","Tyrosine protein phosphatase","Nuclear hormone receptor subfamily 1 group A","Cytochrome P450 family 3A","Cysteine protease PA
C clan","CMGC protein kinase MAPK family","Cysteine protease C1A family","Nuclear hormone receptor subfamily 1 group A member 2","Cytochrome P450 3A4","Cysteine protease C3A subfamily","CMGC protein k
inase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","Eicosanoid turnover","Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","1.13.11.- Dioxygenases","Nuclear hormone receptors","Cytochrome P450","Anti-infec
tive targets","Acetylcholine turnover","1.-.-.- Oxidoreductases",Hydrolases,"Prostaglandin synthases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","1.14.11.- Histone demethylases","1A. Thyroid horm
one receptors","CYP3 family","Viral protein targets","Mitogen-activated protein kinases (MAP kinases)","Coronavirus (CoV) proteins","ERK subfamily"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,"Neuronal System","Immune System","DNA Repair","Metabolism of proteins","Vesicle-mediated transport",Disease,"Metabolism of RNA",Mitotic,"Metabolism of amino acids and derivat
ives","Biological oxidations","Metabolism of lipids","Cell Cycle Checkpoints","Transmission across Chemical Synapses","Innate Immune System","DNA Double-Strand Break Repair","Post-translational protei
n modification","Membrane Trafficking","Cytokine Signaling in Immune system","Infectious disease","Processing of Capped Intron-Containing Pre-mRNA","M Phase","Branched-chain amino acid catabolism","Ph
ase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","G1/S DNA Damage Checkpoints","Neurotransmitter receptors and postsynaptic signal transmission","Tol
l-like Receptor Cascades","Homology Directed Repair","Tryptophan catabolism",SUMOylation,"trans-Golgi Network Vesicle Budding","Interferon Signaling","SARS-CoV Infections","mRNA Splicing","Phospholipi
d metabolism","Metabolism of steroids","Mitotic Metaphase and Anaphase","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","p53-Dependent G1/S DNA damage checkpoint","Activation of NMDA receptors 
and postsynaptic events","Toll Like Receptor 5 (TLR5) Cascade","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Toll Like Receptor 4 (TLR4) Cascade","SUMO E3 ligases SUMO
ylate target proteins","Golgi Associated Vesicle Biogenesis","Interferon alpha/beta signaling","SARS-CoV-1 Infection","mRNA Splicing - Major Pathway","Glycerophospholipid biosynthesis","Metabolism of 
steroid hormones","Mitotic Anaphase","Biosynthesis of D-series resolvins","p53-Dependent G1 DNA Damage Response","Post NMDA receptor activation events","MyD88 cascade initiated on plasma membrane","HD
R through Homologous Recombination (HRR)","MyD88-independent TLR4 cascade","SUMOylation of intracellular receptors","Biosynthesis of maresins","Regulation of IFNA signaling","SARS-CoV-1 Genome Replica
tion and Transcription","Synthesis of PC","Pregnenolone biosynthesis","Nuclear Envelope (NE) Reassembly","Stabilization of p53","Activation of AMPK downstream of NMDARs","MAP kinase activation","Homol
ogous DNA Pairing and Strand Exchange","TRIF(TICAM1)-mediated TLR4 signaling","Biosynthesis of maresin-like SPMs","Replication of the SARS-CoV-1 genome","Initiation of Nuclear Envelope (NE) Reformatio
n","Autodegradation of the E3 ubiquitin ligase COP1","MAPK targets/ Nuclear events mediated by MAP kinases","Presynaptic phase of homologous DNA pairing and strand exchange","Activation of IRF3/IRF7 m
ediated by TBK1/IKK epsilon","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{87205-99-0,87205990,DIHYDROTANSHINONE,CHEMBL1358724,"1,6-dimethyl-1,2-dihydronaphtho(1,2-g)(1)benzofuran-10,11-dione","1,6dimethyl1,2dihydronaphtho(1,2g)(1)benzofuran10,11dione","(-)-Dihydrotanshinon
e I","()Dihydrotanshinone I",BSPBio_002470,BSPBio002470,BSPBio-002470,"BSPBio 002470",SPECTRUM1505825,SCHEMBL5940466,BDBM50391428,AKOS015903073,CCG-214,CCG214,T3374,1505825,"DIHYDROTANSHINONE I","Dihy
drotanshinone I"}

> <pdid>
PD000708

> <targets>
{SARS-CoV}

> <classes>
{Anti-infection}

> <pubchem_cids>
{5316743}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 44 44  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
   -1.3164   -2.2191    0.0000 C   0  0
    1.3163   -2.2193    0.0000 O   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0  1  0  0  0
   -0.0128    6.0039    0.0000 N   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0  1  0  0  0
   -5.2089    5.9859    0.0000 N   0  0
   -3.9021    3.7404    0.0000 C   0  0  2  0  0  0
   -5.2008    2.9882    0.0000 O   0  0
   -6.5021    3.7359    0.0000 C   0  0  1  0  0  0
   -6.5021    5.2360    0.0000 O   0  0
   -7.8012    5.9860    0.0000 C   0  0  2  0  0  0
   -7.7981    7.4868    0.0000 C   0  0
   -9.0959    8.2391    0.0000 C   0  0
   -6.4980    8.2350    0.0000 O   0  0
   -9.1002    5.2360    0.0000 C   0  0  1  0  0  0
  -10.3993    5.9860    0.0000 O   0  0
   -9.1002    3.7360    0.0000 C   0  0  2  0  0  0
  -10.3992    2.9860    0.0000 O   0  0
   -7.8012    2.9860    0.0000 C   0  0  1  0  0  0
   -7.8012    1.4860    0.0000 N   0  0
   -2.6005    2.9949    0.0000 C   0  0  1  0  0  0
   -2.5953    1.4949    0.0000 O   0  0
    7.6990    4.5147    0.0000 O   0  0
    7.6990    3.0147    0.0000 S   0  0
    7.6990    1.5147    0.0000 O   0  0
    6.3997    2.2651    0.0000 O   0  0
    8.9983    2.2651    0.0000 O   0  0
   12.7990    4.5147    0.0000 O   0  0
   12.7990    3.0147    0.0000 S   0  0
   12.7990    1.5147    0.0000 O   0  0
   11.4997    2.2651    0.0000 O   0  0
   14.0983    2.2651    0.0000 O   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  3  1  0
  9 10  1  6
  9 11  1  0
  6 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  1
 21 20  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  1
 24 25  1  0
 24 26  1  0
 23 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  1  1
 29 31  1  0
 31 21  1  0
 31 32  1  6
 19 33  1  0
 33 13  1  0
 33 34  1  6
 35 36  1  0
 36 37  1  0
 36 38  2  0
 36 39  2  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 41 44  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24133

> <plate>
PLATE 009

> <well>
E6

> <supplier_cmpd_name>
Geneticin sulfate

> <ctcr_id>
2624

> <supplier_cmpd_id>
T6512

> <smiles>
CN[C@@H]1[C@@H](O)C(OC[C@]1(C)O)OC2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](C(C)O)[C@@H](O)[C@H](O)[C@H]3N)[C@H]2O.O[S](O)(=O)=O.O[S](O)(=O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SPECTRUM1505302,CCG-38345,CCG38345,SR-05000002776,SR05000002776,SR-05000002776-1,SR050000027761,T6512,1505302,"Geneticin sulfate",GENETICIN}

> <pdid>
PD000956

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{16667731}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 23 26  0  0  1  0            999 V2000
   -1.6132    0.8623    0.0000 C   0  0
   -0.8507    2.1540    0.0000 C   0  0  2  0  0  0
   -2.0273    2.8238    0.0000 C   0  0
   -3.2220    2.1540    0.0000 C   0  0
   -3.2220    0.7964    0.0000 C   0  0
   -4.3986    0.0905    0.0000 C   0  0  2  0  0  0
   -5.5751    0.7964    0.0000 C   0  0
   -6.7517    0.0905    0.0000 C   0  0
   -6.7517   -1.2490    0.0000 C   0  0
   -5.5751   -1.9187    0.0000 C   0  0  1  0  0  0
   -4.3986   -1.2490    0.0000 C   0  0  1  0  0  0
   -3.2220   -1.9187    0.0000 C   0  0
   -2.0273   -1.2490    0.0000 C   0  0
   -2.0273    0.0905    0.0000 C   0  0  2  0  0  0
   -0.8507    0.7964    0.0000 C   0  0
    0.0000   -0.9956    0.0000 C   0  0
    1.0137    1.0137    0.0000 C   0  0
    2.4564    1.4243    0.0000 O   0  0
   -4.2577   -2.6360    0.0000 C   0  0
   -6.8751   -2.6263    0.0000 C   0  0
   -8.1744   -1.8768    0.0000 O   0  0
   -6.8749   -4.1263    0.0000 O   0  0
   -4.3986    1.5905    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
 11 12  1  6
 12 13  1  0
 14 13  1  1
 14  5  1  0
 14 15  1  0
 15  2  1  0
 14 16  1  0
 16 17  1  0
 17  2  1  0
 17 18  2  0
 10 19  1  1
 10 20  1  0
 20 21  2  0
 20 22  1  0
  6 23  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24134

> <plate>
PLATE 009

> <well>
E7

> <supplier_cmpd_name>
Isosteviol

> <ctcr_id>
11760

> <supplier_cmpd_id>
T3332

> <smiles>
C[C@]12CCC3[C@@]4(CCC[C@@]([C@H]4CC[C@@]3(C1)CC2=O)(C)C(=O)O)C

> <pd_targets>
{F10}

> <pathway_gtopdb>
{Enzyme,Protease,"Serine protease","Serine protease PA clan","Serine protease S1A subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","PA: Serine (S) Peptidases","S1: Chymotrypsin"}

> <pathway_reactome>
{Disease,"Diseases of hemostasis","Defects of contact activation system (CAS) and kallikrein/kinin system (KKS)","Defective factor IX causes hemophilia B","Defective F9 variant does not activate FX"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{27975-19-5,27975195,AKOS001580912,975I195,Q-100355,Q100355,T3332,Isosteviol}

> <pdid>
PD011931

> <targets>
{COX-2,IL-6,NF-¦ÊB,Potassium Channel,TNF-¦Á,Reactive Oxygen Species,Topoisomerase}

> <classes>
{Immunology/Inflammation,Apoptosis,Membrane transporter/Ion channel,NF-¦ªb,Neuroscience,Cell Cycle/DNA Damage,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{20975216}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2990   -3.7500    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -3.8978   -3.7504    0.0000 C   0  0
   -3.9002   -5.2505    0.0000 C   0  0
   -5.2005   -5.9984    0.0000 C   0  0
   -6.4983   -5.2463    0.0000 C   0  0
   -6.4959   -3.7463    0.0000 C   0  0
   -5.1957   -2.9984    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13  7  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24135

> <plate>
PLATE 009

> <well>
E8

> <supplier_cmpd_name>
5-methoxyflavone

> <ctcr_id>
12011

> <supplier_cmpd_id>
T3343

> <smiles>
COc1cccc2c1c(=O)cc(o2)c1ccccc1

> <pd_targets>
{KDM4E,RORC,ALDH1A1,TP53,MAPT,HPGD,CYP3A4,HSD17B10,AR}

> <pathway_gtopdb>
{"Epigenetic regulator","Transcription factor",Enzyme,"Other cytosolic protein",Eraser,"Nuclear receptor",Oxidoreductase,"Cytochrome P450","Lysine demethylase","Nuclear hormone receptor subfamily 1","
Cytochrome P450 family 3","Nuclear hormone receptor subfamily 3","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","Nuclear hormone receptor subfam
ily 3 group C","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 3 group C member 4"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","Nuclear hormone receptors","Eicosanoid turnover","Cytochrome P450","1.14.11.- Histone demethylases","1F. Retinoic acid-related orphans","Prostaglandin
 synthases","CYP3 family","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"Cell Cycle","Neuronal System","RNA Polymerase II Transcription","Biological oxidations","Cell Cycle Checkpoints","Transmission across Chemical Synapses",
"Metabolism of lipids","Metabolism of amino acids and derivatives","Generic Transcription Pathway","Phase I - Functionalization of compounds","G1/S DNA Damage Checkpoints","Neurotransmitter receptors 
and postsynaptic signal transmission","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain amino acid catabolism","Transcriptional regulation by RUNX3","Ethanol oxidation","p53-
Dependent G1/S DNA damage checkpoint","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DHA-derived SPMs","Transcriptional regulation by RUNX2","RUNX3 Regulates Immune Response a
nd Cell Migration","p53-Dependent G1 DNA Damage Response","Post NMDA receptor activation events","Biosynthesis of D-series resolvins","Biosynthesis of maresins","RUNX2 regulates bone development","Sta
bilization of p53","Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-like SPMs","RUNX2 regulates osteoblast differentiation","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{METHOXYFLAVON,5-Methoxyflavone,5Methoxyflavone,42079-78-7,42079787,5-methoxy-2-phenylchromen-4-one,5methoxy2phenylchromen4one,5-methoxy-2-phenyl-4h-chromen-4-one,5methoxy2phenyl4hchromen4one,MFCD0001
6942,CHEMBL16685,ST069360,5-Methoxy-2-phenyl-4-benzopyrone,5Methoxy2phenyl4benzopyrone,"4H-1-Benzopyran-4-one, 5-methoxy-2-phenyl-","4H1Benzopyran4one, 5methoxy2phenyl",5-Methoxy-2-phenyl-chromen-4-o,
5Methoxy2phenylchromen4o,T3343,5-methoxyflavone}

> <pdid>
PD056554

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

> <classes>
{"DNA Damage/DNA Repair"}

> <pubchem_cids>
{94525}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  5  3  0  0  0  0            999 V2000
    5.1000    1.1254    0.0000 Ca  0  2
    0.0007    0.0004    0.0000 O   0  5
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 O   0  5
    2.5993    0.0004    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
M  CHG  3   1   2   2  -1   4  -1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24136

> <plate>
PLATE 009

> <well>
E9

> <supplier_cmpd_name>
Calcium carbonate

> <ctcr_id>
11761

> <supplier_cmpd_id>
T3249

> <smiles>
[Ca++].[O-]C([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Aragonite,"CALCIUM CARBONATE",471-34-1,471341,Calcite,Chalk,"Carbonic acid calcium salt (1:1)","Calcium carbonate (1:1)","Calofort U","Precipitated calcium carbonate",calciumcarbonate,1317-65-3,13176
53,CaCO3,Calciumcarbonat,Kalziumkarbonat,"Calcite (",T3249,"Calcium carbonate"}

> <pdid>
PD160487

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{10112}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 15 15  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3032   -3.7490    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8983   -0.7459    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2494    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  1  0
  5 13  1  0
 13 14  1  0
 14 15  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24137

> <plate>
PLATE 009

> <well>
E10

> <supplier_cmpd_name>
Elemicin

> <ctcr_id>
12041

> <supplier_cmpd_id>
T3341

> <smiles>
COc1cc(cc(c1OC)OC)CC=C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Elemicin,487-11-6,487116,"5-Allyl-1,2,3-trimethoxybenzene","5Allyl1,2,3trimethoxybenzene",Elemicine,"3,4,5-Trimethoxyallylbenzene","3,4,5Trimethoxyallylbenzene","Benzene, 1,2,3-trimethoxy-5-(2-propen
yl)-","Benzene, 1,2,3trimethoxy5(2propenyl)","1,2,3-trimethoxy-5-prop-2-enylbenzene","1,2,3trimethoxy5prop2enylbenzene",UNII-HSZ191AKAN,UNIIHSZ191AKAN,"BENZENE, 5-ALLYL-1,2,3-TRIMETHOXY-","BENZENE, 5A
LLYL1,2,3TRIMETHOXY",3-(3,3(3,4,5-Trimet,5Trimet,T3341}

> <pdid>
PD056551

> <targets>
{5-HT2A,Influenza Virus,Stearoyl-CoA Desaturase (SCD)}

> <classes>
{GPCR/G Protein,Neuroscience,Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{10248}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 26 27  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8912   -5.2578    0.0000 C   0  0
   -5.1876   -6.0124    0.0000 C   0  0
   -5.1824   -7.5124    0.0000 C   0  0
   -3.8808   -8.2579    0.0000 C   0  0
   -2.5843   -7.5034    0.0000 C   0  0
   -2.5895   -6.0034    0.0000 C   0  0
   -3.8756   -9.7579    0.0000 O   0  0
   -2.5973    1.5031    0.0000 O   0  0
   -2.5951    3.0031    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    5.1937   -3.0093    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
  9 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
  8 23  1  0
 23 24  1  0
  6 25  1  0
  2 26  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24138

> <plate>
PLATE 009

> <well>
E11

> <supplier_cmpd_name>
Xanthohumol

> <ctcr_id>
11762

> <supplier_cmpd_id>
T3342

> <smiles>
CC(=CCc1c(cc(c(c1O)C(=O)/C=C/c1ccc(cc1)O)OC)O)C

> <pd_targets>
{PDPK1,ALOX5}

> <pathway_gtopdb>
{Enzyme,Kinase,Oxidoreductase,"Protein Kinase","AGC protein kinase group","AGC protein kinase PDK1 subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Eicosanoid turnover","AGC: Containing PKA",PKG,"PKC families",Lipoxygenases,"PDK1 family"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"RNA Polymerase II Transcription","Metabolism of lipids","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","Tran
scriptional Regulation by TP53","Biosynthesis of DPA-derived SPMs","Regulation of TP53 Activity","Biosynthesis of DPAn-3 SPMs","Regulation of TP53 Expression and Degradation","Biosynthesis of DPAn-3-d
erived 13-series resolvins","Regulation of TP53 Degradation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Xanthohumol,6754-58-1,6754581,569-83-5,569835,UNII-T4467YT1NT,UNIIT4467YT1NT,T4467YT1NT,CHEBI:66331,"2',4,4'-trihydroxy-6'-methoxy-3'-prenylchalcone","2',4,4'trihydroxy6'methoxy3'prenylchalcone",XANT
HOHUMO,"2',4,4'-Trihydroxy-3'-prenyl-6'-methoxychalcone","2',4,4'Trihydroxy3'prenyl6'methoxychalcone",SCHEMBL143683,CHEMBL253896,MEGxp0_000104,MEGxp0000104,MEGxp0-000104,"MEGxp0 000104",ACon1_001634,A
Con1001634,ACon1-001634,"ACon1 001634",CHEBI:94,T3342}

> <pdid>
PD018575

> <targets>
{COX,Acyltransferase,Apoptosis,CMV,HSV,Influenza Virus}

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

> <pubchem_cids>
{639665}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 23 22  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0031    0.0000 O   0  0
    3.8976    0.7554    0.0000 O   0  5
   15.3952    0.0016    0.0000 Zn  0  2
   10.2960   -0.7500    0.0000 C   0  0
   10.2960    0.7500    0.0000 C   0  0
    8.9970    1.5000    0.0000 N   0  0
    7.6979    0.7500    0.0000 C   0  0
    6.3989    1.5000    0.0000 O   0  0
    7.6979   -0.7500    0.0000 N   0  0
    8.9970   -1.5000    0.0000 C   0  0
    8.9970   -3.0000    0.0000 O   0  0
   11.5942    1.5031    0.0000 C   0  0
   11.5921    3.0031    0.0000 O   0  0
   12.8946    0.7554    0.0000 O   0  5
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  1  1  0
  7  8  2  0
  2  9  1  0
  9 10  2  0
  9 11  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 13  1  0
 19 20  2  0
 14 21  1  0
 21 22  2  0
 21 23  1  0
M  CHG  3  11  -1  12   2  23  -1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24139

> <plate>
PLATE 009

> <well>
F2

> <supplier_cmpd_name>
Zinc Orotate

> <ctcr_id>
13727

> <supplier_cmpd_id>
T3271

> <smiles>
c1c([nH]c(=O)[nH]c1=O)C(=O)[O-].[Zn+2].c1c([nH]c(=O)[nH]c1=O)C(=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Zinc orotate",68399-76-8,68399768,UNII-Z722242H10,UNIIZ722242H10,"4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-2,6-dioxo-, zinc salt (2:1)","4Pyrimidinecarboxylic acid, 1,2,3,6tetrahydro2,6dioxo,
 zinc salt (2:1)",60388-02-5,60388025,"Orotic acid zinc salt dihydrate","Zinc 1,2,3,6-tetrahydro-2,6-dioxopyrimidine-4-carboxylate (1:2)","Zinc 1,2,3,6tetrahydro2,6dioxopyrimidine4carboxylate (1:2)",Z
722242H1,T3271,"Zinc Orotate"}

> <pdid>
PD051250

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{108934}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 54 60  0  0  1  0            999 V2000
    6.4972   -0.7364    0.0000 C   0  0  1  0  0  0
    6.4920    0.7636    0.0000 C   0  0  1  0  0  0
    5.1903    1.5091    0.0000 C   0  0  2  0  0  0
    3.8939    0.7546    0.0000 C   0  0  1  0  0  0
    3.8990   -0.7455    0.0000 C   0  0  1  0  0  0
    5.2007   -1.4909    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    2.6015   -2.9986    0.0000 C   0  0  1  0  0  0
    3.9027   -3.7449    0.0000 C   0  0
    3.9070   -5.2449    0.0000 C   0  0
    2.6101   -5.9986    0.0000 C   0  0  1  0  0  0
    1.3089   -5.2523    0.0000 C   0  0  2  0  0  0
    1.3046   -3.7523    0.0000 C   0  0
    0.0259   -4.5364    0.0000 C   0  0
    1.3356   -2.2526    0.0000 C   0  0
    0.0120   -6.0060    0.0000 C   0  0
    0.0163   -7.5060    0.0000 C   0  0
    1.3175   -8.2523    0.0000 C   0  0  1  0  0  0
    1.3217   -9.7523    0.0000 C   0  0  2  0  0  0
    0.0248  -10.5060    0.0000 C   0  0
    0.0291  -12.0060    0.0000 C   0  0
    1.3303  -12.7522    0.0000 C   0  0  1  0  0  0
    1.3346  -14.2522    0.0000 C   0  0
    2.6357  -14.9985    0.0000 C   0  0
    3.9326  -14.2448    0.0000 C   0  0
    3.9283  -12.7448    0.0000 C   0  0
    2.6272  -11.9985    0.0000 C   0  0  1  0  0  0
    2.6229  -10.4985    0.0000 C   0  0
    3.9198   -9.7449    0.0000 C   0  0
    3.9155   -8.2449    0.0000 C   0  0
    2.6144   -7.4986    0.0000 C   0  0  2  0  0  0
    3.9015  -15.7445    0.0000 C   0  0
    5.2115  -13.4609    0.0000 C   0  0
    2.6322  -13.4989    0.0000 C   0  0
    3.4971  -12.9970    0.0000 O   0  0
    2.6347  -14.4989    0.0000 O   0  0
    0.4543   -9.2547    0.0000 C   0  0
    0.4529   -8.7547    0.0000 C   0  0
    3.9112   -6.7449    0.0000 C   0  0
    2.5923    1.5001    0.0000 O   0  0
    5.1882    3.0099    0.0000 O   0  0
    6.4865    3.7630    0.0000 C   0  0  2  0  0  0
    6.4865    5.2630    0.0000 C   0  0  2  0  0  0
    7.7856    6.0130    0.0000 C   0  0  1  0  0  0
    9.0846    5.2630    0.0000 C   0  0  2  0  0  0
    9.0846    3.7630    0.0000 C   0  0
    7.7856    3.0130    0.0000 O   0  0
   10.3837    6.0130    0.0000 O   0  0
    7.7856    7.5130    0.0000 O   0  0
    5.1875    6.0130    0.0000 O   0  0
    7.7884    1.5181    0.0000 O   0  0
    7.8010   -1.4797    0.0000 C   0  0
    9.0964   -0.7233    0.0000 O   0  0
    7.8088   -2.9796    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  1
  8  7  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 13 14  1  0
 13 15  1  0
 12 16  1  1
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 27 26  1  6
 27 22  1  0
 27 28  1  0
 28 19  1  0
 28 29  2  3
 29 30  1  0
 31 30  1  1
 31 11  1  0
 31 18  1  0
 25 32  1  0
 25 33  1  0
 22 34  1  1
 34 35  2  0
 34 36  1  0
 19 37  1  6
 18 38  1  1
 11 39  1  1
  4 40  1  1
  3 41  1  6
 42 41  1  6
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 42  1  0
 45 48  1  1
 44 49  1  6
 43 50  1  1
  2 51  1  1
  1 52  1  6
 52 53  2  0
 52 54  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24140

> <plate>
PLATE 009

> <well>
F3

> <supplier_cmpd_name>
Momordin Ic

> <ctcr_id>
11874

> <supplier_cmpd_id>
T3410

> <smiles>
[C@@H]1([C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@]1([C@@]3(CC[C@]4(CCC(C[C@H]4C3=CC[C@H]21)(C)C)C(=O)O)C)C)C)O)O[C@@H]1[C@H]([C@@H]([C@H](CO1)O)O)O)O)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{T3410,"Momordin Ic"}

> <pdid>
PD056616

> <targets>
{MAPK,PI3K}

> <classes>
{MAPK,"PI3K/Akt/mTOR signaling"}

> <pubchem_cids>
{132399071}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 40 41  0  0  1  0            999 V2000
    2.8240    4.8530    0.0000 C   0  0
    4.1217    4.1006    0.0000 O   0  0
    4.1200    2.6000    0.0000 C   0  0  2  0  0  0
    2.8100    1.8400    0.0000 C   0  0
    1.5100    2.6000    0.0000 C   0  0  2  0  0  0
    1.5125    4.1000    0.0000 C   0  0
    0.2000    1.8400    0.0000 C   0  0
   -1.0900    2.6000    0.0000 C   0  0
   -1.0900    4.1100    0.0000 C   0  0
    0.2067    4.8655    0.0000 O   0  0
    0.2017    6.3655    0.0000 C   0  0
   -2.4000    4.8600    0.0000 C   0  0
   -2.4025    6.3600    0.0000 O   0  0
   -3.7000    4.1100    0.0000 C   0  0
   -3.7000    2.6000    0.0000 C   0  0
   -5.0100    1.8400    0.0000 N   0  0
   -5.0100    0.3400    0.0000 C   0  0
   -6.3055   -0.4161    0.0000 O   0  0
   -3.7000   -0.4000    0.0000 C   0  0
   -3.2700   -2.0600    0.0000 C   0  0
   -1.0900   -1.9100    0.0000 C   0  0
    0.2000   -2.6700    0.0000 C   0  0
    0.1702   -4.1842    0.0000 C   0  0  1  0  0  0
    1.5117   -0.4094    0.0000 O   0  0
    0.2140    0.3430    0.0000 C   0  0
    2.8100   -2.6700    0.0000 C   0  0  2  0  0  0
    2.8021   -4.1706    0.0000 O   0  0
    1.4989   -4.9150    0.0000 C   0  0
    0.6354   -4.4107    0.0000 N   0  0
    1.4909   -6.4149    0.0000 O   0  0
    4.1200   -1.9100    0.0000 C   0  0
    4.1200   -0.4000    0.0000 C   0  0
    5.4200    0.3400    0.0000 C   0  0  1  0  0  0
    6.7167   -0.4140    0.0000 C   0  0
    5.4200    1.8400    0.0000 C   0  0  2  0  0  0
    6.7211    2.5865    0.0000 O   0  0
    5.4198   -2.6586    0.0000 C   0  0
   -2.9070    0.2092    0.0000 C   0  0
   -2.4000    1.8400    0.0000 C   0  0
   -2.4017    0.8400    0.0000 O   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  6
 24 25  1  0
 23 26  1  0
 26 27  1  1
 27 28  1  0
 28 29  1  0
 28 30  2  0
 26 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  6
 33 35  1  0
 35  3  1  0
 35 36  1  1
 31 37  1  0
 19 38  1  0
 15 39  1  0
 39  8  1  0
 39 40  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24141

> <plate>
PLATE 009

> <well>
F4

> <supplier_cmpd_name>
Geldanamycin

> <ctcr_id>
5825

> <supplier_cmpd_id>
T6343

> <smiles>
CO[C@@H]1C[C@H](C)CC2=C(OC)C(=O)C=C(NC(=O)C(=C/C=C\[C@@H](OC)[C@H](OC(N)=O)\C(=C\[C@@H](C)[C@@H]1O)C)/C)C2=O

> <pd_targets>
{HSP90AA1,HSP90AB1,HSP82,ALD,RORC,HSP90B1,TRAP1,ABL1,BCR}

> <pathway_gtopdb>
{"Other cytosolic protein","Unclassified protein",Enzyme,"Transcription factor","Other membrane protein","Nuclear receptor",Kinase,"Nuclear hormone receptor subfamily 1","Protein Kinase","Nuclear horm
one receptor subfamily 1 group F","Atypical protein kinase group","Nuclear hormone receptor subfamily 1 group F member 3","Atypical protein kinase BCR family"}

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

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)","Immune System",Metabolism,Mitotic,"RNA Polymerase II Transcription","Cytokine Signaling in Immune system","The citric acid (TCA) cycle and respiratory 
electron transport","Mitotic G2-G2/M phases","Generic Transcription Pathway","Signaling by Interleukins","Respiratory electron transport","ATP synthesis by chemiosmotic coupling","and heat production 
by uncoupling proteins.","G2/M Transition","Transcriptional regulation by RUNX3","Interleukin-4 and Interleukin-13 signaling","Centrosome maturation","The role of GTSE1 in G2/M progression after G2 ch
eckpoint","RUNX3 Regulates Immune Response and Cell Migration","Loss of proteins required for interphase microtubule organization from the centrosome","Loss of Nlp from mitotic centrosomes"}

> <broad_targets>
{HSP90AA1}

> <broad_moa>
{"HSP inhibitor"}

> <synonyms>
{geldanamycin,NSC122750,Geldanamicin,30562-34-6,"Antibiotic U 29135","Antibiotic (U-29,135)",AC-6794,CHEMBL182055,ZINC8234390,AKOS025402235,"NSC 122750"}

> <pdid>
PD006581

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5281885}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 49 51  0  0  1  0            999 V2000
    0.9284    2.6388    0.0000 C   0  0
    0.3778    1.2435    0.0000 O   0  0
    1.3120    0.0664    0.0000 C   0  0  1  0  0  0
    0.6266   -1.3227    0.0000 C   0  0  2  0  0  0
   -0.8733   -1.3102    0.0000 O   0  0
    1.2788   -2.7019    0.0000 C   0  0
    2.7500   -2.7990    0.0000 C   0  0
    3.5464   -1.5279    0.0000 O   0  0
    3.5029   -4.1227    0.0000 O   0  0
    4.8716   -3.6235    0.0000 C   0  0  2  0  0  0
    4.7822   -2.1262    0.0000 C   0  0
    6.3125   -3.9617    0.0000 C   0  0
    6.4644   -2.5142    0.0000 C   0  0
    7.6625   -1.6954    0.0000 C   0  0
    7.2546   -0.2810    0.0000 C   0  0
    8.0987    0.8979    0.0000 C   0  0
    7.2945    2.1476    0.0000 C   0  0  2  0  0  0
    7.8095    3.5564    0.0000 O   0  0
    5.8215    1.6949    0.0000 C   0  0  2  0  0  0
    5.5946    0.2122    0.0000 C   0  0
    4.5819    2.5465    0.0000 C   0  0
    3.1673    1.9311    0.0000 C   0  0  2  0  0  0
    2.0193    2.8997    0.0000 C   0  0
    2.2830    4.3772    0.0000 C   0  0
    1.1366    5.3445    0.0000 O   0  0
    2.8055    0.4292    0.0000 C   0  0  2  0  0  0
    2.9389   -1.0646    0.0000 O   0  0
    1.7116   -1.9284    0.0000 C   0  0  2  0  0  0
    0.2171   -1.7983    0.0000 O   0  0
   -0.6428   -3.0274    0.0000 C   0  0  2  0  0  0
   -2.1371   -2.8972    0.0000 C   0  0
   -0.0083   -4.3866    0.0000 C   0  0  1  0  0  0
   -0.8712   -5.6146    0.0000 O   0  0
   -2.3662   -5.4822    0.0000 C   0  0  1  0  0  0
   -3.2304   -6.7082    0.0000 C   0  0
   -4.7243   -6.5729    0.0000 C   0  0  1  0  0  0
   -6.2146   -6.4023    0.0000 C   0  0
   -4.0628   -7.9191    0.0000 O   0  0
   -5.3541   -5.2115    0.0000 C   0  0  1  0  0  0
   -6.8479   -5.0761    0.0000 O   0  0
   -4.4899   -3.9854    0.0000 C   0  0  2  0  0  0
   -5.1196   -2.6240    0.0000 C   0  0
   -2.9960   -4.1207    0.0000 O   0  0
    1.4860   -4.5168    0.0000 C   0  0  1  0  0  0
    2.3459   -3.2877    0.0000 C   0  0  1  0  0  0
    3.8403   -3.4179    0.0000 O   0  0
    2.1180   -5.8781    0.0000 N   0  0
    1.2564   -7.1059    0.0000 C   0  0
    3.6121   -6.0108    0.0000 C   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  1
 23 24  1  0
 24 25  2  0
 22 26  1  0
 26  3  1  0
 26 27  1  6
 28 27  1  1
 28 29  1  0
 29 30  1  0
 30 31  1  1
 30 32  1  0
 32 33  1  6
 34 33  1  1
 34 35  1  0
 35 36  1  0
 36 37  1  6
 36 38  1  0
 36 39  1  0
 39 40  1  1
 39 41  1  0
 41 42  1  6
 41 43  1  0
 43 34  1  0
 32 44  1  0
 44 45  1  0
 45 28  1  0
 45 46  1  6
 44 47  1  1
 47 48  1  0
 47 49  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24142

> <plate>
PLATE 009

> <well>
F5

> <supplier_cmpd_name>
Kitasamycin

> <ctcr_id>
11236

> <supplier_cmpd_id>
T3607

> <smiles>
CO[C@H]1[C@H](O)CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@@H]([C@H]1O)N(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Turimycin,"Leucomycin V",Leucomycin,1392-21-8,1392218,22875-15-6,22875156,39405-35-1,39405351,Selectomycin,Stereomycine,"Antibiotic A 6599",Syneptine,"Antibiotic JA-6599","Antibiotic JA6599",SCHEMBL5
035766,CHEBI:31753,ZINC87496415,AKOS015896458,"A 6599",C13103,Q6417876,T3607,Kitasamycin}

> <pdid>
PD065419

> <targets>
{Antibiotic}

> <classes>
{Microbiology&Virology}

> <pubchem_cids>
{5282189}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 22 24  0  0  1  0            999 V2000
    5.8543    1.2993    0.0000 C   0  0
    5.1047    0.0000    0.0000 C   0  0
    6.6047    0.0007    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0  2  0  0  0
    2.7248   -1.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3032   -3.7490    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -5.1953    1.5031    0.0000 C   0  0
   -5.1932    3.0031    0.0000 O   0  0
    5.8555   -1.2985    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  2  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  6  1  0
 12 13  1  0
 13 14  1  0
 11 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 10  1  0
 18 20  1  0
 20 21  1  0
  2 22  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24143

> <plate>
PLATE 009

> <well>
F6

> <supplier_cmpd_name>
Cimifugin

> <ctcr_id>
13121

> <supplier_cmpd_id>
T3383

> <smiles>
CC(C)([C@@H]1Cc2c(O1)cc1c(c2OC)c(=O)cc(o1)CO)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Cimifugin,37921-38-3,37921383,C09000,AKOS015896760,AC1L9C0B,CHEBI:3701,DTXSID10331690,HY-N0634,HYN0634,ZINC4097841,MFCD23105630,s9028,ZINC04097841,CCG-267533,CCG267533,CS-3794,CS3794,N1342,Q27106170,
T3383}

> <pdid>
PD011950

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{441960}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 25 26  0  0  0  0            999 V2000
    3.8976   -0.7500    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    3.8982   -2.2498    0.0000 C   0  0
    2.5997   -3.0012    0.0000 C   0  0
    3.8988   -3.7512    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -5.1937   -3.0093    0.0000 O   0  0
   -3.8912   -5.2578    0.0000 C   0  0
   -5.1876   -6.0124    0.0000 C   0  0
   -5.1824   -7.5124    0.0000 C   0  0
   -3.8808   -8.2579    0.0000 C   0  0
   -2.5843   -7.5034    0.0000 C   0  0
   -2.5895   -6.0034    0.0000 C   0  0
   -3.8756   -9.7579    0.0000 O   0  0
   -2.5973    1.5031    0.0000 O   0  0
   -2.5951    3.0031    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  2  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
  9 23  1  0
 23 24  1  0
  7 25  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24144

> <plate>
PLATE 009

> <well>
F7

> <supplier_cmpd_name>
Licochalcone A

> <ctcr_id>
11479

> <supplier_cmpd_id>
T3600

> <smiles>
CC(C)(C=C)c1c(cc(c(c1)/C=C/C(=O)c1ccc(cc1)O)OC)O

> <pd_targets>
{PTPN1,NANH}

> <pathway_gtopdb>
{Enzyme,Phosphatase,Hydrolase,"Protein Phosphatase","Tyrosine protein phosphatase"}

> <pathway_chembl>
{Enzymes,Phosphatases,"Protein tyrosine phosphatases non-receptor type (PTPN)"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional Regulation by MECP2","MECP2 regulates neuronal receptors and channels"}

> <broad_targets>
{PTPN1}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{"licochalcone a",58749-22-7,58749227,Licochalcone-A,LicochalconeA,UNII-JTV5467968,UNIIJTV5467968,CHEMBL139702,JTV5467968,"Licochalcone-A, Synthetic","LicochalconeA, Synthetic","3-Dimethylallyl-4,4'-d
ihydroxy-6-methoxychalcone","3Dimethylallyl4,4'dihydroxy6methoxychalcone","LICOAGROCHACONE A","Licohalconel A",SCHEMBL114042,"Chalcone base",T3600,"Licochalcone A"}

> <pdid>
PD017864

> <targets>
{Caspase-3}

> <classes>
{Apoptosis,Proteases/Proteasome}

> <pubchem_cids>
{5318998}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 24 27  0  0  1  0            999 V2000
    2.5800    0.0305    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0  2  0  0  0
   -5.1962    1.5000    0.0000 C   0  0
   -6.4959    3.7503    0.0000 C   0  0
   -7.7962    3.0025    0.0000 C   0  0
   -9.0940    3.7545    0.0000 C   0  0
   -9.0917    5.2545    0.0000 C   0  0
   -7.7914    6.0025    0.0000 C   0  0
   -6.4936    5.2504    0.0000 C   0  0
  -10.3895    6.0066    0.0000 O   0  0
   -7.7986    1.5025    0.0000 O   0  0
    1.2638   -2.2496    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  2  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  5  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 14 16  1  6
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
 17 23  1  0
  2 24  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24145

> <plate>
PLATE 009

> <well>
F8

> <supplier_cmpd_name>
Glabridin

> <ctcr_id>
12683

> <supplier_cmpd_id>
T3403

> <smiles>
CC1(C=Cc2c(O1)ccc1c2OC[C@H](C1)c1c(cc(cc1)O)O)C

> <pd_targets>
{TYR,CYP3A4,PTPN1}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase,"Cytochrome P450",Phosphatase,"Cytochrome P450 family 3","Protein Phosphatase","Cytochrome P450 family 3A","Tyrosine protein phosphatase","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"1.-.-.- Oxidoreductases","Cytochrome P450",Phosphatases,"CYP3 family","Protein tyrosine phosphatases non-receptor type (PTPN)"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Metabolism of amino acids and derivatives","Metabolism of lipids","RNA Polymerase II Transcription","Melanin biosynthesis","Biosynthesis of specialized p
roresolving mediators (SPMs)","Generic Transcription Pathway","Biosynthesis of DHA-derived SPMs","Transcriptional Regulation by MECP2","Biosynthesis of maresins","MECP2 regulates neuronal receptors an
d channels","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Glabridin,59870-68-7,59870687,UNII-HOC5567T41,UNIIHOC5567T41,CHEBI:5369,HOC5567T41,MFCD03427694,"4-((3R)-8,8-DIMETHYL-2H,3H,4H,8H-PYRANO(2,3-F)CHROMEN-3-YL)BENZENE-1,3-DIOL","4((3R)8,8DIMETHYL2H,3H,4
H,8HPYRANO(2,3F)CHROMEN3YL)BENZENE1,3DIOL",GlaBioidin,glabridine;,MLS000697609,BIDD:ER0172,"Glabridin, analytical standard",SCHEMBL114869,T3403}

> <pdid>
PD041063

> <targets>
{"GABA Receptor",PPAR,"T1 tyrosinase","T3 tyrosinase"}

> <classes>
{Proteases/Proteasome}

> <pubchem_cids>
{124052}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 33 36  0  0  1  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -5.1993   -3.0005    0.0000 C   0  0
   -6.4995   -3.7484    0.0000 C   0  0
   -7.7973   -2.9963    0.0000 C   0  0
   -7.7950   -1.4963    0.0000 C   0  0
   -6.4947   -0.7484    0.0000 C   0  0
   -9.0976   -3.7443    0.0000 O   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0039    0.0000 C   0  0  1  0  0  0
    3.8915    3.7585    0.0000 C   0  0  1  0  0  0
    3.8863    5.2585    0.0000 C   0  0  2  0  0  0
    2.5847    6.0040    0.0000 C   0  0  1  0  0  0
    1.2883    5.2495    0.0000 C   0  0  2  0  0  0
    1.2934    3.7495    0.0000 O   0  0
   -0.0126    5.9981    0.0000 C   0  0
   -0.0156    7.4981    0.0000 O   0  0
    2.5795    7.5040    0.0000 O   0  0
    5.1827    6.0130    0.0000 O   0  0
    5.1932    3.0131    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  7 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14  6  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
  4 22  1  0
 23 22  1  6
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
 27 29  1  6
 29 30  1  0
 26 31  1  1
 25 32  1  6
 24 33  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24146

> <plate>
PLATE 009

> <well>
F9

> <supplier_cmpd_name>
Tectoridin

> <ctcr_id>
12808

> <supplier_cmpd_id>
T3665

> <smiles>
COc1c(cc2c(c1O)c(=O)c(co2)c1ccc(cc1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Tectoridin,Shekanin,611-40-5,611405,"Tectoridin (7CI,8CI)","4',5-Dihydro-6-methoxy-7-(o-glucoside)isoflavone","4',5Dihydro6methoxy7(oglucoside)isoflavone",UNII-968X515NZH,UNII968X515NZH,"BRN 0068384"
,CHEBI:9428,968X515NZH,"4-18-00-03312 (Beilstein Handbook Reference)","4180003312 (Beilstein Handbook Reference)",SCHEMBL241734,CHEMBL520214,DTXSID70209982,T3665}

> <pdid>
PD056694

> <targets>
{"Aldose reductase"}

> <classes>
{Endocrinology/Hormones,Enzyme}

> <pubchem_cids>
{5281810}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 33 38  0  0  1  0            999 V2000
   -2.0017   -3.8204    0.0000 C   0  0
   -3.4500   -3.4300    0.0000 C   0  0
   -2.2500   -2.4700    0.0000 C   0  0  2  0  0  0
   -0.9100   -3.2400    0.0000 C   0  0
    0.4100   -2.4700    0.0000 C   0  0
    1.7107   -3.2171    0.0000 O   0  0
    0.4100   -0.9400    0.0000 C   0  0  2  0  0  0
   -0.9100   -0.1500    0.0000 C   0  0  1  0  0  0
   -2.2500   -0.9200    0.0000 C   0  0  1  0  0  0
   -3.4500    0.0300    0.0000 C   0  0
   -4.9600   -0.3000    0.0000 C   0  0
   -5.6500   -1.6600    0.0000 C   0  0
   -7.1499   -1.6430    0.0000 O   0  0
   -4.9600   -3.1000    0.0000 O   0  0
   -2.1390    0.5759    0.0000 C   0  0
   -0.9100    1.3600    0.0000 C   0  0
    0.4100    2.1300    0.0000 C   0  0
    1.7500    1.3600    0.0000 C   0  0  2  0  0  0
    1.7500   -0.1800    0.0000 C   0  0  2  0  0  0
    3.0900   -0.9400    0.0000 C   0  0  2  0  0  0
    1.7500   -1.7300    0.0000 O   0  0
    4.4300   -0.1500    0.0000 C   0  0
    5.7324   -0.8941    0.0000 O   0  0
    4.4300    1.3400    0.0000 O   0  0
    3.0900    2.1300    0.0000 C   0  0  1  0  0  0
    3.0984    3.6307    0.0000 C   0  0
    1.8935    4.5024    0.0000 C   0  0
    2.3710    5.9243    0.0000 O   0  0
    3.8710    5.9095    0.0000 C   0  0
    4.3204    4.4785    0.0000 C   0  0
    1.7500    2.8600    0.0000 C   0  0
    1.2741   -1.4433    0.0000 C   0  0
   -4.5747   -4.4224    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9  3  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14  2  1  0
  9 15  1  1
  8 16  1  1
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19  7  1  0
 19 20  1  0
 20 21  1  1
 19 21  1  1
 20 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 18  1  0
 25 26  1  6
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 26  1  0
 18 31  1  6
  7 32  1  1
  2 33  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24147

> <plate>
PLATE 009

> <well>
F10

> <supplier_cmpd_name>
Obacunone

> <ctcr_id>
12393

> <supplier_cmpd_id>
T3390

> <smiles>
CC1([C@@H]2CC(=O)[C@@]3([C@@H]([C@]2(C=CC(=O)O1)C)CC[C@@]1([C@@]23[C@H](O2)C(=O)O[C@H]1c1cocc1)C)C)C

> <pd_targets>
{TGR}

> <pathway_gtopdb>
{Enzyme}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Obacunone,751-03-1,751031,OBACUNON,"Obacunoic acid, eta-lactone","Obacunoic acid, etalactone",AI3-37934,AI337934,CHEBI:7713,"Tricoccin S3",eta-lactone,etalactone,"CCRIS 8657","Tricoccin S3;",MLS00247
3187,"Obacunone, analytical standard",SCHEMBL564187,CHEMBL404140,DTXSID20996592,HMS2198M14,EX-A4868,EXA4868,HY,T3390}

> <pdid>
PD056590

> <targets>
{Aromatase,Nrf2,"p38 MAPK"}

> <classes>
{MAPK}

> <pubchem_cids>
{119041}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
 11  4  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24148

> <plate>
PLATE 009

> <well>
F11

> <supplier_cmpd_name>
3,4-Dihydroxyphenylethanol

> <ctcr_id>
5628

> <supplier_cmpd_id>
T3412

> <smiles>
NCCc1ccc(O)c(O)c1

> <pd_targets>
{OPRD1,OPRK1,OPRM1,DRD2,DRD3,ADRA2A,ADRA2B,ADRA2C,DRD1,DRD4,DRD5,ADRA1A,ADRA1B,ADRA1D,HSD17B10,MAPT,THPO,HTR7,SLC6A4,HTR5B,TAAR1,ADRB1,ADRB2,ARPP19,ALDH1A1,RECQL,TDP1,SLC6A3,ADORA2B,KDM4E,HIF1A,FFP,HT
R1A,SLC6A2,MAPK1,TP53,ADCY1,ADCY2,ADCY3,ADCY4,ADCY5,ADCY6,ADCY8,HTR5A,ALD,APEX1,LMNA,BLM,GAA,TGR,PMP22,GFER,MTNR1A,MTOR,MTNR1B,SLC22A3,ALOX5}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Other cytosolic protein","Unclassified protein",Transporter,"Epigenetic regulator","Transcription factor","Other nuclear protein","Family A G protein-coupled receptor",Oxi
doreductase,"Electrochemical transporter",Hydrolase,Eraser,Transferase,Kinase,Lyase,"Peptide receptor (family A GPCR)","Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers","L
ysine demethylase","Protein Kinase","Short peptide receptor (family A GPCR)","Monoamine receptor","SLC06 neurotransmitter transporter family","Nucleotide-like receptor (family A GPCR)","Jumonji domain
-containing","CMGC protein kinase group","Monoamine-derivative receptor (family A GPCR)","Atypical protein kinase group","SLC22 family of organic cation and anion transporters","Opioid receptor","Dopa
mine receptor","Adrenergic receptor","Serotonin receptor","Trace amine receptor","Adenosine receptor","CMGC protein kinase MAPK family","Melatonin receptor","Atypical protein kinase PIKK family","CMGC
 protein kinase ERK1","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Receptors,Transporters,Enzymes,"G protein-coupled receptors","SLC superfamily of solute carriers","Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","3.2.1.- Glycosidases","Dopamine receptors","5-H
ydroxytryptamine receptors","SLC6 neurotransmitter transporter family","Trace amine receptor",Adrenoceptors,"Adenosine receptors","1.14.11.- Histone demethylases","CMGC: Containing CDK",MAPK,GSK3,"CLK
 families","Melatonin receptors",Atypical,"SLC22 family of organic cation and anion transporters","Monoamine transporter subfamily","Mitogen-activated protein kinases (MAP kinases)","Phosphatidyl inos
itol 3' kinase-related kinases (PIKK) family","Organic cation transporters (OCT)","ERK subfamily","FRAP subfamily","Eicosanoid turnover",Lipoxygenases}

> <pathway_reactome>
{"Signal Transduction",Disease,Metabolism,"Neuronal System",Hemostasis,"DNA Repair","Cellular responses to external stimuli","Immune System","Cell Cycle","Developmental Biology","Protein localization"
,"Gene expression (Transcription)","Transport of small molecules","Signaling by GPCR","Infectious disease","Metabolism of amino acids and derivatives","Transmission across Chemical Synapses","Platelet
 activation","signaling and aggregation","Biological oxidations","DNA Double-Strand Break Repair","Disorders of transmembrane transporters","Cellular responses to stress","Innate Immune System","Cell 
Cycle Checkpoints","Base Excision Repair",Mitotic,"Diseases of metabolism","Nervous system development","Mitochondrial protein import","RNA Polymerase II Transcription","SLC-mediated transmembrane tra
nsport","GPCR ligand binding","Leishmania infection","Branched-chain amino acid catabolism","Neurotransmitter receptors and postsynaptic signal transmission","Platelet Aggregation (Plug Formation)","N
eurotransmitter clearance","Phase I - Functionalization of compounds","Nonhomologous End-Joining (NHEJ)","SLC transporter disorders","Cellular response to hypoxia","Toll-like Receptor Cascades","G1/S 
DNA Damage Checkpoints","Resolution of Abasic Sites (AP sites)","M Phase","Homology Directed Repair","Diseases of carbohydrate metabolism","EGR2 and SOX10-mediated initiation of Schwann cell myelinati
on","GPCR downstream signalling","Generic Transcription Pathway","Transport of bile salts and organic acids","metal ions and amine compounds","Class A/1 (Rhodopsin-like receptors)","Leishmania parasit
e growth and survival","Activation of NMDA receptors and postsynaptic events","Serotonin clearance from the synaptic cleft","Ethanol oxidation","Defective SLC6A3 causes Parkinsonism-dystonia infantile
 (PKDYS)","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Defective SLC6A2 causes orthostatic intolerance (OI)","Toll Like Receptor 5 (TLR5) Cascade","p53-Dependent G1/S DN
A damage checkpoint","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Mitotic Metaphase and Anaphase","HDR through Homologous Recombination (HRR) or Single Strand Anneal
ing (SSA)","Glycogen storage diseases","G alpha (i) signalling events","Transcriptional Regulation by TP53","Organic cation/anion/zwitterion transport","Amine ligand-binding receptors","Anti-inflammat
ory response favouring Leishmania parasite infection","Post NMDA receptor activation events","MyD88 cascade initiated on plasma membrane","p53-Dependent G1 DNA Damage Response","PCNA-Dependent Long Pa
tch Base Excision Repair","Mitotic Anaphase","HDR through Homologous Recombination (HRR)","Glycogen storage disease type II (GAA)","Regulation of TP53 Activity","Organic cation transport","Dopamine re
ceptors","ADORA2B mediated anti-inflammatory cytokines production","Activation of AMPK downstream of NMDARs",Adrenoceptors,"Serotonin receptors","MAP kinase activation","Stabilization of p53","Nuclear
 Envelope (NE) Reassembly","Homologous DNA Pairing and Strand Exchange","Regulation of TP53 Expression and Degradation","MAPK targets/ Nuclear events mediated by MAP kinases","Autodegradation of the E
3 ubiquitin ligase COP1","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange","Regulation of TP53 Degradation","ERK/MAPK targets","ERKs a
re inactivated","Metabolism of lipids","Biosynthesis of specialized proresolving mediators (SPMs)","Biosynthesis of DPA-derived SPMs","Biosynthesis of DPAn-3 SPMs","Biosynthesis of DPAn-3-derived 13-s
eries resolvins"}

> <broad_targets>
{DBH,DRD1,DRD2,DRD3,DRD4,DRD5,HTR1A,HTR7,SLC6A2,SLC6A3,SLC6A4}

> <broad_moa>
{"dopamine receptor agonist"}

> <synonyms>
{HYDROXYTYRAMIN,dopamine,"4-(2-Aminoethyl)benzene-1,2-diol","4(2Aminoethyl)benzene1,2diol",3-Hydroxytyramine,3Hydroxytyramine,51-61-6,51616,Dopamin,Hydroxytyramin,Oxytyramine,"3,4-dihydroxyphenethylam
ine","3,4dihydroxyphenethylamine",intropin,Dophamine,"2-(3,4-dihydroxyphenyl)ethylamine","2(3,4dihydroxyphenyl)ethylamine",4-(2-Aminoethyl)catechol,4(2Aminoethyl)catechol,hydroxytyramine,Dopami,T1644,
T3412,1505155,"Dopamine hydrochloride","3,4-Dihydroxyphenylethanol",3-HYDROXYTYRAMINE}

> <pdid>
PD000596

> <targets>
{}

> <classes>
{dopaminergic}

> <pubchem_cids>
{681}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 35 39  0  0  1  0            999 V2000
    2.5981    0.0000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 C   0  0  2  0  0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -6.0000    0.0000 C   0  0  1  0  0  0
    0.0000   -7.5000    0.0000 C   0  0
   -1.2990   -8.2500    0.0000 C   0  0
   -1.2990   -9.7500    0.0000 C   0  0
    0.0001  -10.5000    0.0000 C   0  0
    1.2991   -9.7500    0.0000 C   0  0
    1.2991   -8.2500    0.0000 C   0  0
    2.5981   -7.5000    0.0000 C   0  0
    3.8971   -8.2500    0.0000 O   0  0
    2.5981   -6.0000    0.0000 C   0  0
    1.2991   -5.2500    0.0000 C   0  0
    1.2990   -3.7500    0.0000 C   0  0  1  0  0  0
    2.5981   -3.0000    0.0000 C   0  0
    2.5981   -1.5000    0.0000 C   0  0
    2.5981   -4.5000    0.0000 C   0  0
    2.5973  -10.5031    0.0000 C   0  0
    2.5952  -12.0031    0.0000 O   0  0
    0.0001  -12.0000    0.0000 O   0  0
   -2.5980  -10.5000    0.0000 O   0  0
   -1.2990   -6.7500    0.0000 C   0  0
   -1.2990   -2.2500    0.0000 C   0  0
   -2.5793   -0.0316    0.0000 C   0  0
   -1.2626    2.2300    0.0000 C   0  0
    0.0361    2.9805    0.0000 O   0  0
   -2.5617    2.9798    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  6  1  6
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  3
 21 11  1  0
 21 22  1  0
 22  8  1  0
 22 23  1  0
 23 24  1  0
 24  2  1  0
 22 25  1  1
 16 26  1  0
 26 27  2  0
 15 28  1  0
 14 29  1  0
 11 30  1  1
  8 31  1  6
  5 32  1  1
  5 33  1  0
 33 34  2  0
 33 35  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24149

> <plate>
PLATE 009

> <well>
G2

> <supplier_cmpd_name>
Demethylzeylasteral

> <ctcr_id>
11764

> <supplier_cmpd_id>
T3418

> <smiles>
C[C@]12CC[C@@](C[C@H]1[C@@]1(CC[C@]3(c4cc(c(c(c4C(=O)C=C3[C@]1(CC2)C)C=O)O)O)C)C)(C)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Demethylzeylasteral,107316-88-1,107316881,"Demethylzeylasteral (T-96)","Demethylzeylasteral (T96)",CHEMBL3949551,SCHEMBL22861859,CHEBI:132314,HY-N0587,HYN0587,MFCD16660658,s3608,ZINC38515687,AKOS0375
14620,CCG-269553,CCG269553,BS-14299,BS14299,CS-0009121,CS0009121,N2763,Y0066,T3418}

> <pdid>
PD056627

> <targets>
{UGT1A6,UGT2B7}

> <classes>
{Metabolism}

> <pubchem_cids>
{10322911}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 44 49  0  0  1  0            999 V2000
   -8.2964   -3.1881    0.0000 C   0  0
   -8.3049   -1.6881    0.0000 O   0  0
   -9.5921   -3.9455    0.0000 C   0  0
  -10.8963   -3.2030    0.0000 C   0  0
  -12.1920   -3.9604    0.0000 C   0  0
  -13.4967   -3.2201    0.0000 C   0  0
  -14.7901   -3.9797    0.0000 C   0  0
  -14.7790   -5.4797    0.0000 C   0  0
  -13.4744   -6.2200    0.0000 C   0  0
  -12.1810   -5.4604    0.0000 C   0  0
  -16.0724   -6.2393    0.0000 O   0  0
  -16.0939   -3.2363    0.0000 O   0  0
  -16.1029   -1.7363    0.0000 C   0  0
   -6.9921   -3.9307    0.0000 O   0  0
   -5.6963   -3.1734    0.0000 C   0  0  1  0  0  0
   -5.6963   -1.6754    0.0000 C   0  0
   -4.4151   -0.9264    0.0000 C   0  0
   -3.1340   -1.6754    0.0000 C   0  0  2  0  0  0
   -1.8528   -0.8870    0.0000 C   0  0  2  0  0  0
   -1.8331    0.5322    0.0000 C   0  0
   -0.5322    1.2812    0.0000 C   0  0
    0.7096    0.5322    0.0000 C   0  0  1  0  0  0
    0.7096   -0.9264    0.0000 C   0  0  2  0  0  0
   -0.5322   -1.6754    0.0000 C   0  0  2  0  0  0
   -0.5322   -3.1734    0.0000 C   0  0
   -1.8331   -3.9027    0.0000 C   0  0
   -3.1340   -3.1734    0.0000 C   0  0  1  0  0  0
   -4.4151   -3.9027    0.0000 C   0  0
   -3.0984   -4.6211    0.0000 C   0  0
   -5.7318   -4.6213    0.0000 C   0  0
    2.1287   -1.3994    0.0000 C   0  0
    3.0157    0.0000    0.0000 C   0  0
    2.1287    1.0052    0.0000 C   0  0  2  0  0  0
    2.5536    2.4440    0.0000 C   0  0  2  0  0  0
    1.5204    3.5314    0.0000 C   0  0
    4.0126    2.7957    0.0000 C   0  0
    4.4384    4.2348    0.0000 C   0  0
    5.8975    4.5865    0.0000 C   0  0
    6.3233    6.0257    0.0000 C   0  0
    7.7816    6.3772    0.0000 C   0  0
    5.2901    7.1131    0.0000 C   0  0
    0.8750   -2.4172    0.0000 C   0  0
    0.8750    2.0230    0.0000 C   0  0
   -3.1340    0.0394    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
  7 12  1  0
 12 13  1  0
  1 14  1  0
 15 14  1  1
 15 16  1  0
 16 17  1  0
 18 17  1  6
 18 19  1  0
 19 20  1  6
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 24 25  1  6
 25 26  1  0
 27 26  1  1
 27 18  1  0
 27 28  1  0
 28 15  1  0
 28 29  1  0
 28 30  1  0
 23 31  1  0
 31 32  1  0
 33 32  1  1
 33 22  1  0
 33 34  1  0
 34 35  1  6
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  3
 39 40  1  0
 39 41  1  0
 23 42  1  6
 22 43  1  1
 19 44  1  0
 44 18  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24150

> <plate>
PLATE 009

> <well>
G3

> <supplier_cmpd_name>
Gamma-Oryzanol

> <ctcr_id>
11237

> <supplier_cmpd_id>
T3606

> <smiles>
C(=O)(/C=C/c1cc(c(cc1)O)OC)O[C@H]1CC[C@]23[C@@]4(CC[C@]5([C@]([C@@H]4CC[C@H]2C1(C)C)(CC[C@@H]5[C@H](C)CCC=C(C)C)C)C)C3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AMMAORYZANO,gamma-Oryzanol,gammaOryzanol,"gamma Oryzanol","Cycloartenyl ferulate",Oliver,11042-64-1,11042641,HI-Z,HIZ,Gammariza,"Gamma oryzanol (JAN)",3-O-Ferulylcycloartenol,3OFerulylcycloartenol,UN
II-3PQR2YON9T,UNII3PQR2YON9T,"Cycloartenol ferulate",3PQR2YON9T,"Cycloartenol Trans-Ferulate","Cycloartenol TransFerulate","gamma Oryzanol (JAN)",T3606,Gamma-Oryzanol}

> <pdid>
PD014661

> <targets>
{"DNA methyltransferase (DNMT)"}

> <classes>
{Epigenetics}

> <pubchem_cids>
{5282164}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 58 63  0  0  1  0            999 V2000
    2.5709   -7.4990    0.0000 C   0  0
    2.5790   -5.9990    0.0000 C   0  0  1  0  0  0
    1.2840   -5.2421    0.0000 C   0  0  1  0  0  0
    1.2920   -3.7421    0.0000 C   0  0  2  0  0  0
    2.5950   -2.9991    0.0000 C   0  0  2  0  0  0
    3.8901   -3.7560    0.0000 C   0  0  1  0  0  0
    3.8820   -5.2560    0.0000 O   0  0
    5.1924   -3.0099    0.0000 O   0  0
    6.4901   -3.7638    0.0000 C   0  0  2  0  0  0
    6.4891   -5.2639    0.0000 C   0  0  1  0  0  0
    7.7876   -6.0147    0.0000 C   0  0  1  0  0  0
    7.7866   -7.5147    0.0000 O   0  0
    9.0872   -5.2656    0.0000 C   0  0  1  0  0  0
    9.0882   -3.7656    0.0000 O   0  0
    7.7896   -3.0146    0.0000 C   0  0  1  0  0  0
    7.7937   -1.5138    0.0000 O   0  0
    9.0950   -0.7661    0.0000 C   0  0
    9.1012    0.7339    0.0000 C   0  0
   10.4033    1.4785    0.0000 O   0  0
   11.6993    0.7232    0.0000 C   0  0
   11.6931   -0.7768    0.0000 C   0  0
   10.3909   -1.5215    0.0000 C   0  0
   10.3847   -3.0214    0.0000 O   0  0
   12.9890   -1.5322    0.0000 C   0  0
   14.2911   -0.7876    0.0000 C   0  0
   14.2973    0.7124    0.0000 C   0  0
   13.0014    1.4678    0.0000 C   0  0
   13.0107    2.9686    0.0000 C   0  0
   14.3146    3.7118    0.0000 C   0  0
   14.3239    5.2126    0.0000 C   0  0
   15.6271    5.9553    0.0000 C   0  0
   13.0293    5.9702    0.0000 C   0  0
   15.6017    1.4548    0.0000 O   0  0
   16.8973    0.6972    0.0000 C   0  0  1  0  0  0
   18.2020    1.4372    0.0000 C   0  0  1  0  0  0
   19.4953    0.6774    0.0000 C   0  0  2  0  0  0
   19.4839   -0.8226    0.0000 C   0  0  1  0  0  0
   18.1792   -1.5627    0.0000 C   0  0  2  0  0  0
   16.8859   -0.8029    0.0000 O   0  0
   18.1709   -3.0635    0.0000 C   0  0
   19.4653   -3.8215    0.0000 O   0  0
   20.7773   -1.5824    0.0000 O   0  0
   20.8000    1.4175    0.0000 O   0  0
   18.2135    2.9372    0.0000 O   0  0
   12.9828   -3.0322    0.0000 O   0  0
    7.8046    1.4896    0.0000 C   0  0
    6.5012    0.7471    0.0000 C   0  0
    5.2065    1.5046    0.0000 C   0  0
    5.2151    3.0045    0.0000 C   0  0
    6.5184    3.7471    0.0000 C   0  0
    7.8131    2.9897    0.0000 C   0  0
    3.9212    3.7650    0.0000 O   0  0
    3.9319    5.2650    0.0000 C   0  0
   10.3857   -6.0165    0.0000 C   0  0
    5.1896   -6.0130    0.0000 O   0  0
    2.6031   -1.4991    0.0000 O   0  0
   -0.0030   -2.9851    0.0000 O   0  0
   -0.0191   -5.9851    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  6
  9  8  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15  9  1  0
 15 16  1  6
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 17  1  0
 22 23  2  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 20  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  3
 30 31  1  0
 30 32  1  0
 26 33  1  0
 34 33  1  1
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 34  1  0
 38 40  1  1
 40 41  1  0
 37 42  1  6
 36 43  1  1
 35 44  1  6
 24 45  1  0
 18 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 46  1  0
 49 52  1  0
 52 53  1  0
 13 54  1  1
 10 55  1  1
  5 56  1  1
  4 57  1  1
  3 58  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24151

> <plate>
PLATE 009

> <well>
G4

> <supplier_cmpd_name>
Epimedin C

> <ctcr_id>
11908

> <supplier_cmpd_id>
T3397

> <smiles>
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@@H]([C@@H](O)[C@@H](O[C@H]1Oc1c(oc2c(c1=O)c(cc(c2CC=C(C)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)c1ccc(cc1)OC)C)O)O)O)O

> <pd_targets>
{KDM1A,POLB,PDE5A}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Eraser,Phosphodiesterase,"Lysine demethylase","Phosphodiesterase 5","Lysine-specific demethylase","Phosphodiesterase 5A"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Cyclic nucleotide turnover/signalling","1.14.11.- Histone demethylases",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)"}

> <pathway_reactome>
{"Signal Transduction","DNA Repair",Hemostasis,"Intracellular signaling by second messengers","Base Excision Repair","Platelet homeostasis","PIP3 activates AKT signaling","Resolution of Abasic Sites (
AP sites)","Nitric oxide stimulates guanylate cyclase","PTEN Regulation","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","cGMP effects","Regulation of PTEN gene transcri
ption","PCNA-Dependent Long Patch Base Excision Repair"}

> <broad_targets>
{PDE5A}

> <broad_moa>
{"phosphodiesterase inhibitor"}

> <synonyms>
{"Epimedin C","Epmedin C",110642-44-9,110642449,"Baohuoside VI",C39H50O19,Epimedin-C,EpimedinC,"Baohuoside VI;","Epimedin C;",SCHEMBL2230230,DTXSID90149351,HY-N0260,HYN0260,MFCD04039820,s9269,AKOS0329
62020,ZINC169721173,CCG-270510,CCG270510,CS-3678,CS3678,AS-56072,AS56072,X1133,642E449,Q-100062,Q100062,T3397}

> <pdid>
PD056601

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5748394}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 37 40  0  0  1  0            999 V2000
    5.1828   -6.0130    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0  1  0  0  0
    2.5847   -6.0040    0.0000 C   0  0  2  0  0  0
    2.5795   -7.5040    0.0000 O   0  0
    1.2883   -5.2495    0.0000 C   0  0  2  0  0  0
    1.2935   -3.7495    0.0000 C   0  0  2  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    3.8915   -3.7585    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -2.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.6012    3.0008    0.0000 C   0  0
   -3.9020    3.7494    0.0000 C   0  0
   -3.9051    5.2502    0.0000 C   0  0
   -5.2052    5.9983    0.0000 C   0  0
   -2.6074    6.0025    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 O   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    5.1945    3.0046    0.0000 C   0  0
    3.8943    3.7525    0.0000 C   0  0
    2.5964    3.0004    0.0000 C   0  0
    6.4915    3.7597    0.0000 O   0  0
    6.4870    5.2597    0.0000 C   0  0
    0.4292   -3.2465    0.0000 O   0  0
   -0.0133   -5.9950    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  2  1  0
  7  9  1  6
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 10  1  0
 15 16  2  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 13  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 19 26  1  0
 17 27  1  0
 11 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 31 34  1  0
 34 35  1  0
  6 36  1  1
  5 37  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24152

> <plate>
PLATE 009

> <well>
G5

> <supplier_cmpd_name>
Baohuoside I

> <ctcr_id>
11481

> <supplier_cmpd_id>
T3396

> <smiles>
C[C@H]1[C@H](O)[C@H]([C@H]([C@@H](O1)Oc1c(oc2c(c1=O)c(cc(c2CC=C(C)C)O)O)c1ccc(cc1)OC)O)O

> <pd_targets>
{KDM1A,PDE5A}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Eraser,Phosphodiesterase,"Lysine demethylase","Phosphodiesterase 5","Lysine-specific demethylase","Phosphodiesterase 5A"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Cyclic nucleotide turnover/signalling","1.14.11.- Histone demethylases",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)"}

> <pathway_reactome>
{"Signal Transduction",Hemostasis,"Intracellular signaling by second messengers","Platelet homeostasis","PIP3 activates AKT signaling","Nitric oxide stimulates guanylate cyclase","PTEN Regulation","cG
MP effects","Regulation of PTEN gene transcription"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Baohuoside I","Icariside II",113558-15-9,113558159,CHEBI:82619,CHEMBL560116,Baohuoside-I,BaohuosideI,"Icarlin II","Baohuoside I;","Icarisid II;","3,5,7-Trihydroxy-4'-methoxyl-8-prenylflavone-3-O-rha
mnopyranoside","3,5,7Trihydroxy4'methoxyl8prenylflavone3Orhamnopyranoside",AMY496,SCHEMBL4229321,GTPL10686,DTXSID40150457,2h44,T3396}

> <pdid>
PD011965

> <targets>
{CXCR4}

> <classes>
{Autophagy,"GPCR/G Protein",Immunology/Inflammation}

> <pubchem_cids>
{5488822}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 26 27  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3039   -3.7494    0.0000 C   0  0  1  0  0  0
    1.3092   -5.2494    0.0000 C   0  0  1  0  0  0
    2.6108   -5.9949    0.0000 C   0  0  2  0  0  0
    3.9073   -5.2404    0.0000 C   0  0  1  0  0  0
    3.9021   -3.7404    0.0000 C   0  0  2  0  0  0
    2.6004   -2.9949    0.0000 O   0  0
    5.2008   -2.9882    0.0000 C   0  0
    6.5013   -3.7355    0.0000 O   0  0
    5.2089   -5.9859    0.0000 O   0  0
    2.6160   -7.4949    0.0000 O   0  0
    0.0128   -6.0039    0.0000 O   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8983   -0.7459    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6071    5.9984    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
 10  9  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 14 16  1  6
 16 17  1  0
 13 18  1  1
 12 19  1  6
 11 20  1  1
  7 21  1  0
 21 22  1  0
  5 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24153

> <plate>
PLATE 009

> <well>
G6

> <supplier_cmpd_name>
Syringin

> <ctcr_id>
13384

> <supplier_cmpd_id>
T3408

> <smiles>
COc1cc(cc(c1O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC)/C=C/CO

> <pd_targets>
{AMPC,PTGS1}

> <pathway_gtopdb>
{Enzyme,Hydrolase,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover",Cyclooxygenase}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Fatty acid metabolism","Arachidonic acid metabolism","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Syringin,"Eleutheroside B",118-34-3,118343,Syringoside,Lilacin,Methoxyconiferine,Syrigin,Ligustrin,Syringenin,"MAGNOLENIN A",UNII-I6F5B11C96,UNIII6F5B11C96,"4-((1E)-3-hydroxyprop-1-en-1-yl)-2,6-dimet
hoxyphenyl beta-D-glucopyranoside","4((1E)3hydroxyprop1en1yl)2,6dimethoxyphenyl betaDglucopyranoside",CHEBI:9380,CHEMBL250872,I6F5B11C96,T3408}

> <pdid>
PD056612

> <targets>
{NOS,Autophagy}

> <classes>
{Immunology/Inflammation,Autophagy}

> <pubchem_cids>
{5316860}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    6.4983   -0.7414    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -3.8971   -3.7500    0.0000 O   0  0
   -1.2990   -5.2508    0.0000 C   0  0
   -0.0012   -6.0029    0.0000 C   0  0
   -0.0035   -7.5029    0.0000 C   0  0
   -1.3038   -8.2509    0.0000 C   0  0
   -2.6016   -7.4988    0.0000 C   0  0
   -2.5992   -5.9988    0.0000 C   0  0
   -1.3092   -9.7517    0.0000 O   0  0
   -2.6105  -10.4978    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
    5.2029   -2.9932    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  9  1  0
 14 15  2  0
 13 16  1  0
 12 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
 23 24  1  0
  8 25  1  0
  6 26  1  0
  2 27  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24154

> <plate>
PLATE 009

> <well>
G7

> <supplier_cmpd_name>
Icaritin

> <ctcr_id>
11482

> <supplier_cmpd_id>
T3398

> <smiles>
CC(=CCc1c(cc(c2c1oc(c(c2=O)O)c1ccc(cc1)OC)O)O)C

> <pd_targets>
{KDM1A,PDE5A}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Eraser,Phosphodiesterase,"Lysine demethylase","Phosphodiesterase 5","Lysine-specific demethylase","Phosphodiesterase 5A"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Cyclic nucleotide turnover/signalling","1.14.11.- Histone demethylases",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)"}

> <pathway_reactome>
{"Signal Transduction",Hemostasis,"Intracellular signaling by second messengers","Platelet homeostasis","PIP3 activates AKT signaling","Nitric oxide stimulates guanylate cyclase","PTEN Regulation","cG
MP effects","Regulation of PTEN gene transcription"}

> <broad_targets>
{PDE5A}

> <broad_moa>
{"PPAR receptor antagonist"}

> <synonyms>
{Icaritin,118525-40-9,118525409,UNII-UFE666UELY,UNIIUFE666UELY,UFE666UELY,CHEMBL498485,"3,5,7-trihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one","3,5,7trihydroxy2(4methoxyphenyl)8(3me
thylbut2enyl)chromen4one",Icartin,Anhydroicaritin;,Icaritin(Anhydroicaritin),MLS006010055,BIDD:ER0021,SCHEMBL4223542,SGN162,>,T3398}

> <pdid>
PD040280

> <targets>
{JAK2,STAT3,Apoptosis,Autophagy}

> <classes>
{Angiogenesis,JAK/STAT signaling,Chromatin/Epigenetic,Stem Cells,Apoptosis,Autophagy}

> <pubchem_cids>
{5318980}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
   10.3425    0.6544    0.0000 H   0  3
    7.8425    0.6544    0.0000 Cl  0  5
    0.4211    0.0478    0.0000 C   0  0
    0.4303   -1.4522    0.0000 N   0  0
    1.7211   -2.1872    0.0000 C   0  0
    3.0298   -1.4522    0.0000 C   0  0
    3.0119    0.0359    0.0000 C   0  0
    4.3206    0.7709    0.0000 C   0  0
    4.2310    2.4382    0.0000 C   0  0
    5.3425    3.1732    0.0000 O   0  0
    4.0158    5.1094    0.0000 C   0  0
    2.9222    4.3565    0.0000 O   0  0
    3.0119    3.0119    0.0000 C   0  0
    1.7211    2.2768    0.0000 C   0  0
    1.7211    0.7888    0.0000 C   0  0
    0.4303    0.0359    0.0000 C   0  0
    0.4336   -1.4641    0.0000 O   0  0
   -0.8426    0.7709    0.0000 C   0  0
   -2.1155    0.0179    0.0000 C   0  0
   -3.4063    0.7530    0.0000 C   0  0
   -4.6792    0.0179    0.0000 C   0  0
   -4.6792   -1.4522    0.0000 C   0  0
   -5.7907   -2.4382    0.0000 O   0  0
   -5.1991   -3.8007    0.0000 C   0  0
   -3.6931   -3.6214    0.0000 O   0  0
   -3.4063   -2.1872    0.0000 C   0  0
   -2.1155   -1.4701    0.0000 C   0  0
   -0.8247   -2.1872    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  2  0
 13 14  1  0
 14 15  2  0
 15  7  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 22  1  0
 26 27  2  0
 27 19  1  0
 27 28  1  0
 28  4  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24155

> <plate>
PLATE 009

> <well>
G8

> <supplier_cmpd_name>
Protopine

> <ctcr_id>
2225

> <supplier_cmpd_id>
T3429

> <smiles>
[H+].[Cl-].CN1CCc2cc3OCOc3cc2C(=O)Cc4ccc5OCOc5c4C1

> <pd_targets>
{CYP2D6,CYP2C19,CYP3A4,KDM4E,TSHR,ALD}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Membrane receptor","Cytochrome P450",Eraser,"Family A G protein-coupled receptor","Cytochrome P450 family 2","Cytochrome P450 family 3","Lysine demethylase","Peptide re
ceptor (family A GPCR)","Cytochrome P450 family 2D","Cytochrome P450 family 2C","Cytochrome P450 family 3A","Jumonji domain-containing","Glycohormone receptor","Cytochrome P450 2D6","Cytochrome P450 2
C19","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Chromatin modifying enzymes","G protein-coupled receptors","CYP2 family: drug metabolising subset","CYP3 family","1.14.11.- Histone demethylases","Glycoprotein ho
rmone receptors"}

> <pathway_reactome>
{Metabolism,Disease,"Biological oxidations","Metabolism of lipids","Infectious disease","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Leishman
ia infection","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival",Xenobiotics,"Biosynthesis of maresins","Anti-inflammatory resp
onse favouring Leishmania parasite infection","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"PROTOPINE HYDROCHLORIDE",6164-47-2,6164472,"Protopine HCl",UNII-96481YJ70G,UNII96481YJ70G,"Protopine (hydrochloride)",NSC11440,96481YJ70G,"HSDB 3556","EINECS 228-196-5","EINECS 2281965","NSC 11440",
C20H19NO5.HCl,"Fumarine hydrochloride","ARGEMONINE (PROTOPINE",SCHEMBL4456077,CHEMBL216,T3429,Protopine,PROTOPINE}

> <pdid>
PD056637

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{74765185,22543}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 64 71  0  0  1  0            999 V2000
    1.0876  -10.4771    0.0000 C   0  0  2  0  0  0
   -0.2857   -9.8735    0.0000 O   0  0
   -1.4950  -10.7610    0.0000 C   0  0  1  0  0  0
   -1.3311  -12.2520    0.0000 C   0  0  2  0  0  0
    0.0421  -12.8556    0.0000 C   0  0  1  0  0  0
    1.2514  -11.9681    0.0000 C   0  0  1  0  0  0
    2.6246  -12.5717    0.0000 O   0  0
    0.2060  -14.3466    0.0000 O   0  0
   -2.5404  -13.1395    0.0000 O   0  0
   -2.8677  -10.1543    0.0000 C   0  0
   -3.0295   -8.6630    0.0000 O   0  0
    2.2958   -9.5867    0.0000 O   0  0
    2.1297   -8.0950    0.0000 C   0  0
    3.3379   -7.2046    0.0000 C   0  0  2  0  0  0
    3.1718   -5.7130    0.0000 C   0  0
    4.3799   -4.8226    0.0000 C   0  0
    4.2387   -3.3419    0.0000 C   0  0
    3.9174   -1.8767    0.0000 C   0  0  2  0  0  0
    2.4266   -1.7302    0.0000 C   0  0  2  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 C   0  0  1  0  0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8972    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0  1  0  0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0  1  0  0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0  2  0  0  0
    2.9445   -4.1002    0.0000 O   0  0
   -6.4944    3.7530    0.0000 O   0  0
   -6.4923    5.2539    0.0000 C   0  0  2  0  0  0
   -5.1906    5.9995    0.0000 O   0  0
   -5.1855    7.4995    0.0000 C   0  0  1  0  0  0
   -6.4819    8.2539    0.0000 C   0  0  1  0  0  0
   -7.7835    7.5084    0.0000 C   0  0  1  0  0  0
   -7.7887    6.0084    0.0000 C   0  0  1  0  0  0
   -9.0926    5.2652    0.0000 O   0  0
  -10.3887    6.0220    0.0000 C   0  0  1  0  0  0
  -11.6929    5.2811    0.0000 C   0  0  1  0  0  0
  -12.9867    6.0401    0.0000 C   0  0  2  0  0  0
  -12.9763    7.5401    0.0000 C   0  0  1  0  0  0
  -11.6721    8.2810    0.0000 C   0  0  2  0  0  0
  -10.3783    7.5220    0.0000 O   0  0
  -11.6648    9.7818    0.0000 C   0  0
  -12.9597   10.5390    0.0000 O   0  0
  -14.2701    8.2991    0.0000 O   0  0
  -14.2910    5.2991    0.0000 O   0  0
  -11.7034    3.7811    0.0000 O   0  0
   -9.0800    8.2629    0.0000 O   0  0
   -6.4768    9.7539    0.0000 O   0  0
   -3.8816    8.2427    0.0000 C   0  0
   -2.5862    7.4864    0.0000 O   0  0
   -1.2991    2.2500    0.0000 C   0  0
    2.6640   -0.1280    0.0000 C   0  0
    4.9138   -0.7554    0.0000 C   0  0
    5.4323   -2.4334    0.0000 O   0  0
    4.7121   -7.8059    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  6
  5  8  1  1
  4  9  1  6
  3 10  1  1
 10 11  1  0
  1 12  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 19 18  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  0
 23 22  1  1
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 29 28  1  6
 29 24  1  0
 29 30  1  0
 30 31  1  0
 32 31  1  6
 32 23  1  0
 32 33  1  0
 33 20  1  0
 33 34  1  1
 35 34  1  1
 35 19  1  0
 35 36  1  0
 36 17  1  0
 27 37  1  1
 38 37  1  1
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 38  1  0
 43 44  1  6
 45 44  1  1
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 45  1  0
 49 51  1  1
 51 52  1  0
 48 53  1  6
 47 54  1  1
 46 55  1  6
 42 56  1  1
 41 57  1  1
 40 58  1  1
 58 59  1  0
 24 60  1  1
 20 61  1  1
 18 62  1  6
 17 63  1  0
 14 64  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24156

> <plate>
PLATE 009

> <well>
G9

> <supplier_cmpd_name>
Timosaponin BII

> <ctcr_id>
11909

> <supplier_cmpd_id>
T3394

> <smiles>
[C@H]1(O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)OC[C@H](CCC1([C@H]([C@@H]2[C@]3(CC[C@@H]4[C@]5(CC[C@@H](C[C@H]5CC[C@H]4[C@@H]3C[C@@H]2O1)O[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@H]
(O1)CO)O)O)O)O)O)CO)C)C)C)O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Timosaponin Bii","Timosaponin B II",136656-07-0,136656070,TimosaponinBII,"Prototimosaponin AIII",CHEMBL454275,HMS3887C11,C45H76O19,s9273,AKOS037514868,CCG-270574,CCG270574,X1243,656T070,Q-100140,Q10
0140,T3394,T4396,"Timosaponin BII","Officinalisinin I"}

> <pdid>
PD056596

> <targets>
{BACE1,A¦Â,¦Â-CTF}

> <classes>
{Neuroscience,Others}

> <pubchem_cids>
{44575945}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 55 60  0  0  1  0            999 V2000
    2.5901    3.0041    0.0000 C   0  0  1  0  0  0
    3.8892    3.7541    0.0000 C   0  0  1  0  0  0
    3.8893    5.2541    0.0000 C   0  0  2  0  0  0
    2.5903    6.0042    0.0000 C   0  0  1  0  0  0
    1.2912    5.2542    0.0000 C   0  0  2  0  0  0
    1.2911    3.7542    0.0000 O   0  0
   -0.0070    6.0073    0.0000 C   0  0
   -0.0048    7.5073    0.0000 O   0  0
    2.5903    7.5042    0.0000 O   0  0
    5.1883    6.0041    0.0000 O   0  0
    4.7552    3.2541    0.0000 O   0  0
    2.5931    1.5032    0.0000 O   0  0
    3.8939    0.7546    0.0000 C   0  0  1  0  0  0
    3.8990   -0.7455    0.0000 C   0  0  1  0  0  0
    5.2007   -1.4909    0.0000 O   0  0
    6.4972   -0.7364    0.0000 C   0  0  1  0  0  0
    6.4920    0.7636    0.0000 C   0  0  2  0  0  0
    5.1903    1.5091    0.0000 C   0  0  2  0  0  0
    5.1869    2.5091    0.0000 O   0  0
    7.7884    1.5181    0.0000 O   0  0
    7.7980   -1.4850    0.0000 C   0  0
    7.8010   -2.9850    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.3164   -2.2191    0.0000 C   0  0
    1.3163   -2.2193    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0  1  0  0  0
   -5.1962    1.5000    0.0000 C   0  0  2  0  0  0
   -6.6088    1.0136    0.0000 C   0  0
   -7.4983    2.2214    0.0000 C   0  0
   -6.6244    3.4406    0.0000 C   0  0  1  0  0  0
   -5.1962    3.0000    0.0000 C   0  0  1  0  0  0
   -3.8971    3.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -3.8971    5.2500    0.0000 O   0  0
   -7.1015    4.8609    0.0000 C   0  0  2  0  0  0
   -6.1085    5.9852    0.0000 C   0  0
   -8.5723    5.1594    0.0000 C   0  0
   -9.0502    6.5821    0.0000 C   0  0
  -10.5211    6.8805    0.0000 C   0  0
  -10.9989    8.3032    0.0000 C   0  0
  -12.4690    8.6015    0.0000 C   0  0
  -10.0060    9.4275    0.0000 C   0  0
   -7.5784    6.2831    0.0000 O   0  0
   -5.2920    0.5046    0.0000 C   0  0
   -4.7631    0.2500    0.0000 C   0  0
   -1.2990    2.2500    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  6
  7  8  1  0
  4  9  1  1
  3 10  1  6
  2 11  1  1
  1 12  1  6
 13 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 18 19  1  1
 17 20  1  6
 16 21  1  1
 21 22  1  0
 14 23  1  1
 24 23  1  6
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 29 30  1  0
 29 31  1  0
 28 32  1  6
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 38 37  1  6
 39 38  1  1
 39 35  1  0
 39 40  1  0
 40 41  1  0
 42 41  1  6
 42 27  1  0
 42 34  1  0
 40 43  1  6
 38 44  1  0
 44 45  1  1
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  3
 49 50  1  0
 49 51  1  0
 44 52  1  0
 35 53  1  1
 34 54  1  6
 27 55  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24157

> <plate>
PLATE 009

> <well>
G10

> <supplier_cmpd_name>
Ginsenoside Rg3

> <ctcr_id>
11535

> <supplier_cmpd_id>
T3402

> <smiles>
[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@]1([C@@]3(CC[C@@H]([C@H]3[C@@H](C[C@H]21)O)[C@](C)(CCC=C(C)C)O)C)C)C

> <pd_targets>
{KCNH2}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Potassium channels","Voltage-gated potassium channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Potassium channels","Voltage-gated potassium channels"}

> <pathway_reactome>
{"Muscle contraction","Cardiac conduction","Phase 3 - rapid repolarisation"}

> <broad_targets>
{KCNH2}

> <broad_moa>
{"angiogenesis inhibitor","apoptosis stimulant"}

> <synonyms>
{C20778,197G605,"Ginsenoside Rg3",14197-60-5,14197605,"(20S)-ginsenoside Rg3","(20S)ginsenoside Rg3",(20S)-Propanaxadiol,(20S)Propanaxadiol,20S-propanaxadiol,20Spropanaxadiol,"20(S)-Ginsenoside Rg3","
20(S)Ginsenoside Rg3",20(S)-Propanaxidiol,20(S)Propanaxidiol,UNII-227D367Y57,UNII227D367Y57,CHEMBL398412,CHEBI:67991,MFCD06410950,227D367Y57,20(S)-Ginsenoside-Rg3,20(S)GinsenosideRg3,T3402,T3812,20(R)
-Propanaxadiol}

> <pdid>
PD011952

> <targets>
{EGFR,Amyloid-²,COX,Endogenous Metabolite,NF-ºB,Potassium Channel,Sodium Channel}

> <classes>
{Angiogenesis,JAK/STAT signaling,Tyrosine Kinase/Adaptors,Immunology/Inflammation,Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease,Neuronal Signaling,NF-ºB}

> <pubchem_cids>
{9918693}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    6.4870   -5.2597    0.0000 C   0  0
    6.4915   -3.7597    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -5.1953    1.5031    0.0000 O   0  0
   -5.1932    3.0031    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.6012   -3.0008    0.0000 O   0  0
   -3.9013   -3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15  9  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 13  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 17 23  1  0
 16 24  1  0
 24 25  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24158

> <plate>
PLATE 009

> <well>
G11

> <supplier_cmpd_name>
Lysionotin

> <ctcr_id>
13214

> <supplier_cmpd_id>
T3381

> <smiles>
COc1ccc(cc1)c1cc(=O)c2c(o1)c(c(c(c2O)OC)O)OC

> <pd_targets>
{AKR1B1,MAPK14,MAPK10}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase,Kinase,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase MAPK family","CMGC protein kinase p38 subfamily","CMGC protein kinase JNK subfamily"}

> <pathway_chembl>
{Enzymes,"1.-.-.- Oxidoreductases","Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Mitogen-activated protein kinases (MAP kinases)","p38 subfamily","JNK subfamily"}

> <pathway_reactome>
{Metabolism,"Immune System","Metabolism of lipids","Innate Immune System","Metabolism of steroids","Toll-like Receptor Cascades","Metabolism of steroid hormones","Toll Like Receptor 5 (TLR5) Cascade",
"Pregnenolone biosynthesis","MyD88 cascade initiated on plasma membrane","MAP kinase activation","MAPK targets/ Nuclear events mediated by MAP kinases","Activation of the AP-1 family of transcription 
factors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Nevadensin,Lysionotin,152743-19-6,152743196,10176-66-6,10176666,Ethoxychelerythrine,CHEBI:7545,"4H-1-Benzopyran-4-one, 5,7-dihydroxy-6,8-dimethoxy-2-(4-methoxyphenyl)-","4H1Benzopyran4one, 5,7dihydro
xy6,8dimethoxy2(4methoxyphenyl)",nebadensin,"5,7-dihydroxy-6,8-dimethoxy-2-(4-methoxyphenyl)chromen-4-one","5,7dihydroxy6,8dimethoxy2(4methoxyphenyl)chromen4one","Nevadensin A",5,7-,7,T3381}

> <pdid>
PD056580

> <targets>
{Others}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{160921}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 40 45  0  0  0  0            999 V2000
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -3.0008    0.0000 C   0  0
   -1.3002   -3.7529    0.0000 C   0  0
   -1.3026   -5.2529    0.0000 C   0  0
   -2.6028   -6.0009    0.0000 C   0  0
   -3.9007   -5.2488    0.0000 C   0  0
   -3.8983   -3.7488    0.0000 C   0  0
   -5.2015   -5.9971    0.0000 C   0  0
   -5.2064   -7.4972    0.0000 C   0  0
   -6.5078   -8.2431    0.0000 C   0  0
   -6.5126   -9.7431    0.0000 O   0  0
   -7.8045   -7.4889    0.0000 C   0  0
   -9.1059   -8.2348    0.0000 C   0  0
  -10.4025   -7.4807    0.0000 C   0  0
  -10.3978   -5.9807    0.0000 C   0  0
   -9.0964   -5.2348    0.0000 C   0  0
   -7.7997   -5.9890    0.0000 C   0  0
   -6.4983   -5.2431    0.0000 O   0  0
  -11.6944   -5.2266    0.0000 O   0  0
   -9.1106   -9.7348    0.0000 O   0  0
    0.0000   -3.0050    0.0000 O   0  0
    6.4924   -3.7566    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13  7  1  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 11  1  0
 17 18  1  0
 15 19  1  0
 14 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 20  1  0
 24 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  2  3
 33 34  1  0
 34 35  2  3
 35 30  1  0
 35 36  1  0
 36 26  1  0
 33 37  1  0
 31 38  1  0
 21 39  1  0
  3 40  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24159

> <plate>
PLATE 009

> <well>
H2

> <supplier_cmpd_name>
Amentoflavone

> <ctcr_id>
11767

> <supplier_cmpd_id>
T3417

> <smiles>
C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O)O

> <pd_targets>
{HPGD,HTR2C,XDH,MAPT,VCP,OPRD1,BACE1,REP,PGF,ELANE,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,PLCG1,HTR1D,DRD3,THRB,KMT2A,MEN1,AMPC,NS1
,MCL1,PTPN1,MMP9,APP,ALDH1A1,SKA,VEGFA,MMP2,PLA2G2A}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Other cytosolic protein",Transporter,"Secreted protein","Ion channel","Transcription factor","Epigenetic regulator","Unclassified protein","Family A G protein-coupled rece
ptor",Oxidoreductase,"Primary active transporter",Protease,"Ligand-gated ion channel","Nuclear receptor",Reader,Hydrolase,Phosphatase,Kinase,"Small molecule receptor (family A GPCR)","Endoplasmic reti
cular retrotranslocon family","Peptide receptor (family A GPCR)","Aspartic protease","Serine protease","GABA-A receptor","Nuclear hormone receptor subfamily 1",Bromodomain,"Protein Phosphatase","Metal
lo protease","Monoamine receptor","Short peptide receptor (family A GPCR)","Aspartic protease AA clan","Serine protease PA clan","Nuclear hormone receptor subfamily 1 group A","Tyrosine protein phosph
atase","Metallo protease MAM clan","Serotonin receptor","Opioid receptor","Aspartic protease A1A subfamily","Serine protease S1A subfamily","Dopamine receptor","Nuclear hormone receptor subfamily 1 gr
oup A member 2","Metallo protease M10A subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","Eicosanoid turnover","G protein-coupled receptors","1.-.-.- Oxidoreductases","Peptidases and proteinases","Anti-infective targets","Glycerophospholipid turn
over","Nuclear hormone receptors","B-cell lymphoma 2 (Bcl-2) protein family",Phosphatases,"Prostaglandin synthases","5-Hydroxytryptamine receptors","Opioid receptors","AA: Aspartic (A) Peptidases","Vi
ral protein targets","PA: Serine (S) Peptidases","Phosphoinositide-specific phospholipase C","Dopamine receptors","1A. Thyroid hormone receptors","Protein tyrosine phosphatases non-receptor type (PTPN
)","MA: Metallo (M) Peptidases","Phospholipase A<sub>2</sub>","A1: Pepsin","Coronavirus (CoV) proteins","S1: Chymotrypsin","M10: Matrix metallopeptidase"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Neuronal System",Disease,"Metabolism of proteins","Immune System","Gene expression (Transcription)","Developmental Biology","Metabolism of lipids","Signaling by GPCR
","Metabolism of nucleotides","Transmission across Chemical Synapses","Infectious disease","Amyloid fiber formation","Signaling by Receptor Tyrosine Kinases","Innate Immune System","Post-translational
 protein modification","Cytokine Signaling in Immune system","RNA Polymerase II Transcription","Nervous system development","Biological oxidations","Biosynthesis of specialized proresolving mediators 
(SPMs)","GPCR ligand binding","Nucleobase catabolism","Neurotransmitter receptors and postsynaptic signal transmission","SARS-CoV Infections","Signaling by VEGF","Complement cascade","Leishmania infec
tion",SUMOylation,"Signaling by Interleukins","Generic Transcription Pathway","Axon guidance","Toll-like Receptor Cascades","Phase I - Functionalization of compounds","Phospholipid metabolism","Biosyn
thesis of DHA-derived SPMs","Class A/1 (Rhodopsin-like receptors)","Purine catabolism","Activation of NMDA receptors and postsynaptic events","SARS-CoV-1 Infection","VEGF ligand-receptor interactions"
,"Regulation of Complement cascade","Leishmania parasite growth and survival","SUMO E3 ligases SUMOylate target proteins","Interleukin-4 and Interleukin-13 signaling","Transcriptional Regulation by ME
CP2","EPH-Ephrin signaling","Toll Like Receptor 5 (TLR5) Cascade","Ethanol oxidation","Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors","Glycerophospholipid biosynthesis
","Biosynthesis of D-series resolvins","Amine ligand-binding receptors","Post NMDA receptor activation events","Attachment and Entry","Peptide ligand-binding receptors","SARS-CoV-1 Genome Replication 
and Transcription","VEGF binds to VEGFR leading to receptor dimerization","Anti-inflammatory response favouring Leishmania parasite infection","SUMOylation of intracellular receptors","MECP2 regulates
 neuronal receptors and channels","EPH-ephrin mediated repulsion of cells","MyD88 cascade initiated on plasma membrane","TFAP2 (AP-2) family regulates transcription of growth factors and their recepto
rs","Acyl chain remodelling of PC","Serotonin receptors","Activation of AMPK downstream of NMDARs","Replication of the SARS-CoV-1 genome","FCGR3A-mediated IL10 synthesis","Dopamine receptors","TAK1 ac
tivates NFkB by phosphorylation and activation of IKKs complex"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Amentoflavone,1617-53-4,1617534,Didemethyl-ginkgetin,Didemethylginkgetin,"3',8''-Biapigenin","3',8''Biapigenin",Amenthoflavone,UNII-9I1VC79L77,UNII9I1VC79L77,"I3,II8-biapigenin","I3,II8biapigenin",ML
S000574827,CHEBI:2631,9I1VC79L77,MFCD00017470,SMR000156235,Tridemethylsciadopitysin,SR-01000721725,SR01000721725,"NSC 295677",BIDD:PXR002,T3417}

> <pdid>
PD052453

> <targets>
{COX,COX-2,¦Ê-opioid receptor,CYP2C9,CYP3A4,PLA2,Apoptosis,Bacterial,Fungal,Reactive Oxygen Species,RSV}

> <classes>
{Endocrinology/Hormones,Immunology/Inflammation,Metabolism,GPCR/G Protein,Neuroscience,Anti-infection,Apoptosis,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{5281600}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 21 20  0  0  0  0            999 V2000
    2.6000    0.0000    0.0000 S   0  0
    2.6000   -1.5000    0.0000 O   0  0
    1.3011   -0.7502    0.0000 O   0  0
    1.3000    0.7500    0.0000 O   0  0
    0.0007    0.0004    0.0000 Na  0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.5000    0.7500    0.0000 O   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   20.7998    0.0000    0.0000 C   0  0
   22.0991    0.7496    0.0000 C   0  0
  1  2  2  0
  1  3  2  0
  1  4  1  0
  4  5  1  0
  1  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24160

> <plate>
PLATE 009

> <well>
H3

> <supplier_cmpd_name>
Sodium houttuyfonate

> <ctcr_id>
12348

> <supplier_cmpd_id>
T3603

> <smiles>
S(=O)(=O)(O([Na]))CC(=O)OCCCCCCCCCCCC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Sodium lauryl sulfoacetate",1847-58-1,1847581,Lathanol,"Lathanol LAL","Nacconol LAL","Acetic acid, sulfo-, 1-dodecyl ester, sodium salt","Acetic acid, sulfo, 1dodecyl ester, sodium salt",UNII-D0Y70F
2B9J,UNIID0Y70F2B9J,"Sodium 2-(dodecyloxy)-2-oxoethane-1-sulphonate","Sodium 2(dodecyloxy)2oxoethane1sulphonate","Sulfoacetic acid dodecyl ester S-sod","Sulfoacetic acid dodecyl ester Ssod",T3603,"Sod
ium houttuyfonate"}

> <pdid>

> <targets>
{MAPKs,NF-¦ÊB}

> <classes>
{MAPK,NF-¦ªb}

> <pubchem_cids>
{23668827}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.0114   -1.7530    0.0000 C   0  0
   -4.4013   -3.1233    0.0000 C   0  0
   -2.9095   -2.9665    0.0000 O   0  0
   -5.2818   -4.3363    0.0000 C   0  0
   -6.7736   -4.1795    0.0000 C   0  0
   -7.3837   -2.8092    0.0000 C   0  0
   -6.5020   -1.5957    0.0000 C   0  0
   -7.6553   -5.3931    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
    5.1937   -3.0093    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 13  1  0
 17 20  1  0
 12 21  1  0
 21 22  2  0
 21 23  1  0
 23  8  1  0
  6 24  1  0
  2 25  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24161

> <plate>
PLATE 009

> <well>
H4

> <supplier_cmpd_name>
Psoralidin

> <ctcr_id>
12598

> <supplier_cmpd_id>
T3399

> <smiles>
CC(=CCc1c(cc2c(c1)c1c(c3c(o1)cc(cc3)O)c(=O)o2)O)C

> <pd_targets>
{ALOX5AP}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein"}

> <pathway_chembl>
{"Other protein targets","Anti-infective targets","Viral protein targets","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{Disease,Metabolism,"Infectious disease","Metabolism of lipids","SARS-CoV Infections","Fatty acid metabolism","SARS-CoV-1 Infection","Arachidonic acid metabolism","SARS-CoV-1 Genome Replication and Tr
anscription","Synthesis of 5-eicosatetraenoic acids","Replication of the SARS-CoV-1 genome"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Psoralidin,18642-23-4,18642234,"3,9-Dihydroxy-2-prenylcoumestan","3,9Dihydroxy2prenylcoumestan",UNII-G16ZUQ069L,UNIIG16ZUQ069L,G16ZUQ069L,"3,9-dihydroxy-2-(3-methylbut-2-enyl)-(1)benzofuro(3,2-c)chro
men-6-one","3,9dihydroxy2(3methylbut2enyl)(1)benzofuro(3,2c)chromen6one","Psoralidin (5)",3,9-Dihydroxy-2-(3-methyl-2-butenyl)-6H-benzofuro(3,9Dihydroxy2(3methyl2butenyl)6Hbenzofuro(3,2-c)(1)benzopyra
n-6,2c)(1)benzopyran6,T3399}

> <pdid>
PD019002

> <targets>
{"Estrogen/progestogen Receptor",Akt,"Phosphatidylinositol 3-kinase",Bacterial,COX,Lipoxygenase,Notch,"Reactive Oxygen Species"}

> <classes>
{Cytoskeletal Signaling,Others,PI3K/Akt/mTOR signaling,Anti-infection,Immunology/Inflammation,Metabolic Enzyme/Protease,Neuronal Signaling,NF-ºB,Stem Cell/Wnt}

> <pubchem_cids>
{5281806}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 54 59  0  0  1  0            999 V2000
    8.5718    6.3515    0.0000 C   0  0
    7.1018    6.0533    0.0000 C   0  0
    6.1088    7.1775    0.0000 C   0  0
    6.6239    4.6306    0.0000 C   0  0
    7.6164    3.5047    0.0000 C   0  0
    7.1385    2.0820    0.0000 C   0  0
    8.1310    0.9562    0.0000 C   0  0  2  0  0  0
    9.1234   -0.1686    0.0000 C   0  0
    9.6013    1.2530    0.0000 O   0  0
    7.6539   -0.4642    0.0000 C   0  0  1  0  0  0
    6.2212   -0.9086    0.0000 C   0  0
    6.2011   -2.4085    0.0000 C   0  0
    7.6210   -2.8735    0.0000 C   0  0  2  0  0  0
    6.9437   -3.6092    0.0000 C   0  0
    8.5265   -1.6776    0.0000 C   0  0  2  0  0  0
   10.0149   -1.8639    0.0000 C   0  0  2  0  0  0
   10.9204   -0.6681    0.0000 O   0  0
   10.5978   -3.2460    0.0000 C   0  0
    9.6923   -4.4419    0.0000 C   0  0  1  0  0  0
    8.2039   -4.2556    0.0000 C   0  0  2  0  0  0
    7.2116   -4.1314    0.0000 C   0  0
    7.2984   -5.4514    0.0000 C   0  0
    7.8812   -6.8336    0.0000 C   0  0  2  0  0  0
    6.9728   -8.0282    0.0000 O   0  0
    5.4838   -7.8397    0.0000 C   0  0  2  0  0  0
    4.9056   -6.4556    0.0000 O   0  0
    3.4179   -6.2641    0.0000 C   0  0  2  0  0  0
    2.8423   -4.8781    0.0000 C   0  0
    3.7537   -3.6866    0.0000 O   0  0
    2.5083   -7.4569    0.0000 C   0  0  1  0  0  0
    1.0205   -7.2654    0.0000 O   0  0
    3.0864   -8.8410    0.0000 C   0  0  2  0  0  0
    2.1767  -10.0337    0.0000 O   0  0
    4.5741   -9.0324    0.0000 C   0  0  1  0  0  0
    5.1496  -10.4185    0.0000 O   0  0
    4.2378  -11.6105    0.0000 C   0  0  2  0  0  0
    2.7506  -11.4140    0.0000 O   0  0
    1.8368  -12.6035    0.0000 C   0  0
    2.4101  -13.9897    0.0000 C   0  0  1  0  0  0
    1.4963  -15.1792    0.0000 O   0  0
    3.8971  -14.1863    0.0000 C   0  0  2  0  0  0
    4.4704  -15.5724    0.0000 O   0  0
    4.8109  -12.9967    0.0000 C   0  0  1  0  0  0
    6.2980  -13.1934    0.0000 O   0  0
    9.3696   -7.0198    0.0000 C   0  0  2  0  0  0
   10.2751   -5.8240    0.0000 C   0  0  1  0  0  0
   11.1807   -4.6281    0.0000 C   0  0
   11.7635   -6.0103    0.0000 C   0  0
   12.3464   -7.3924    0.0000 C   0  0
   11.4409   -8.5882    0.0000 C   0  0  2  0  0  0
   12.0238   -9.9703    0.0000 O   0  0
    9.9525   -8.4020    0.0000 C   0  0
    8.4689   -8.1806    0.0000 C   0  0
   10.5677   -9.7700    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  7 10  1  0
 10 11  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  1
 15 13  1  1
 15 10  1  0
 15 16  1  0
 16 17  1  6
 16 18  1  0
 19 18  1  6
 19 20  1  0
 20 13  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
 23 24  1  1
 25 24  1  1
 25 26  1  0
 26 27  1  0
 27 28  1  1
 28 29  1  0
 27 30  1  0
 30 31  1  6
 30 32  1  0
 32 33  1  1
 32 34  1  0
 34 25  1  0
 34 35  1  6
 36 35  1  1
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  6
 39 41  1  0
 41 42  1  1
 41 43  1  0
 43 36  1  0
 43 44  1  6
 23 45  1  0
 45 46  1  0
 46 19  1  0
 46 47  1  6
 46 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  6
 50 52  1  0
 45 52  1  6
 52 53  1  0
 52 54  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24162

> <plate>
PLATE 009

> <well>
H5

> <supplier_cmpd_name>
Notoginsenoside R2

> <ctcr_id>
13361

> <supplier_cmpd_id>
T6S1587

> <smiles>
C/C(C)=C\CC[C@](C)(O)[C@H]6CC[C@]5(C)[C@@H]6[C@H](O)C[C@H]4[C@@]5(C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)[C@@H]3[C@]4(C)CC[C@H](O)C3(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Notoginsenoside R2",80418-25-3,80418253,"20(S)-Notoginsenoside R2","20(S)Notoginsenoside R2",C41H70O13,CHEMBL3357162,HY-N0909,HYN0909,8008AH,AKOS030526905,ZINC253387868,"20(S)-Notoginsenoside R2;Gin
senoside Ng-R2","20(S)Notoginsenoside R2;Ginsenoside NgR2",T6S1587}

> <pdid>
PD086943

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{21599925}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 32 35  0  0  1  0            999 V2000
    6.4870   -5.2597    0.0000 C   0  0
    6.4915   -3.7597    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -5.1953    1.5031    0.0000 O   0  0
   -5.1932    3.0039    0.0000 C   0  0  1  0  0  0
   -6.4896    3.7585    0.0000 C   0  0  1  0  0  0
   -6.4844    5.2585    0.0000 C   0  0  2  0  0  0
   -5.1828    6.0040    0.0000 C   0  0  1  0  0  0
   -3.8864    5.2495    0.0000 C   0  0  2  0  0  0
   -3.8916    3.7495    0.0000 O   0  0
   -2.5856    5.9981    0.0000 C   0  0
   -2.5825    7.4981    0.0000 O   0  0
   -5.1776    7.5040    0.0000 O   0  0
   -7.7809    6.0129    0.0000 O   0  0
   -7.7913    3.0130    0.0000 O   0  0
    6.4971   -0.7566    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  9  1  0
 14 15  2  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 12  1  0
 18 20  1  0
 21 20  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 25 27  1  1
 27 28  1  0
 24 29  1  6
 23 30  1  1
 22 31  1  6
  4 32  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24163

> <plate>
PLATE 009

> <well>
H6

> <supplier_cmpd_name>
Calycosin-7-O-beta-D-glucoside

> <ctcr_id>
12660

> <supplier_cmpd_id>
T3388

> <smiles>
COc1c(cc(cc1)c1coc2c(c1=O)ccc(c2)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O

> <pd_targets>
{TNF,IL2}

> <pathway_gtopdb>
{"Secreted protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Immune System","Gene expression (Transcription)","Cytokine Signaling in Immune system","RNA Polymerase II Transcription","Signaling by Interleukins","Generic Transcription Pathway","Interleukin-10 s
ignaling","Transcriptional regulation by RUNX1","RUNX1 and FOXP3 control the development of regulatory T lymphocytes (Tregs)"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ALYCOSIN7OBETADGLUCOSID,Calycosin-7-O-beta-D-glucoside,Calycosin7ObetaDglucoside,"Calycosin 7-O-glucoside","Calycosin 7Oglucoside",calycosin-7-O-beta-D-glucopyranoside,calycosin7ObetaDglucopyranoside
,20633-67-4,20633674,"Calycosin 7-o-beta-D-glucoside","Calycosin 7obetaDglucoside",UNII-247AW3A88C,UNII247AW3A88C,Calycosin-7-O-|A-D-glucoside,Calycosin7O|ADglucoside,CHEMBL3289608,CHEBI:86512,247AW3A
88C,Cal,T3388}

> <pdid>
PD052350

> <targets>
{MMP-2,MMP-9}

> <classes>
{Proteases/Proteasome}

> <pubchem_cids>
{5318267}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 21 21  0  0  1  0            999 V2000
    7.7794  -12.0187    0.0000 C   0  0
    7.7815  -10.5187    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0  1  0  0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3032    3.7490    0.0000 C   0  0
    6.4897   -5.2632    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 14 19  1  0
 19 20  1  0
  6 21  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24164

> <plate>
PLATE 009

> <well>
H7

> <supplier_cmpd_name>
6-Gingerol

> <ctcr_id>
11954

> <supplier_cmpd_id>
T3405

> <smiles>
CCCCC[C@@H](CC(=O)CCc1cc(c(cc1)O)OC)O

> <pd_targets>
{CYP2C19,CYP1A2,CYP2C9,CYP3A4,CYP2B6,CYP2C8,TRPA1,CYP2D6,CYP2A6,CYP2E1,HTR1A,LTA4H,TRPV1}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Membrane receptor","Cytochrome P450","Voltage-gated ion channel","Family A G protein-coupled receptor","Cytochrome P450 family 2","Cytochrome P450 family 1","Cytochrome P450 fam
ily 3","Transient receptor potential channel","Small molecule receptor (family A GPCR)","Cytochrome P450 family 2C","Cytochrome P450 family 1A","Cytochrome P450 family 3A","Cytochrome P450 family 2B",
"Cytochrome P450 family 2D","Cytochrome P450 family 2A","Cytochrome P450 family 2E","Monoamine receptor","Cytochrome P450 2C19","Cytochrome P450 1A1","Cytochrome P450 2C9","Cytochrome P450 3A4","Cytoc
hrome P450 2B6","Cytochrome P450 2C8","Cytochrome P450 2D6","Cytochrome P450 2A6","Cytochrome P450 2E1","Serotonin receptor",Protease,"Metallo protease","Metallo protease MAE clan","Metallo protease M
1 family"}

> <pathway_chembl>
{Enzymes,"Ion channels",Receptors,"Cytochrome P450","Voltage-gated ion channels","G protein-coupled receptors","CYP2 family: drug metabolising subset","CYP1 family","CYP3 family","Transient Receptor P
otential channels","5-Hydroxytryptamine receptors","Peptidases and proteinases","MA: Metallo (M) Peptidases","M1: Aminopeptidase N"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Signal Transduction","Biological oxidations","Metabolism of lipids","Ion channel transport","Signaling by GPCR","Phase I - Functionalization of compounds","
Biosynthesis of specialized proresolving mediators (SPMs)","Stimuli-sensing channels","GPCR ligand binding","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs","TRP chann
els","Class A/1 (Rhodopsin-like receptors)",Xenobiotics,"Biosynthesis of maresins","Amine ligand-binding receptors","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2
","Biosynthesis of maresin-like SPMs","Serotonin receptors","Biosynthesis of aspirin-triggered D-series resolvins"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{GINGERO,6-Gingerol,6Gingerol,23513-14-6,23513146,gingerol,(6)-Gingerol,(6)Gingerol,(S)-(+)-(6)Gingerol,(S)(+)(6)Gingerol,(S)-(6)-Gingerol,(S)(6)Gingerol,"3-Decanone, 5-hydroxy-1-(4-hydroxy-3-methoxyp
henyl)-, (5S)-","3Decanone, 5hydroxy1(4hydroxy3methoxyphenyl), (5S)",(S)-5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one,(S)5Hydroxy1(4hydroxy3methoxyphenyl)decan3one,(5S)-5-hydroxy-1-(4-hydroxy-3-
methoxyphenyl)-3,(5S)5hydroxy1(4hydroxy3methoxyphenyl)3,T3405}

> <pdid>
PD015674

> <targets>
{AMPK,Apoptosis}

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

> <pubchem_cids>
{442793}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 28 30  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    2.5981    3.0000    0.0000 O   0  0
    2.5981    1.5000    0.0000 C   0  0  1  0  0  0
    3.8994    0.7523    0.0000 O   0  0
    5.1981    1.5046    0.0000 C   0  0  1  0  0  0
    6.4998    0.7591    0.0000 C   0  0  1  0  0  0
    7.7962    1.5136    0.0000 C   0  0  2  0  0  0
    7.7910    3.0136    0.0000 C   0  0  1  0  0  0
    6.4894    3.7591    0.0000 C   0  0  2  0  0  0
    5.1929    3.0046    0.0000 O   0  0
    6.4872    5.2599    0.0000 C   0  0
    7.7848    6.0126    0.0000 O   0  0
    9.0874    3.7681    0.0000 O   0  0
    9.0978    0.7681    0.0000 O   0  0
    6.5050   -0.7409    0.0000 O   0  0
   -1.2982    3.7531    0.0000 C   0  0
   -2.5986    3.0053    0.0000 O   0  0
   -1.2961    5.2539    0.0000 O   0  0
   -2.5936    6.0066    0.0000 C   0  0
  2  1  1  6
  3  2  1  6
  3  4  1  0
  4  5  1  6
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  0
  4  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12  3  1  0
 12 13  1  1
 14 13  1  6
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 18 20  1  6
 20 21  1  0
 17 22  1  1
 16 23  1  6
 15 24  1  1
  9 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24165

> <plate>
PLATE 009

> <well>
H8

> <supplier_cmpd_name>
Morroniside

> <ctcr_id>
12662

> <supplier_cmpd_id>
T3414

> <smiles>
C[C@H]1[C@@H]2[C@H](CC(O1)O)C(=CO[C@H]2O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C(=O)OC

> <pd_targets>
{STAT3}

> <pathway_gtopdb>
{"Transcription factor"}

> <pathway_chembl>
{"Other protein targets","Transcription factors","STAT transcription factors"}

> <pathway_reactome>
{Disease,"Diseases of signal transduction by growth factor receptors and second messengers","Signaling by FGFR in disease","Signaling by FGFR1 in disease","FGFR1 mutant receptor activation","Signaling
 by cytosolic FGFR1 fusion mutants"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Morroniside,25406-64-8,25406648,MFCD00210532,X1190,406M648,Q-100325,Q100325,T3414}

> <pdid>
PD056622

> <targets>
{MMP-2,MMP-9}

> <classes>
{Proteases/Proteasome}

> <pubchem_cids>
{11304302}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 39 43  0  0  1  0            999 V2000
    9.2971    4.6579    0.0000 C   0  0
    8.0391    3.8409    0.0000 O   0  0
    8.1168    2.3421    0.0000 C   0  0
    9.4532    1.6608    0.0000 O   0  0
    6.8582    1.5246    0.0000 C   0  0
    6.9359    0.0258    0.0000 C   0  0  2  0  0  0
    5.5999    0.7078    0.0000 O   0  0
    8.2730   -0.6559    0.0000 C   0  0
    9.5324    0.1605    0.0000 C   0  0
   10.8695   -0.5212    0.0000 C   0  0
   12.1289    0.2951    0.0000 C   0  0
   13.3872    1.1116    0.0000 C   0  0
   12.0512    1.7931    0.0000 C   0  0
   13.4653   -0.3862    0.0000 O   0  0
    5.6765   -0.7905    0.0000 C   0  0
    5.7542   -2.2885    0.0000 O   0  0
    4.3394   -0.1088    0.0000 O   0  0
    3.0821   -0.9238    0.0000 C   0  0  1  0  0  0
    1.6852   -0.3846    0.0000 C   0  0  1  0  0  0
    1.3514    1.0778    0.0000 C   0  0
    2.5913    1.9239    0.0000 C   0  0
    2.4792    3.4197    0.0000 C   0  0
    3.5155    4.5031    0.0000 O   0  0
    2.8046    5.8240    0.0000 C   0  0
    1.3287    5.5562    0.0000 O   0  0
    1.1278    4.0705    0.0000 C   0  0
   -0.1116    3.2255    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 N   0  0
   -1.2172   -2.9891    0.0000 C   0  0
   -0.0039   -3.8711    0.0000 C   0  0
    1.2099   -2.9897    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0  2  0  0  0
    1.5613   -2.8152    0.0000 C   0  0
    3.0088   -2.4220    0.0000 C   0  0
    4.1745   -3.3632    0.0000 O   0  0
    3.9429   -4.8452    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  6 15  1  0
 15 16  2  0
 15 17  1  0
 18 17  1  6
 18 19  1  0
 19 20  1  6
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 22  2  0
 26 27  1  0
 27 28  2  0
 28 20  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 35 34  1  1
 35 19  1  0
 35 31  1  0
 35 36  1  0
 36 37  2  3
 37 18  1  0
 37 38  1  0
 38 39  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24166

> <plate>
PLATE 009

> <well>
H9

> <supplier_cmpd_name>
Homoharringtonine

> <ctcr_id>
4036

> <supplier_cmpd_id>
T3380

> <smiles>
COC(=O)C[C@](O)(CCCC(C)(C)O)C(=O)O[C@H]1[C@H]2c3cc4OCOc4cc3CCN5CCC[C@]25C=C1OC

> <pd_targets>
{RPL3,HTT,RORC,LEF,CYP3A4}

> <pathway_gtopdb>
{"Unclassified protein","Transcription factor",Enzyme,"Nuclear receptor",Protease,"Cytochrome P450","Nuclear hormone receptor subfamily 1","Metallo protease","Cytochrome P450 family 3","Nuclear hormon
e receptor subfamily 1 group F","Metallo protease MAE clan","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group F member 3","Metallo protease M34 family","Cytochrome P450 3A4"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Cytochrome P450","1F. Retinoic acid-related orphans","CYP3 family"}

> <pathway_reactome>
{"Developmental Biology","Nervous system development","Axon guidance","Signaling by ROBO receptors","Regulation of expression of SLITs and ROBOs","Gene expression (Transcription)",Disease,Metabolism,"
RNA Polymerase II Transcription","Infectious disease","Metabolism of lipids","Generic Transcription Pathway","Uptake and actions of bacterial toxins","Biosynthesis of specialized proresolving mediator
s (SPMs)","Transcriptional Regulation by MECP2","Transcriptional regulation by RUNX3","Uptake and function of anthrax toxins","Biosynthesis of DHA-derived SPMs","Regulation of MECP2 expression and act
ivity","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of maresins","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{RPL3}

> <broad_moa>
{"protein synthesis inhibitor"}

> <synonyms>
{homoharringtonine,"Omacetaxine mepesuccinate",Synribo,26833-87-4,26833874,Ceflatonin,Myelostat,CGX-635,CGX635,(-)-homoharringtonine,()homoharringtonine,Omapro,NSC-141633,NSC141633,UNII-6FG8041S5B,UNI
I6FG8041S5B,CHEBI:71019,C29H39NO9,"(2'R,3S,4S,5R)-(-)-homoharringtonine","(2'R,3S,4S,5R)()homoharringtonine",6FG8041S5B,NSC,T3380,758253,1416,SAM001246822,Homoharringtonine,CPD000469230}

> <pdid>
PD003333

> <targets>
{STAT3,STAT}

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

> <pubchem_cids>
{285033}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 28 30  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3092    5.2494    0.0000 C   0  0
    2.6108    5.9949    0.0000 C   0  0
    2.6160    7.4949    0.0000 O   0  0
    3.9072    5.2405    0.0000 C   0  0
    3.9020    3.7405    0.0000 C   0  0
    5.1976    2.9829    0.0000 C   0  0
    5.1903    1.4821    0.0000 C   0  0
    6.4859    0.7245    0.0000 C   0  0
    6.4808   -0.7755    0.0000 C   0  0
    7.7772   -1.5300    0.0000 C   0  0
    9.0789   -0.7845    0.0000 C   0  0
   10.3753   -1.5390    0.0000 O   0  0
    9.0841    0.7155    0.0000 C   0  0
    7.7877    1.4700    0.0000 C   0  0
    2.6004    2.9949    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 15  1  0
 12 22  2  0
 22  7  1  0
  5 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  1  6
 25 27  1  0
 27  3  1  0
 27 28  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24167

> <plate>
PLATE 009

> <well>
H10

> <supplier_cmpd_name>
Polydatin

> <ctcr_id>
5940

> <supplier_cmpd_id>
T3427

> <smiles>
OC[C@H]1O[C@@H](Oc2cc(O)cc(\C=C\c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O

> <pd_targets>
{MAPT,KDM4E,MAPK1,AKR1B1,PRKCZ,GAA,POLB}

> <pathway_gtopdb>
{"Other cytosolic protein","Epigenetic regulator",Enzyme,Eraser,Kinase,Oxidoreductase,Hydrolase,"Lysine demethylase","Protein Kinase","Jumonji domain-containing","CMGC protein kinase group","AGC prote
in kinase group","CMGC protein kinase MAPK family","AGC protein kinase PKC family","CMGC protein kinase ERK1","AGC protein kinase PKC iota subfamily"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","1.-.-.- Oxidoreductases","3.2.1.- Glycosidases","1.14.11.- Histone demethylases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","AGC: Co
ntaining PKA",PKG,"PKC families","Mitogen-activated protein kinases (MAP kinases)","Protein kinase C (PKC) family","ERK subfamily","Iota subfamily"}

> <pathway_reactome>
{"Neuronal System","Immune System",Metabolism,"Signal Transduction",Disease,"DNA Repair","Transmission across Chemical Synapses","Innate Immune System","Metabolism of lipids","Signaling by Nuclear Rec
eptors","Diseases of metabolism","Base Excision Repair","Neurotransmitter receptors and postsynaptic signal transmission","Toll-like Receptor Cascades","Metabolism of steroids","ESR-mediated signaling
","Diseases of carbohydrate metabolism","Resolution of Abasic Sites (AP sites)","Activation of NMDA receptors and postsynaptic events","Toll Like Receptor 5 (TLR5) Cascade","Metabolism of steroid horm
ones","Extra-nuclear estrogen signaling","Glycogen storage diseases","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Post NMDA receptor activation events","MyD88 cascad
e initiated on plasma membrane","Pregnenolone biosynthesis","Estrogen-stimulated signaling through PRKCZ","Glycogen storage disease type II (GAA)","PCNA-Dependent Long Patch Base Excision Repair","Act
ivation of AMPK downstream of NMDARs","MAP kinase activation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{ICAM1}

> <broad_moa>
{"ICAM1 expression inhibitor"}

> <synonyms>
{Polydatin,Piceid,65914-17-2,65914172,"65914 17 2",Trans-Piceid,TransPiceid,"Trans Piceid",27208-80-6,27208806,"27208 80 6","3,4,5-Trihydroxystilbene-3-beta-monoglucoside","3,4,5Trihydroxystilbene3bet
amonoglucoside",3,4,"5 Trihydroxystilbene 3 beta",S2391,SAM001246720,Quercetin(Sophoretin),CPD000466371}

> <pdid>
PD001688

> <targets>
{"PI3K / PKC / Src-bcr-Abl",Apoptosis,Autophagy,Mitophagy}

> <classes>
{Apoptosis,Autophagy}

> <pubchem_cids>
{5281718}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
    6.3990    0.0003    0.0000 Cl  0  5
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 N   0  3
   -5.1961   -1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 C   0  0
   -7.7942    3.0000    0.0000 C   0  0
   -9.2200    3.4635    0.0000 O   0  0
  -10.1017    2.2499    0.0000 C   0  0
   -9.2200    1.0364    0.0000 O   0  0
   -7.7942    1.5000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3032   -3.7490    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  7  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  2  0
 22 23  1  0
 23 24  2  0
 24 12  1  0
 24 16  1  0
  8 25  2  0
 25  4  1  0
 25 26  1  0
 26 27  1  0
M  CHG  2   1  -1  10   1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24168

> <plate>
PLATE 009

> <well>
H11

> <supplier_cmpd_name>
Chelerythrine chloride

> <ctcr_id>
551

> <supplier_cmpd_id>
T3419

> <smiles>
[Cl-].COc1ccc2c(c[n+](C)c3c2ccc4cc5OCOc5cc34)c1OC

> <pd_targets>
{PPARG,ACHE,RORC,FFP,CYP2C9,CYP1A2,P2RX7,CYP2C19,HIF1A,ALDH1A1,KMT2A,MEN1,CYP3A4,NFKB1,HSD17B10,MAPT,ALD,HPGD,MAOA,ATP2A1,PRKACA,PRKACB,PRKACG,PRKAR1A,PRKAR1B,PRKAR2A,PRKAR2B,TP53,BCL2L1,THRB,PRKCE,AL
OX15,LEF,TSHR,THPO,CHRM1,ALOX12,CYP2D6,PRKCA,BCHE,MAPK1,USP2,BLM,RAC1,BAD,LMNA,POLB,PMP22,GMNN,NPSR1,MTOR}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Ion channel","Epigenetic regulator","Other cytosolic protein",Transporter,"Membrane receptor","Unclassified protein","Other nuclear protein","Nuclear receptor",Hydrolas
e,Transferase,"Cytochrome P450","Ligand-gated ion channel",Oxidoreductase,Reader,"Primary active transporter","Other ion channel",Kinase,Protease,"Family A G protein-coupled receptor","Nuclear hormone
 receptor subfamily 1","Cytochrome P450 family 2","Cytochrome P450 family 1","P2X receptor",Bromodomain,"Cytochrome P450 family 3","P-type ATPase","Miscellaneous ion channel","Protein Kinase","Metallo
 protease","Peptide receptor (family A GPCR)","Small molecule receptor (family A GPCR)","Cysteine protease","Nuclear hormone receptor subfamily 1 group C","Nuclear hormone receptor subfamily 1 group F
","Cytochrome P450 family 2C","Cytochrome P450 family 1A","Cytochrome P450 family 3A","Calcium ATPase","Bcl-2 family","Nuclear hormone receptor subfamily 1 group A","AGC protein kinase group","Metallo
 protease MAE clan","Glycohormone receptor","Monoamine receptor","Cytochrome P450 family 2D","CMGC protein kinase group","Cysteine protease CA clan","Short peptide receptor (family A GPCR)","Atypical 
protein kinase group","Nuclear hormone receptor subfamily 1 group C member 3","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 2C9","Cytochrome P450 1A1","Cytochrome P450 2C19"
,"Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group A member 2","AGC protein kinase PKC family","Metallo protease M34 family","Acetylcholine receptor","Cytochrome P450 2D6","CMGC protei
n kinase MAPK family","Cysteine protease C19 family","Cysteine protease C1A family","Neuropeptide receptor","Atypical protein kinase PIKK family","AGC protein kinase PKC eta subfamily","AGC protein ki
nase PKC alpha subfamily","CMGC protein kinase ERK1","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels",Transporters,"Other protein targets","Nuclear hormone receptors","Acetylcholine turnover","Cytochrome P450","Ligand-gated ion channels","Eicosanoid turnover","Catecho
lamine turnover","P-type ATPases","Kinases (EC 2.7.x.x)","B-cell lymphoma 2 (Bcl-2) protein family","G protein-coupled receptors","Peptidases and proteinases","Chromatin modifying enzymes","1C. Peroxi
some proliferator-activated receptors","1F. Retinoic acid-related orphans","CYP2 family: drug metabolising subset","CYP1 family","P2X receptors","CYP3 family","Prostaglandin synthases","P2A P-type ATP
ases: Ca<sup>2+</sup>-ATPases","AGC: Containing PKA",PKG,"PKC families","1A. Thyroid hormone receptors",Lipoxygenases,"Glycoprotein hormone receptors","Acetylcholine receptors (muscarinic)","CMGC: Con
taining CDK",MAPK,GSK3,"CLK families","CA: Cysteine (C) Peptidases","2.1.1.43 Histone methyltransferases (HMTs)","Neuropeptide S receptor",Atypical,"Protein kinase A (PKA) family","Protein kinase C (P
KC) family","Mitogen-activated protein kinases (MAP kinases)","C19: Ubiquitin-specific protease","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Eta subfamily","Delta subfamily","ERK 
subfamily","FRAP subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,Disease,"Cellular responses to external stimuli","Immune System","Neuronal System",Hemostasis,"Cell Cycle","Metabolism of proteins","Signal Transduction",
"DNA Repair","Developmental Biology","Programmed Cell Death","RNA Polymerase II Transcription","Metabolism of lipids","Biological oxidations","Infectious disease","Cellular responses to stress","Cytok
ine Signaling in Immune system","Metabolism of amino acids and derivatives","Transmission across Chemical Synapses","Platelet homeostasis","Cell Cycle Checkpoints","Diseases of signal transduction by 
growth factor receptors and second messengers","Post-translational protein modification","Innate Immune System","Platelet activation","signaling and aggregation","Signaling by GPCR","DNA Double-Strand
 Break Repair","Nervous system development",Apoptosis,Mitotic,"Base Excision Repair","Generic Transcription Pathway","Phospholipid metabolism","Phase I - Functionalization of compounds","Leishmania in
fection","Cellular response to hypoxia","Biosynthesis of specialized proresolving mediators (SPMs)","Signaling by Interleukins","Branched-chain amino acid catabolism","Neurotransmitter receptors and p
ostsynaptic signal transmission","Platelet calcium homeostasis","G1/S DNA Damage Checkpoints","FLT3 signaling in disease",SUMOylation,"Fcgamma receptor (FCGR) dependent phagocytosis","Uptake and actio
ns of bacterial toxins","Platelet Aggregation (Plug Formation)","GPCR ligand binding","GPCR downstream signalling","Toll-like Receptor Cascades","Homology Directed Repair","Axon guidance","Intrinsic P
athway for Apoptosis","M Phase","Resolution of Abasic Sites (AP sites)","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Mitotic G1 phase and G1/S transition","Transcriptional Regulat
ion by MECP2","Glycerophospholipid biosynthesis","Transcriptional regulation by RUNX3","Cytochrome P450 - arranged by substrate type","Cell recruitment (pro-inflammatory response)","Oxygen-dependent p
roline hydroxylation of Hypoxia-inducible Factor Alpha","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","Interleukin-1 family signaling","Activation of NMDA receptors and postsynaptic events","
Amine Oxidase reactions","Reduction of cytosolic Ca++ levels","p53-Dependent G1/S DNA damage checkpoint","Signaling by FLT3 ITD and TKD mutants","SUMO E3 ligases SUMOylate target proteins","Role of ph
ospholipids in phagocytosis","Biosynthesis of DPA-derived SPMs","Uptake and function of anthrax toxins","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","G alpha (i) si
gnalling events","Toll Like Receptor 5 (TLR5) Cascade","Transcriptional Regulation by TP53","Transcriptional regulation by RUNX1","HDR through Homologous Recombination (HRR) or Single Strand Annealing
 (SSA)","Semaphorin interactions","Activation of BH3-only proteins","Mitotic Metaphase and Anaphase","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","G1/S Transition","M
ECP2 regulates transcription factors","Synthesis of PC","RUNX3 Regulates Immune Response and Cell Migration",Xenobiotics,"Purinergic signaling in leishmaniasis infection","Biosynthesis of maresins","I
nterleukin-1 signaling","Post NMDA receptor activation events","Biosynthesis of D-series resolvins","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","p53-Dependent G1 DNA Dam
age Response","STAT5 activation downstream of FLT3 ITD mutants","SUMOylation of intracellular receptors","Biosynthesis of DPAn-3 SPMs","Anti-inflammatory response favouring Leishmania parasite infecti
on","Amine ligand-binding receptors","Visual phototransduction","MyD88 cascade initiated on plasma membrane","Regulation of TP53 Activity","RUNX1 regulates genes involved in megakaryocyte differentiat
ion and platelet function","HDR through Homologous Recombination (HRR)","Sema4D in semaphorin signaling","Activation of BAD and translocation to mitochondria","Mitotic Anaphase","PCNA-Dependent Long P
atch Base Excision Repair","Activation of the pre-replicative complex","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of maresin-like SPMs","MAP3K8
 (TPL2)-dependent MAPK1/3 activation","Activation of AMPK downstream of NMDARs","Stabilization of p53","Biosynthesis of DPAn-3-derived protectins and resolvins","ADORA2B mediated anti-inflammatory cyt
okines production","Muscarinic acetylcholine receptors","Biosynthesis of DPAn-3-derived maresins","The phototransduction cascade","MAP kinase activation","Regulation of TP53 Expression and Degradation
","Homologous DNA Pairing and Strand Exchange","Sema4D mediated inhibition of cell attachment and migration","Nuclear Envelope (NE) Reassembly","Autodegradation of the E3 ubiquitin ligase COP1",Inacti
vation,"recovery and regulation of the phototransduction cascade","MAPK targets/ Nuclear events mediated by MAP kinases","Regulation of TP53 Degradation","Presynaptic phase of homologous DNA pairing a
nd strand exchange","Initiation of Nuclear Envelope (NE) Reformation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Chelerythrine hydrochloride","Chelerythrine chloride",3895-92-9,3895929,UNII-7IC98TZ0PZ,UNII7IC98TZ0PZ,"Chelerythrine (chloride)",7IC98TZ0PZ,CHEMBL258893,Chelerythrinechloride,1,2-dimethoxy-12-methy
l(1,2dimethoxy12methyl(1,3)benzodioxolo(5,6-c)phenanthridiniumchlorid,6c)phenanthridiniumchlorid,T3419,T6S0052,"EMD 220285",Chelerythrine,220285}

> <pdid>
PD038954

> <targets>
{Apoptosis,Autophagy,Bcl-2 Family,PKC}

> <classes>
{Apoptosis,Autophagy,Epigenetics,TGF-beta/Smad}

> <pubchem_cids>
{72311}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 52 59  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    2.7117   -1.2364    0.0000 C   0  0  2  0  0  0
    3.6011   -0.0285    0.0000 C   0  0  2  0  0  0
    2.7272    1.1906    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -2.5981    3.0000    0.0000 C   0  0  2  0  0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0  2  0  0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -6.4944    3.7531    0.0000 O   0  0
   -6.4923    5.2539    0.0000 C   0  0  1  0  0  0
   -7.7887    6.0085    0.0000 C   0  0  2  0  0  0
   -9.0895    5.2599    0.0000 O   0  0
  -10.3887    6.0114    0.0000 C   0  0  2  0  0  0
  -10.3845    7.5114    0.0000 O   0  0
  -11.6814    8.2651    0.0000 C   0  0  1  0  0  0
  -12.9826    7.5188    0.0000 C   0  0  2  0  0  0
  -12.9868    6.0188    0.0000 C   0  0  1  0  0  0
  -11.6899    5.2651    0.0000 C   0  0  1  0  0  0
  -11.6942    3.7651    0.0000 O   0  0
  -14.2880    5.2725    0.0000 O   0  0
  -14.2795    8.2725    0.0000 O   0  0
  -11.6741    9.7659    0.0000 C   0  0
  -10.3718   10.5104    0.0000 O   0  0
   -7.7835    7.5085    0.0000 C   0  0  2  0  0  0
   -6.4819    8.2540    0.0000 C   0  0  2  0  0  0
   -5.1854    7.4995    0.0000 C   0  0  2  0  0  0
   -5.1906    5.9995    0.0000 O   0  0
   -3.8846    8.2481    0.0000 C   0  0
   -3.8816    9.7481    0.0000 O   0  0
   -6.4767    9.7540    0.0000 O   0  0
   -9.0799    8.2629    0.0000 O   0  0
   -2.5981    0.0000    0.0000 C   0  0
    5.0231   -0.4999    0.0000 O   0  0
    5.0135   -1.9998    0.0000 C   0  0  1  0  0  0
    3.5840   -2.4542    0.0000 C   0  0  1  0  0  0
    3.1111   -3.8777    0.0000 C   0  0
    6.5326   -2.2868    0.0000 C   0  0
    7.0977   -3.6763    0.0000 C   0  0
    6.1770   -4.8604    0.0000 C   0  0  2  0  0  0
    4.6911   -4.6551    0.0000 C   0  0
    4.1260   -3.2657    0.0000 O   0  0
    6.7422   -6.2499    0.0000 C   0  0
    1.4428   -2.2431    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  6
  5  4  1  6
  5  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9  1  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  1
 12 13  1  0
  6 13  1  1
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 10  1  0
 15 18  1  6
 19 18  1  1
 19 20  1  0
 20 21  1  6
 22 21  1  1
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 27 28  1  6
 26 29  1  1
 25 30  1  6
 24 31  1  1
 31 32  1  0
 20 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 19  1  0
 35 37  1  1
 37 38  1  0
 34 39  1  1
 33 40  1  1
 10 41  1  6
  3 42  1  0
 43 42  1  1
 43 44  1  0
 44  2  1  0
 44 45  1  1
 43 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 43  1  0
 48 51  1  1
  1 52  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24169

> <plate>
PLATE 010

> <well>
A2

> <supplier_cmpd_name>
Timosaponin AIII

> <ctcr_id>
12408

> <supplier_cmpd_id>
T3395

> <smiles>
[C@]12([C@@H]3[C@H](C[C@H]1[C@H]1[C@H](CC2)[C@@]2([C@H](CC1)C[C@H](CC2)O[C@H]1[C@H](O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)[C@H]([C@H]([C@H](O1)CO)O)O)C)O[C@@]1([C@H]3C)CC[C@H](CO1)C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Ys-II,YsII,"Timosaponin A3",41059-79-4,41059794,CHEBI:66497,AKOS037514867,ZINC238809206,Q27135101,"Smilagenin 3-O-beta-D-glucopyranosyl-(1->2)-beta-D-galactopyranoside","Smilagenin 3ObetaDglucopyrano
syl(1>2)betaDgalactopyranoside",T3395,"Timosaponin AIII"}

> <pdid>
PD056598

> <targets>
{mTORC1}

> <classes>
{"PI3K/Akt/mTOR signaling"}

> <pubchem_cids>
{10628815}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 34 38  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0  1  0  0  0
   -5.1961   -1.5000    0.0000 C   0  0  1  0  0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -7.7942   -1.5000    0.0000 C   0  0
   -7.7942   -3.0000    0.0000 C   0  0  2  0  0  0
   -6.4952   -3.7500    0.0000 C   0  0  2  0  0  0
   -6.4952   -5.2500    0.0000 C   0  0
   -7.7942   -6.0000    0.0000 C   0  0  2  0  0  0
   -9.0932   -5.2501    0.0000 C   0  0  1  0  0  0
   -9.0933   -3.7501    0.0000 C   0  0
   -9.0579   -2.2505    0.0000 C   0  0
  -10.3743   -4.5304    0.0000 C   0  0
  -10.3923   -6.0001    0.0000 O   0  0
   -7.7942   -7.5000    0.0000 O   0  0
   -5.1961   -4.5000    0.0000 C   0  0
   -5.1962   -0.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 C   0  0
   -4.7631   -0.2500    0.0000 C   0  0
   -2.5988   -0.0004    0.0000 C   0  0
   -3.4651    0.4990    0.0000 O   0  0
   -2.5985   -1.0004    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 12 11  1  6
 12 13  1  0
 13  8  1  0
 13 14  1  0
 14 15  1  0
 16 15  1  6
 16 17  1  0
 17 12  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 21 22  1  0
 21 23  1  0
 20 24  1  6
 19 25  1  1
 17 26  1  6
 13 27  1  6
 28  9  1  1
 28  5  1  0
 28 29  1  0
 29  2  1  0
 29 30  1  6
  8 31  1  1
  5 32  1  6
 32 33  2  0
 32 34  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24170

> <plate>
PLATE 010

> <well>
A3

> <supplier_cmpd_name>
Corosolic acid

> <ctcr_id>
11485

> <supplier_cmpd_id>
T3391

> <smiles>
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]3[C@@]4(C[C@H]([C@@H](C3(C)C)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O

> <pd_targets>
{PYGM,PTPN1,RORC,PTPN6,PTPN2,SKA,HTT,AMY2,POLB,HSD11B1}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Unclassified protein",Transferase,Phosphatase,"Nuclear receptor",Kinase,Hydrolase,Oxidoreductase,"Protein Phosphatase","Nuclear hormone receptor subfamily 1","Tyrosine 
protein phosphatase","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,Receptors,Phosphatases,"Nuclear hormone receptors","3.2.1.- Glycosidases","1.-.-.- Oxidoreductases","Protein tyrosine phosphatases non-receptor type (PTPN)","1F. Retinoic acid-related orphans
"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Immune System","Digestion and absorption","DNA Repair","Metabolism of carbohydrates","RNA Polymerase II Transcription","Cytokine Signaling in Immune syst
em",Digestion,"Base Excision Repair","Metabolism of lipids","Glycogen metabolism","Generic Transcription Pathway","Interferon Signaling","Digestion of dietary carbohydrate","Resolution of Abasic Sites
 (AP sites)","Metabolism of steroids","Glycogen breakdown (glycogenolysis)","Transcriptional Regulation by MECP2","Transcriptional regulation by RUNX3","Interferon alpha/beta signaling","Interferon ga
mma signaling","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Metabolism of steroid hormones","MECP2 regulates neuronal receptors and channels","RUNX3 Regulates Immune
 Response and Cell Migration","Regulation of IFNA signaling","Regulation of IFNG signaling","Regulation of MECP2 expression and activity","PCNA-Dependent Long Patch Base Excision Repair","Glucocortico
id biosynthesis"}

> <broad_targets>
{HSD11B1,PTPN1}

> <broad_moa>
{"PKC inhibitor","protein tyrosine kinase inhibitor"}

> <synonyms>
{"Corosolic acid",4547-24-4,4547244,Glucosol,Corosolic-acid,Corosolicacid,"Corsolic acid","2alpha-Hydroxyursolic acid","2alphaHydroxyursolic acid","2-alpha-Hydroxyursolic acid",UNII-AMX2I57A98,UNIIAMX
2I57A98,"Colosolic acid",AMX2I57A98,CHEMBL391533,CHEBI:67895,"Colosic acid",(2alpha,3beta)-2,3beta)2,3-Dihydrox,3Dihydrox,T3391}

> <pdid>
PD052380

> <targets>
{FAK}

> <classes>
{Angiogenesis,"Cytoskeletal Signaling"}

> <pubchem_cids>
{6918774}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 41 45  0  0  1  0            999 V2000
    5.1828   -6.0130    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0  1  0  0  0
    2.5847   -6.0040    0.0000 C   0  0  1  0  0  0
    1.2883   -5.2495    0.0000 C   0  0  2  0  0  0
    1.2935   -3.7495    0.0000 C   0  0  2  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    3.8915   -3.7585    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -5.1953    1.5031    0.0000 O   0  0
   -5.1932    3.0039    0.0000 C   0  0  1  0  0  0
   -6.4896    3.7585    0.0000 C   0  0  1  0  0  0
   -6.4844    5.2585    0.0000 C   0  0  1  0  0  0
   -5.1828    6.0040    0.0000 C   0  0  2  0  0  0
   -3.8864    5.2495    0.0000 C   0  0  1  0  0  0
   -3.8916    3.7495    0.0000 O   0  0
   -2.5848    5.9950    0.0000 C   0  0
   -5.1776    7.5040    0.0000 O   0  0
   -7.7809    6.0129    0.0000 O   0  0
   -7.7913    3.0130    0.0000 O   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -5.1993   -3.0005    0.0000 C   0  0
   -6.4995   -3.7484    0.0000 C   0  0
   -7.7973   -2.9963    0.0000 C   0  0
   -9.0976   -3.7443    0.0000 O   0  0
   -7.7950   -1.4963    0.0000 C   0  0
   -6.4947   -0.7484    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -0.0030   -2.9951    0.0000 O   0  0
   -0.0133   -5.9950    0.0000 O   0  0
    2.5795   -7.5040    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  6
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 12  1  0
 18 19  2  0
 17 20  1  0
 21 20  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 25 27  1  6
 24 28  1  1
 23 29  1  6
 22 30  1  6
 16 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 37 31  1  0
 11 38  1  0
  5 39  1  1
  4 40  1  1
  3 41  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24171

> <plate>
PLATE 010

> <well>
A4

> <supplier_cmpd_name>
Kaempferitrin

> <ctcr_id>
11769

> <supplier_cmpd_id>
T3386

> <smiles>
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)Oc1cc(c2c(c1)oc(c(c2=O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)c1ccc(O)cc1)O)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Kaempferitrin,Lespenefril,Lespedin,Lespenephryl,"Kaempferol 3,7-dirhamnoside","Kaempferol 3,7dirhamnoside",482-38-2,482382,lespenephril,"Kaempferol 3,7-bisrhamnoside","Kaempferol 3,7bisrhamnoside",UN
II-VPV01U3R59,UNIIVPV01U3R59,Kaempferol-dirhamnoside,Kaempferoldirhamnoside,"kaempferol-3,7-O-alpha-L-dirhamnoside","kaempferol3,7OalphaLdirhamnoside",CHEMBL251766,VPV01U3R59,CHEBI:,T3386}

> <pdid>
PD019285

> <targets>
{"cell cycle arrest",PFK}

> <classes>
{"Cell Cycle/Checkpoint",Metabolism}

> <pubchem_cids>
{5486199}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 23 26  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.9095    2.9665    0.0000 O   0  0
   -4.4013    3.1233    0.0000 C   0  0
   -5.2819    4.3363    0.0000 C   0  0
   -6.7736    4.1795    0.0000 C   0  0
   -7.3837    2.8092    0.0000 C   0  0
   -6.5020    1.5956    0.0000 C   0  0
   -5.0114    1.7529    0.0000 C   0  0
   -8.8755    2.6523    0.0000 O   0  0
   -7.6553    5.3930    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13  6  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 12  1  0
 20 15  1  0
 18 21  1  0
 17 22  1  0
  5 23  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24172

> <plate>
PLATE 010

> <well>
A5

> <supplier_cmpd_name>
Wedelolactone

> <ctcr_id>
11955

> <supplier_cmpd_id>
T3384

> <smiles>
COc1cc(c2c(c1)oc(=O)c1c2oc2cc(c(cc12)O)O)O

> <pd_targets>
{KMT2A,MEN1,BLM,CBR1,THRB,RECQL,TDP1,RORC,FFP,REST,ALOX5,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,STX1,ALD,APEX1}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Transcription factor","Ion channel","Unclassified protein",Reader,Oxidoreductase,"Nuclear receptor",Hydrolase,Transferase,"Ligand-gated ion channel",Bromodomain,"Nuclea
r hormone receptor subfamily 1","GABA-A receptor","Nuclear hormone receptor subfamily 1 group A","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group A member 2",
"Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,Receptors,"Eicosanoid turnover","Nuclear hormone receptors","Prostaglandin synthases","1A. Thyroid hormone receptors","1F. Retinoic acid-related orphans",Lipoxygenases}

> <pathway_reactome>
{"DNA Repair",Metabolism,"Metabolism of proteins","Gene expression (Transcription)","DNA Double-Strand Break Repair","Metabolism of lipids","Post-translational protein modification","RNA Polymerase II
 Transcription","Base Excision Repair","Homology Directed Repair","Fatty acid metabolism",SUMOylation,"Nonhomologous End-Joining (NHEJ)","Generic Transcription Pathway","Biosynthesis of specialized pr
oresolving mediators (SPMs)","Resolution of Abasic Sites (AP sites)","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Arachidonic acid metabolism","SUMO E3 ligases SUMOyl
ate target proteins","Transcriptional regulation by RUNX3","Biosynthesis of DPA-derived SPMs","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","HDR through Homologous Rec
ombination (HRR)","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","SUMOylation of intracellular receptors","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of DPAn-3 SPMs","
PCNA-Dependent Long Patch Base Excision Repair","Homologous DNA Pairing and Strand Exchange","Biosynthesis of DPAn-3-derived 13-series resolvins","Presynaptic phase of homologous DNA pairing and stran
d exchange"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Wedelolactone,524-12-9,524129,"7-Methoxy-5,11,12-trihydroxy-coumestan","7Methoxy5,11,12trihydroxycoumestan",UNII-0K6L725GNS,UNII0K6L725GNS,"1,8,9-Trihydroxy-3-methoxycoumestan","1,8,9Trihydroxy3metho
xycoumestan",CHEMBL97453,0K6L725GNS,CHEBI:10037,MFCD07778564,"5,11,12-Trihydroxy-7-methoxycoumestan","5,11,12Trihydroxy7methoxycoumestan",1,8,9-trihydroxy-3-methoxy-(1)benz,9trihydroxy3methoxy(1)benz,
T3384}

> <pdid>
PD018300

> <targets>
{NF-¦ÊB}

> <classes>
{NF-¦ªb}

> <pubchem_cids>
{5281813}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 45 49  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0000    3.0000    0.0000 C   0  0  2  0  0  0
    1.2990    3.7500    0.0000 C   0  0  2  0  0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0  1  0  0  0
    0.0000    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    2.5800    4.4696    0.0000 C   0  0
    1.2638    6.7496    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    3.8971    3.7500    0.0000 O   0  0
   -1.2991    2.2500    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.3326   -2.9571    0.0000 C   0  0  1  0  0  0
   -0.6590   -4.0805    0.0000 C   0  0  1  0  0  0
   -0.1818   -5.5036    0.0000 O   0  0
    1.2889   -5.8026    0.0000 C   0  0  1  0  0  0
    1.7680   -7.2241    0.0000 C   0  0  1  0  0  0
    3.2385   -7.5201    0.0000 C   0  0  2  0  0  0
    4.2301   -6.3946    0.0000 C   0  0  1  0  0  0
    3.7511   -4.9731    0.0000 C   0  0  2  0  0  0
    2.2806   -4.6771    0.0000 O   0  0
    4.7456   -3.8490    0.0000 C   0  0
    6.2157   -4.1471    0.0000 O   0  0
    5.7006   -6.6905    0.0000 O   0  0
    3.7174   -8.9416    0.0000 O   0  0
    0.7764   -8.3497    0.0000 O   0  0
   -2.1306   -3.7857    0.0000 C   0  0
   -3.1224   -4.9121    0.0000 C   0  0
   -4.5940   -4.6173    0.0000 C   0  0
   -5.5858   -5.7437    0.0000 C   0  0
   -7.0566   -5.4490    0.0000 C   0  0
   -5.2660   -6.6912    0.0000 C   0  0
   -1.1379   -2.6591    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    2.1651    0.2500    0.0000 C   0  0
    2.2090   -0.3353    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10  4  1  0
  6 11  1  0
  6 12  1  0
  5 13  1  0
 13 14  1  0
 14  2  1  0
 13 15  1  1
  4 16  1  6
  3 17  1  6
 17 18  1  0
 19 18  1  1
 19  1  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 23 22  1  6
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
 27 29  1  6
 29 30  1  0
 26 31  1  1
 25 32  1  6
 24 33  1  1
 21 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  3
 37 38  1  0
 37 39  1  0
 21 40  1  6
 20 41  1  6
 41 42  1  0
 42  1  1  0
 18 43  1  6
  2 44  1  6
  1 45  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24173

> <plate>
PLATE 010

> <well>
A6

> <supplier_cmpd_name>
Ginsenoside F1

> <ctcr_id>
11770

> <supplier_cmpd_id>
T3401

> <smiles>
[C@@]12([C@]3([C@@H]([C@@]4([C@H](C([C@@H](O)CC4)(C)C)[C@H](C3)O)C)C[C@H]([C@@H]1[C@@H]([C@@](O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)(CCC=C(C)C)C)CC2)O)C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{PTGS2}

> <broad_moa>
{"NFkB pathway inhibitor","nitric oxide synthase inhibitor"}

> <synonyms>
{"Ginsenoside F1",53963-43-2,53963432,"20(S)-ginsenoside F1","20(S)ginsenoside F1",CHEBI:77150,GINSENOSIDEF1,MFCD06410947,"(20S)-ginsenoside F1","(20S)ginsenoside F1",CHEMBL584011,HY-N0598,HYN0598,"Gi
nsenoside F1, >=98 (HPLC)",s9299,ZINC49722871,AKOS037514665,CCG-270314,CCG270314,CS-3842,CS3842,Y0087,C20780,963G432,T3401}

> <pdid>
PD063504

> <targets>
{CYP3A4}

> <classes>
{Metabolism}

> <pubchem_cids>
{9809542}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 40 43  0  0  1  0            999 V2000
   -3.8109  -11.3760    0.0000 C   0  0
   -2.3446  -11.6924    0.0000 C   0  0
   -1.8859  -13.1205    0.0000 O   0  0
   -1.3373  -10.5798    0.0000 O   0  0
   -1.7962   -9.1509    0.0000 C   0  0
   -2.8035  -10.2623    0.0000 C   0  0
   -3.2625   -8.8345    0.0000 C   0  0
   -0.7889   -8.0383    0.0000 C   0  0
   -1.2479   -6.6094    0.0000 C   0  0
   -0.2405   -5.4968    0.0000 C   0  0
    1.2257   -5.8132    0.0000 O   0  0
   -0.6995   -4.0679    0.0000 C   0  0  2  0  0  0
   -2.1657   -3.7515    0.0000 C   0  0
    0.7668   -4.3843    0.0000 O   0  0
    0.3061   -2.9572    0.0000 C   0  0  1  0  0  0
    1.7979   -3.1140    0.0000 C   0  0  2  0  0  0
    2.5479   -4.4130    0.0000 O   0  0
    2.4080   -1.7436    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    2.6686   -0.1382    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0  2  0  0  0
   -2.5981    6.0000    0.0000 O   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
    1.2990    5.2500    0.0000 C   0  0
    2.5800    4.4696    0.0000 C   0  0
    1.2638    6.7496    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2146   -2.3802    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  6
 15 12  1  6
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  1
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  1  6
 26 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  2  0
 29 31  1  0
 31 24  1  0
 31 32  1  0
 31 33  1  0
 25 34  1  0
 34 21  1  0
 34 35  1  6
 34 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 15  1  0
 39 19  1  0
 39 40  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24174

> <plate>
PLATE 010

> <well>
A7

> <supplier_cmpd_name>
Cucurbitacin B

> <ctcr_id>
5521

> <supplier_cmpd_id>
T3404

> <smiles>
CC(=O)OC(C)(C)\C=C\C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Cucurbitacin B",6199-67-3,6199673,"Datisca principle B","Datiscn Principle B","1,2-Dihydro-alpha-elaterin","1,2Dihydroalphaelaterin",UNII-0115W5MABF,UNII0115W5MABF,0115W5MABF,CHEBI:3941,"CUCURBITACI
N R - DATISCA PRINCIPLE B","CUCURBITACIN R  DATISCA PRINCIPLE B",NSC49451,Cucurbitacin-B,CucurbitacinB,"Cucurbitacin B hydrate","Cucurbitacine (B)","NSC 49451","CUCURBITACIN B"}

> <pdid>
PD011564

> <targets>
{Apoptosis,Autophagy,Endogenous Metabolite,Integrin}

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

> <pubchem_cids>
{5281316}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 23 26  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0  1  0  0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    2.2500    0.0000 C   0  0
   -6.6219    3.4635    0.0000 C   0  0
   -7.0853    4.8901    0.0000 O   0  0
   -7.5036    2.2500    0.0000 O   0  0
   -6.6219    1.0365    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 11 10  1  1
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16  7  1  0
 16 11  1  0
 16 17  1  1
 13 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 12  1  0
  8 22  2  0
 22  4  1  0
 22 23  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24175

> <plate>
PLATE 010

> <well>
A8

> <supplier_cmpd_name>
Triptophenolide

> <ctcr_id>
223

> <supplier_cmpd_id>
T3393

> <smiles>
CC(C)c1ccc2c(CC[C@H]3C4=C(CC[C@]23C)C(=O)OC4)c1O

> <pd_targets>
{AR}

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

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

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX2","RUNX2 regulates bone development","RUNX2 regulates osteoblas
t differentiation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{74285-86-2,74285862,Tryptophenolide,Hypolide,Triptohenolide,(-)-triptophenolide,()triptophenolide,Spectrum_001722,Spectrum001722,Spectrum-001722,"Spectrum 001722",SpecPlus_000566,SpecPlus000566,SpecP
lus-000566,"SpecPlus 000566",Spectrum2_001618,Spectrum2001618,Spectrum2-001618,"Spectrum2 001618",Spectrum3_001928,Spectrum3001928,Spectrum3-001928,"Spectrum3 001928",Spectrum4_001660,Spectrum4001660,
Spectrum4-001660,"Spectrum4 001660",Spectrum5_000539,Spectrum5000539,Spectrum5-000539,"Spectrum5 000539","Hypolide (Triptophenolide)",BSPBio_003528,BSPBio003528,BSPBio-003528,"BSPBio 003528",KBioGR_00
,KBioGR00,KBioGR-00,"KBioGR 00",T3393,1504005,TRIPTOPHENOLIDE,Triptophenolide}

> <pdid>
PD000772

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{173273}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 25 24  0  0  0  0            999 V2000
   11.6982   -0.7323    0.0000 C   0  0
   10.4003   -1.4841    0.0000 N   0  3
   10.4029   -2.9841    0.0000 C   0  0
   11.7005   -2.2321    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 O   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3032    3.7490    0.0000 C   0  0
   15.5011    0.0000    0.0000 C   0  0
   14.2019   -0.7496    0.0000 N   0  0
   16.8004    0.7496    0.0000 S   0  5
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 18 19  1  0
 15 20  1  0
 14 21  1  0
 21 22  1  0
 23 24  3  0
 23 25  1  0
M  CHG  2   2   1  25  -1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24176

> <plate>
PLATE 010

> <well>
A9

> <supplier_cmpd_name>
Sinapine thiocyanate

> <ctcr_id>
12861

> <supplier_cmpd_id>
T3392

> <smiles>
C[N+](C)(C)CCOC(=O)/C=C/c1cc(c(cc1OC)O)OC.C(#N)[S-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{T3392,"Sinapine thiocyanate"}

> <pdid>

> <targets>
{P-gp?(P-glycoprotein)}

> <classes>
{"Membrane Transporter/Ion Channel"}

> <pubchem_cids>
{73554029}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 54 56  0  0  1  0            999 V2000
   -0.7801   -6.0207    0.0000 C   0  0
   -0.5245   -4.5427    0.0000 C   0  0
    0.8838   -4.0238    0.0000 C   0  0
    1.1378   -2.5556    0.0000 N   0  0
   -0.1220   -1.0216    0.0000 C   0  0
    0.8362    0.1336    0.0000 C   0  0  1  0  0  0
    0.3157    1.5413    0.0000 C   0  0  2  0  0  0
    1.2739    2.6965    0.0000 C   0  0  2  0  0  0
    0.7534    4.1042    0.0000 C   0  0  2  0  0  0
    1.7116    5.2593    0.0000 O   0  0
    3.1902    5.0068    0.0000 C   0  0
    4.1483    6.1609    0.0000 O   0  0
    3.7106    3.5991    0.0000 C   0  0  1  0  0  0
    5.1892    3.3466    0.0000 C   0  0  2  0  0  0
    5.7097    1.9389    0.0000 C   0  0  1  0  0  0
    4.7515    0.7837    0.0000 C   0  0  2  0  0  0
    5.2719   -0.6240    0.0000 C   0  0  2  0  0  0
    4.3138   -1.7792    0.0000 C   0  0
    2.8352   -1.5267    0.0000 C   0  0  1  0  0  0
    2.5550   -0.0531    0.0000 C   0  0
    5.7592   -2.0427    0.0000 C   0  0
    6.2025    0.5524    0.0000 O   0  0
    3.2743    0.5182    0.0000 O   0  0
    2.7648   -0.8935    0.0000 C   0  0  1  0  0  0
    3.2787   -2.3028    0.0000 C   0  0  1  0  0  0
    2.3153   -3.4525    0.0000 C   0  0  2  0  0  0
    0.8379   -3.1930    0.0000 C   0  0
    0.3239   -1.7838    0.0000 C   0  0  2  0  0  0
    1.2874   -0.6341    0.0000 O   0  0
   -1.1534   -1.5243    0.0000 C   0  0
    2.8324   -4.8614    0.0000 N   0  0
    4.3102   -5.1188    0.0000 C   0  0
    1.8710   -6.0128    0.0000 C   0  0
    4.7561   -2.5623    0.0000 O   0  0
    7.1882    1.6864    0.0000 C   0  0
    6.1454    4.5034    0.0000 O   0  0
    7.6254    4.2547    0.0000 C   0  0  1  0  0  0
    8.5828    5.4095    0.0000 C   0  0
   10.0615    5.1580    0.0000 C   0  0  1  0  0  0
   10.5830    3.7516    0.0000 C   0  0  2  0  0  0
    9.6258    2.5967    0.0000 C   0  0  1  0  0  0
    8.1470    2.8483    0.0000 O   0  0
   10.1473    1.1903    0.0000 C   0  0
   12.0618    3.5000    0.0000 O   0  0
    9.5057    6.5512    0.0000 C   0  0
   11.5144    4.8738    0.0000 O   0  0
   12.0365    3.4676    0.0000 C   0  0
    2.7524    2.4450    0.0000 C   0  0
   -0.7265    4.3538    0.0000 C   0  0
   -1.6828    3.1982    0.0000 C   0  0
    2.2043    3.8730    0.0000 C   0  0
    1.7613    1.2778    0.0000 O   0  0
   -1.1629    1.7938    0.0000 O   0  0
    2.3148   -0.1189    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19  4  1  0
 19 20  1  6
 17 21  1  1
 17 22  1  0
 16 23  1  6
 24 23  1  1
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 28 30  1  1
 26 31  1  1
 31 32  1  0
 31 33  1  0
 25 34  1  6
 15 35  1  6
 14 36  1  1
 37 36  1  1
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 37  1  0
 41 43  1  6
 40 44  1  1
 39 45  1  6
 39 46  1  0
 46 47  1  0
 13 48  1  1
  9 49  1  1
 49 50  1  0
  8 51  1  6
  8 52  1  0
  7 53  1  1
  6 54  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24177

> <plate>
PLATE 010

> <well>
A10

> <supplier_cmpd_name>
Gamithromycin

> <ctcr_id>
12108

> <supplier_cmpd_id>
T3629

> <smiles>
CCCN1C[C@@H]([C@H]([C@]([C@H](OC(=O)[C@@H]([C@H]([C@@H]([C@H]([C@](C[C@H]1C)(C)O)O[C@H]1[C@@H]([C@H](C[C@H](O1)C)N(C)C)O)C)O[C@H]1C[C@@]([C@H]([C@@H](O1)C)O)(C)OC)C)CC)(C)O)O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{antibacterial}

> <synonyms>
{Gamithromycin,145435-72-9,145435729,UNII-ZE856183S0,UNIIZE856183S0,ZE856183S0,"ML-1,709,460","ML1,709,460","Gamithromycin (USAN:INN)",CHEMBL2107342,C40H76N2O12,EX-A1349,EXA1349,7184AA,MFCD09954125,s5
328,ZINC169292837,CS-7858,CS7858,DB11416,DS-4441,DS4441,"Gamithromycin 100 microg/mL in Methanol",AC-32,AC32,T3629}

> <pdid>
PD056670

> <targets>
{Antibacterial,Antibiotic,Bacterial}

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

> <pubchem_cids>
{59364992}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 39 40  0  0  1  0            999 V2000
    2.5981    0.0000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2990   -3.7500    0.0000 C   0  0
    2.5981   -3.0000    0.0000 C   0  0
    3.8971   -3.7500    0.0000 C   0  0
    2.5981   -1.5000    0.0000 C   0  0  1  0  0  0
    3.8994   -0.7523    0.0000 C   0  0
    5.1981   -1.5045    0.0000 C   0  0
    6.4994   -0.7568    0.0000 C   0  0
    6.6372    0.7241    0.0000 C   0  0
    8.1044    1.0360    0.0000 C   0  0
    8.8544   -0.2631    0.0000 O   0  0
    7.8507   -1.3778    0.0000 C   0  0
    8.1539   -2.8468    0.0000 O   0  0
   -2.5793    0.0316    0.0000 C   0  0
   -1.2626   -2.2300    0.0000 C   0  0
   -2.5235   -3.0440    0.0000 O   0  0
   -2.4499   -4.5430    0.0000 C   0  0
   -1.1154   -5.2280    0.0000 O   0  0
   -3.7108   -5.3571    0.0000 C   0  0
   -3.6372   -6.8561    0.0000 C   0  0
   -4.8981   -7.6701    0.0000 C   0  0
   -4.8245   -9.1683    0.0000 O   0  0
   -6.2325   -6.9851    0.0000 O   0  5
   -2.5973    1.5031    0.0000 O   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -1.2948    3.7516    0.0000 O   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -3.8912    5.2578    0.0000 C   0  0
   -5.1894    6.0109    0.0000 C   0  0
   -5.1873    7.5109    0.0000 O   0  0
   -6.4898    5.2631    0.0000 O   0  0
   11.3544   -0.7368    0.0000 K   0  3
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12  2  1  0
 12 13  1  6
 13 14  2  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 15  1  0
 19 20  2  0
  6 21  1  1
  6 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
  5 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
M  CHG  2  30  -1  39   1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24178

> <plate>
PLATE 010

> <well>
A11

> <supplier_cmpd_name>
Dehydroandrographolide Succinate Potasium Salt

> <ctcr_id>
13294

> <supplier_cmpd_id>
T3667

> <smiles>
C[C@@]12CCC([C@@]([C@H]1CCC(=C)[C@H]2/C=C/C1=CCOC1=O)(C)COC(=O)CCC(=O)[O-])OC(=O)CCC(=O)O.[K+]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Dehydroandrographolide Succinate Potasium Salt",T3667}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{132399076}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 30 34  0  0  1  0            999 V2000
    2.6018   -5.9994    0.0000 C   0  0
    3.9008   -5.2492    0.0000 O   0  0
    3.9014   -3.7484    0.0000 C   0  0
    2.6012   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.8967   -0.7484    0.0000 C   0  0
    5.1969   -1.4963    0.0000 C   0  0
    6.4939   -0.7411    0.0000 O   0  0
    6.4894    0.7589    0.0000 C   0  0
    5.1993   -2.9963    0.0000 C   0  0
    6.4987   -3.7473    0.0000 O   0  0
    6.4990   -5.2473    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.3114    2.9665    0.0000 C   0  0
    1.8032    3.1233    0.0000 O   0  0
    2.4133    1.7530    0.0000 C   0  0
    3.8805    1.4410    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.7124   -4.0030    0.0000 O   0  0
   -3.1022   -5.3733    0.0000 C   0  0
   -1.6105   -5.2165    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10  3  1  0
 10 11  1  0
 11 12  1  0
 13  5  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  1
 16 17  1  0
 17 18  1  0
 14 18  1  1
 18 19  2  0
 15 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 24  2  0
 28 29  1  0
 29 30  2  0
 30 13  1  0
 30 22  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24179

> <plate>
PLATE 010

> <well>
B2

> <supplier_cmpd_name>
Picropodophyllin

> <ctcr_id>
742

> <supplier_cmpd_id>
T6943

> <smiles>
COc1cc(cc(OC)c1OC)[C@H]2[C@H]3[C@H](COC3=O)[C@@H](O)c4cc5OCOc5cc24

> <pd_targets>
{TUBB2B,TUBA1A,LMNA,HIF1A,CYP3A4,TUBA1B,TUBA1C,TUBA3C,TUBA3E,TUBA4A,TUBB,TUBB1,TUBB2A,TUBB3,TUBB4A,TUBB4B,TUBB6,TUBB8,E2,LEF,NR3C1,CYP2C19,NR0B1,CYP2C9,TUBB5,TOP2A,IGF1R,GMNN,NFO,NPSR1,MTOR}

> <pathway_gtopdb>
{"Structural protein","Other nuclear protein","Transcription factor",Enzyme,"Cytochrome P450",Protease,"Nuclear receptor",Isomerase,"Cytochrome P450 family 3","Metallo protease","Nuclear hormone recep
tor subfamily 3","Cytochrome P450 family 2","Nuclear hormone receptor subfamily 0","Cytochrome P450 family 3A","Metallo protease MAE clan","Nuclear hormone receptor subfamily 3 group C","Cytochrome P4
50 family 2C","Nuclear hormone receptor subfamily 0 group B","Cytochrome P450 3A4","Metallo protease M34 family","Nuclear hormone receptor subfamily 3 group C member 1","Cytochrome P450 2C19","Nuclear
 hormone receptor subfamily 0 group B member 1","Cytochrome P450 2C9",Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase InsR family","Unclassified protein","Membrane receptor"
,Hydrolase,"Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Atypical protein kinase group","Neuropeptide receptor","Atypical protein k
inase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","Cytochrome P450","Nuclear hormone receptors",Tubulins,"DNA topoisomerases","CYP3 family","Steroid hormone receptors","CYP2 family: drug metabolising subset"
,"0B. DAX-like receptors","3C. 3-Ketosteroid receptors","Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type II RTKs: Insulin receptor family","G pro
tein-coupled receptors","Kinases (EC 2.7.x.x)","Neuropeptide S receptor",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Cell Cycle","Cellular responses to external stimuli",Metabolism,Disease,"Gene expression (Transcription)",Mitotic,"Cellular responses to stress","Metabolism of lipids","Infectious disease","RNA Poly
merase II Transcription","Biological oxidations","M Phase","Cellular response to hypoxia","Biosynthesis of specialized proresolving mediators (SPMs)","Uptake and actions of bacterial toxins","Generic 
Transcription Pathway","Mitotic G2-G2/M phases","Phase I - Functionalization of compounds","Mitotic G1 phase and G1/S transition","Mitotic Metaphase and Anaphase","Oxygen-dependent proline hydroxylati
on of Hypoxia-inducible Factor Alpha","Biosynthesis of DHA-derived SPMs","Uptake and function of anthrax toxins","FOXO-mediated transcription","G2/M Transition","Cytochrome P450 - arranged by substrat
e type","Nuclear Receptor transcription pathway","G0 and Early G1","Mitotic Anaphase","Biosynthesis of maresins","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Centr
osome maturation",Xenobiotics,"Transcription of E2F targets under negative control by DREAM complex","Nuclear Envelope (NE) Reassembly","Biosynthesis of maresin-like SPMs","Loss of proteins required f
or interphase microtubule organization from the centrosome","CYP2E1 reactions","Sealing of the nuclear envelope (NE) by ESCRT-III","Initiation of Nuclear Envelope (NE) Reformation","Loss of Nlp from m
itotic centrosomes","Signal Transduction","Signaling by Receptor Tyrosine Kinases","Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)","IGF1R signaling cascade","IRS-related events tri
ggered by IGF1R","Leishmania infection","G1/S Transition","Leishmania parasite growth and survival","Transcriptional Regulation by TP53","Activation of the pre-replicative complex","Anti-inflammatory 
response favouring Leishmania parasite infection","Regulation of TP53 Activity","ADORA2B mediated anti-inflammatory cytokines production","Regulation of TP53 Expression and Degradation","Regulation of
 TP53 Degradation"}

> <broad_targets>
{IGF1R,TOP2A,TUBA4A,TUBB}

> <broad_moa>
{"microtubule inhibitor","tubulin polymerization inhibitor"}

> <synonyms>
{Picropodophyllin,Picropodophyllotoxin,477-47-4,477474,AXL1717,"Picropodophyllin (PPP)",(-)PPP,()PPP,"IGF-1R Inhibitor, PPP","IGF1R Inhibitor, PPP",UNII-0F35AOI227,UNII0F35AOI227,"AXL1717 (Picropodoph
yllotoxin)",NSC36407,CHEBI:75251,0F35AOI227,AXL-1717,NSC-36407,"cyclolignan PPP",picro,T6943,T3S0027,T1121,1504410,Podophyllotoxin,PICROPODOPHYLLOTOXIN}

> <pdid>
PD000047

> <targets>
{IGF-1R,Apoptosis}

> <classes>
{antineoplastic,10% cytotoxicity of podophyllotoxin,Apoptosis,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{72435}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 14 14  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -0.0093    6.0025    0.0000 C   0  0
   -2.6071    5.9984    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  5 11  2  0
 11 12  1  0
 12 13  2  0
 13  3  1  0
 13 14  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24180

> <plate>
PLATE 010

> <well>
B3

> <supplier_cmpd_name>
Vanillylacetone

> <ctcr_id>
4577

> <supplier_cmpd_id>
T6718

> <smiles>
COc1cc(CCC(C)=O)ccc1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{ZINGERONE,Vanillylacetone,122-48-5,122485,4-(4-Hydroxy-3-methoxyphenyl)butan-2-one,4(4Hydroxy3methoxyphenyl)butan2one,4-(4-Hydroxy-3-methoxyphenyl)-2-butanone,4(4Hydroxy3methoxyphenyl)2butanone,Zingi
berone,Gingerone,Zingherone,"Vanillyl acetone","2-Butanone, 4-(4-hydroxy-3-methoxyphenyl)-","2Butanone, 4(4hydroxy3methoxyphenyl)",(0)-Paradol,(0)Paradol,4-Hydroxy-3-m,4Hydroxy3m,T6718,S2371}

> <pdid>
PD010739

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{31211}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 17 17  0  0  1  0            999 V2000
    0.9482   -0.6335    0.0000 C   0  0
    0.0353   -1.7131    0.0000 C   0  0
    0.8687   -2.8770    0.0000 C   0  0
    2.0950   -1.8900    0.0000 C   0  0
    1.7839   -0.4226    0.0000 O   0  0
    3.5362   -2.2733    0.0000 C   0  0  2  0  0  0
    4.6854   -1.1925    0.0000 C   0  0
    4.7421    0.4039    0.0000 C   0  0
    6.0917    1.0585    0.0000 O   0  0
    3.4955    1.3169    0.0000 C   0  0  2  0  0  0
    2.2598    0.5847    0.0000 C   0  0
    0.7759    0.7608    0.0000 C   0  0
    3.5685    2.8151    0.0000 C   0  0
    3.8777   -3.7348    0.0000 C   0  0
    2.7837   -4.7610    0.0000 C   0  0
    5.3133   -4.1696    0.0000 C   0  0
   -1.4634   -1.6527    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12  1  1  0
 10 13  1  6
  6 14  1  6
 14 15  1  0
 14 16  1  0
  2 17  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24181

> <plate>
PLATE 010

> <well>
B4

> <supplier_cmpd_name>
Curdione

> <ctcr_id>
11775

> <supplier_cmpd_id>
T3411

> <smiles>
C\1=C(/CC(=O)[C@H](CC(=O)[C@H](CC1)C)C(C)C)\C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Curdione,Neocurdione,13657-68-6,13657686,"Germacr-1(10)-ene-5,8-dione","Germacr1(10)ene5,8dione",HY-N4243,HYN4243,AKOS030573581,ZINC100037270,CS-0032518,CS0032518,X1116,657C686,Q-100139,Q100139,"(3R,
6E,10S)-6,10-Dimethyl-3-propan-2-ylcyclodec-6-ene-1,4-dione","(3R,6E,10S)6,10Dimethyl3propan2ylcyclodec6ene1,4dione",T3411}

> <pdid>
PD063875

> <targets>
{CYP3A4}

> <classes>
{Metabolism}

> <pubchem_cids>
{10466651}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 11 11  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -3.8983   -0.7459    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  6
  7  8  1  0
  4  9  1  1
  3 10  1  6
  2 11  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24182

> <plate>
PLATE 010

> <well>
B5

> <supplier_cmpd_name>
1-Deoxynojirimycin

> <ctcr_id>
11876

> <supplier_cmpd_id>
T3675

> <smiles>
C1[C@@H]([C@H]([C@@H]([C@H](N1)CO)O)O)O

> <pd_targets>
{MGAM2,KLRB1A,TREH,SI,LCT,CBG-1,FUCA1,AGL,GANAB,GAA,MGAM,GLB1,TRES,BGLA,GBA,MAL12,GLA,GBA2,GBA3,LOX,GANC,MAN1,THRB,ALOX15,ALDH1A1,CYP2C19,LEF,KMT2A,MEN1,LACZ,AGLC,PYGL,PYGM,MAN2A1,SGA1,MAL62,MAN2C1,MA
NBA,MAN1B1}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,Hydrolase,Oxidoreductase,"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group A","Nuclear hormone
 receptor subfamily 1 group A member 2","Epigenetic regulator","Cytochrome P450",Protease,Reader,"Cytochrome P450 family 2","Metallo protease",Bromodomain,"Cytochrome P450 family 2C","Metallo protease
 MAE clan","Cytochrome P450 2C19","Metallo protease M34 family",Transferase}

> <pathway_chembl>
{Enzymes,"3.2.1.- Glycosidases","1.4.3.13 Lysyl oxidases",Receptors,"Nuclear hormone receptors","1A. Thyroid hormone receptors","Eicosanoid turnover","Cytochrome P450",Lipoxygenases,"CYP2 family: drug
 metabolising subset"}

> <pathway_reactome>
{Disease,"Metabolism of proteins",Metabolism,"Digestion and absorption","Extracellular matrix organization","Diseases of metabolism","Post-translational protein modification","Metabolism of carbohydra
tes","Infectious disease",Digestion,"Metabolism of lipids","Collagen formation","Diseases of carbohydrate metabolism","Asparagine N-linked glycosylation","Glycogen metabolism","SARS-CoV Infections","D
igestion of dietary carbohydrate","Sphingolipid metabolism","Assembly of collagen fibrils and other multimeric structures","Intestinal saccharidase deficiencies","Transport to the Golgi and subsequent
 modification","Glycogen breakdown (glycogenolysis)","SARS-CoV-1 Infection","Glycogen storage diseases","Glycosphingolipid metabolism","Crosslinking of collagen fibrils","N-glycan antennae elongation 
in the medial/trans-Golgi","Translation of structural proteins","Glycogen storage disease type II (GAA)","Reactions specific to the complex N-glycan synthesis pathway","Maturation of spike protein",SU
MOylation,"SUMO E3 ligases SUMOylate target proteins","SUMOylation of intracellular receptors","Biological oxidations","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functional
ization of compounds","Uptake and actions of bacterial toxins","Biosynthesis of DPA-derived SPMs","Ethanol oxidation","Cytochrome P450 - arranged by substrate type","Uptake and function of anthrax tox
ins","Biosynthesis of DPAn-3 SPMs",Xenobiotics,"Biosynthesis of DPAn-3-derived protectins and resolvins","CYP2E1 reactions","Biosynthesis of the N-glycan precursor (dolichol lipid-linked oligosacchari
de","LLO) and transfer to a nascent protein","Synthesis of substrates in N-glycan biosythesis","Sialic acid metabolism","SARS-CoV-2 Infection","Immune System","Innate Immune System","Neutrophil degran
ulation"}

> <broad_targets>
{MAN2A1}

> <broad_moa>
{"alpha mannosidase inhibitor"}

> <synonyms>
{DEOXYNOJIRIMYCI,1-DEOXYNOJIRIMYCIN,1DEOXYNOJIRIMYCIN,19130-96-2,19130962,DUVOGLUSTAT,Moranoline,deoxynojirimycin,"(2R,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol","(2R,3R,4R,5S)2(hydroxymethyl)
piperidine3,4,5triol","1,5-Deoxy-1,5-imino-D-mannitol","1,5Deoxy1,5iminoDmannitol",Moranolin,"1,5-Dideoxy-1,5-imino-D-glucitol","1,5Dideoxy1,5iminoDglucitol",UNII-FZ56898FLE,UNIIFZ56898FLE,C6H13NO4,D-
1-deo,D1deo,T3675,1-Deoxynojirimycin}

> <pdid>
PD007012

> <targets>
{¦Â-glycosidase}

> <classes>
{Others}

> <pubchem_cids>
{29435}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 17 19  0  0  1  0            999 V2000
   -1.1900   -1.3200    0.0000 C   0  0  1  0  0  0
    0.0000   -2.1700    0.0000 C   0  0
    1.1200   -1.3200    0.0000 C   0  0
    0.6800    0.0400    0.0000 C   0  0  2  0  0  0
   -0.7500    0.0400    0.0000 C   0  0  2  0  0  0
   -1.9900   -0.6700    0.0000 C   0  0
   -1.9900    0.7600    0.0000 C   0  0
   -3.2934    1.5055    0.0000 C   0  0
   -4.5899    0.7511    0.0000 C   0  0
   -3.2990    3.0055    0.0000 C   0  0
   -0.7500    1.4800    0.0000 C   0  0  2  0  0  0
   -1.7800    2.5000    0.0000 O   0  0
    0.6800    1.4800    0.0000 C   0  0
    1.9300    0.7600    0.0000 C   0  0
    3.4300    0.7600    0.0000 C   0  0
   -0.4900    0.5144    0.0000 O   0  0
   -2.6144   -1.7902    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  1  1  0
  5  6  1  1
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
  7 11  1  0
 11 12  1  0
 12  5  1  0
 11 13  1  0
 13 14  2  3
 14  4  1  0
 14 15  1  0
 11 16  1  1
  1 17  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24183

> <plate>
PLATE 010

> <well>
B6

> <supplier_cmpd_name>
Curcumenol

> <ctcr_id>
11776

> <supplier_cmpd_id>
T3669

> <smiles>
[C@@H]1(CC[C@@H]2[C@@]31CC(=C(C)C)[C@](O3)(C=C2C)O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Curcumenol,19431-84-6,19431846,(+)-Curcumenol,(+)Curcumenol,"BRN 3094585","5-beta-Guiaia-7(11),9-dien-8-alpha-ol, 5,8-epoxy-","5betaGuiaia7(11),9dien8alphaol, 5,8epoxy",DTXSID0058011,HMS3885G10,HY-N2
259,HYN2259,ZINC1648536,8078AH,s3874,AKOS030529143,CCG-266822,CCG266822,CS-0019588,CS0019588,431C846,Q-100237,Q100237,T3669}

> <pdid>
PD056700

> <targets>
{CYP450,Cytochrome P450}

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

> <pubchem_cids>
{167812}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 36 40  0  0  1  0            999 V2000
    2.1651   -0.2500    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 O   0  0
    1.2990   -3.7500    0.0000 C   0  0
    2.5981   -3.0000    0.0000 C   0  0
    2.5981   -1.5000    0.0000 C   0  0  1  0  0  0
    3.8971   -0.7500    0.0000 C   0  0
    5.1962   -1.5000    0.0000 C   0  0
    5.1962   -3.0000    0.0000 C   0  0  2  0  0  0
    3.8971   -3.7500    0.0000 C   0  0  2  0  0  0
    3.8971   -5.2500    0.0000 C   0  0
    5.1962   -6.0000    0.0000 C   0  0
    6.4952   -5.2500    0.0000 C   0  0
    7.7942   -6.0000    0.0000 O   0  0
    6.4952   -3.7500    0.0000 C   0  0
    6.4598   -2.2504    0.0000 C   0  0
    7.7763   -4.5303    0.0000 C   0  0
    5.1962   -7.5008    0.0000 C   0  0
    5.1962   -9.0008    0.0000 N   0  0
    2.5981   -4.5000    0.0000 C   0  0
    2.5981   -0.5000    0.0000 C   0  0
   -5.1781    0.0304    0.0000 C   0  0
   -3.8619   -2.2496    0.0000 C   0  0
   -2.5988   -0.0004    0.0000 C   0  0
   -3.4651    0.4990    0.0000 O   0  0
   -2.5985   -1.0004    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10  9  1  6
 10  5  1  0
 10 11  1  0
 11  2  1  0
 11 12  1  6
 12 13  2  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16  2  1  0
 16 17  1  0
 17 18  1  0
 19 18  1  1
 19 20  1  0
 20 15  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 19  1  0
 25 26  1  0
 25 27  1  0
 22 28  1  0
 28 29  3  0
 20 30  1  1
 16 31  1  1
  8 32  1  0
  8 33  1  0
  5 34  1  1
 34 35  2  0
 34 36  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24184

> <plate>
PLATE 010

> <well>
B7

> <supplier_cmpd_name>
Bardoxolone

> <ctcr_id>
13475

> <supplier_cmpd_id>
T2915

> <smiles>
C[C@@]12CC[C@]3(CCC(C[C@H]3[C@H]1C(=O)C=C1[C@]2(CC[C@@H]2[C@@]1(C=C(C(=O)C2(C)C)C#N)C)C)(C)C)C(=O)O

> <pd_targets>
{KEAP1,PPARG,NOS2}

> <pathway_gtopdb>
{"Unclassified protein","Transcription factor",Enzyme,"Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group C","Nuclear hormone receptor subfamily 1 gro
up C member 3"}

> <pathway_chembl>
{"Other protein targets",Receptors,Enzymes,"Kelch-like proteins","Nuclear hormone receptors","L-Arginine turnover","1C. Peroxisome proliferator-activated receptors","Nitric oxide synthases"}

> <pathway_reactome>
{"Immune System","Gene expression (Transcription)",Disease,"Adaptive Immune System","RNA Polymerase II Transcription","Infectious disease","Class I MHC mediated antigen processing & presentation","Gen
eric Transcription Pathway","Infection with Mycobacterium tuberculosis","Antigen processing: Ubiquitination & Proteasome degradation","Transcriptional Regulation by MECP2","Response of Mtb to phagocyt
osis","MECP2 regulates transcription factors","Suppression of phagosomal maturation","Inhibition of nitric oxide production"}

> <broad_targets>
{NOS2,PPARG}

> <broad_moa>
{"nuclear factor erythroid derived","like (NRF2) activator"}

> <synonyms>
{Bardoxolone,CDDO,218600-44-3,218600443,"RTA 401",RTA-401,RTA401,"2-cyano-3,12-dioxooleana-1,9(11)-dien-28-oic acid","2cyano3,12dioxooleana1,9(11)dien28oic acid",UNII-7HT68L8941,UNII7HT68L8941,7HT68L8
941,C31H41NO4,NSC711193,"bardoxolone RTA 401","Bardoxolone (USAN/INN)","Bardoxolone (USAN:INN)",cc-370,cc370,SCHEMBL954253,GTPL,T2915}

> <pdid>
PD012715

> <targets>
{Nrf2,Keap1-Nrf2}

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

> <pubchem_cids>
{400010}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 14 14  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    3.8912   -5.2570    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  3
 10  4  1  0
  9 11  1  0
  2 12  1  0
 12 13  1  0
 12 14  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24185

> <plate>
PLATE 010

> <well>
B8

> <supplier_cmpd_name>
L-Mimosine

> <ctcr_id>
3376

> <supplier_cmpd_id>
T6569

> <smiles>
NC(CN1C=CC(=O)C(=C1)O)C(O)=O

> <pd_targets>
{KDM4E,DOHH,TYR,PPO2,PPO1,SHMT1,CCL2}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Lysine demethylase","Jumonji domain-containing",Enzyme,"Membrane receptor",Oxidoreductase,Transferase,"Family A G protein-coupled receptor","Peptide receptor (family A 
GPCR)","Chemokine receptor","CC chemokine receptor"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","1.14.11.- Histone demethylases","1.-.-.- Oxidoreductases"}

> <pathway_reactome>
{"Metabolism of proteins",Metabolism,"Signal Transduction","Post-translational protein modification","Metabolism of amino acids and derivatives","Metabolism of vitamins and cofactors","Signaling by GP
CR","Gamma carboxylation","hypusine formation and arylsulfatase activation","Melanin biosynthesis","Metabolism of water-soluble vitamins and cofactors","GPCR ligand binding","Hypusine synthesis from e
IF5A-lysine","Metabolism of folate and pterines","Class A/1 (Rhodopsin-like receptors)","Peptide ligand-binding receptors","Chemokine receptors bind chemokines"}

> <broad_targets>
{CCL2,SHMT1,SHMT2,TYR}

> <broad_moa>
{"DNA replication inhibitor"}

> <synonyms>
{Mimosine,(+/-)-mimosine,(+/)mimosine,2116-55-4,2116554,10182-82-8,10182828,"2-amino-3-(3-hydroxy-4-oxopyridin-1(4H)-yl)propanoic acid","2amino3(3hydroxy4oxopyridin1(4H)yl)propanoic acid",NSC69188,NSC
159548,"2-amino-3-(3-hydroxy-4-oxopyridin-1-yl)propanoic acid","2amino3(3hydroxy4oxopyridin1yl)propanoic acid","1(4H)-Pyridinealanine, 3-hydroxy-4-oxo-","1(4H)Pyridinealanine, 3hydroxy4oxo",3-(3-Hydro
xy-4-oxopyridi,3(3Hydroxy4oxopyridi,T6569,1500869,L-Mimosine,MIMOSINE}

> <pdid>
PD001544

> <targets>
{}

> <classes>
{"depilatory agent"}

> <pubchem_cids>
{3862}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 10 11  0  0  0  0            999 V2000
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  3  1  0
  7 10  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24186

> <plate>
PLATE 010

> <well>
B9

> <supplier_cmpd_name>
Sesamol

> <ctcr_id>
13617

> <supplier_cmpd_id>
T3676

> <smiles>
C1Oc2c(O1)cc(cc2)O

> <pd_targets>
{CYP3A4}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450","Cytochrome P450 family 3","Cytochrome P450 family 3A","Cytochrome P450 3A4"}

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

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

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Sesamol,"1,3-Benzodioxol-5-ol","1,3Benzodioxol5ol",533-31-3,533313,"3,4-(Methylenedioxy)phenol","3,4(Methylenedioxy)phenol","3,4-Methylenedioxyphenol","3,4Methylenedioxyphenol","5-Hydroxy-1,3-benzodi
oxole","5Hydroxy1,3benzodioxole","3,4-Methylendioxyphenol","3,4Methylendioxyphenol","Methylene ether of oxyhydroquinone","2H-1,3-Benzodioxol-5-Ol","2H1,3Benzodioxol5Ol",MFCD00005827,Phenol,3,4-(methyl
,4(methyl,T3676}

> <pdid>
PD000473

> <targets>
{AMPK,Apoptosis}

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

> <pubchem_cids>
{68289}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981    3.0000    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17  7  1  0
 14 18  1  0
 12 19  1  0
  8 20  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24187

> <plate>
PLATE 010

> <well>
B10

> <supplier_cmpd_name>
Galangin

> <ctcr_id>
11489

> <supplier_cmpd_id>
T3668

> <smiles>
c1ccc(cc1)c1c(c(=O)c2c(cc(cc2o1)O)O)O

> <pd_targets>
{TIM23,CA4,CA7,BCHE,ACHE,CYP1A1,CYP2D6,ABCB1,LCK,XDH,DPP3,KMT2A,MEN1,ADORA1,CYP1B1,CYP1A2,MAPT,ABCB1A,FABG,CYP2C19,TIM10,TRPC5,CA12,MAOB,ADORA3,ADORA2A,CYP3A4,MAOA,ATP2A1,AURKB,CYP2C9,ADORA2B,CYP19A1}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,Transporter,"Epigenetic regulator","Membrane receptor","Other cytosolic protein","Ion channel",Lyase,Hydrolase,"Cytochrome P450","Primary active transporter",Kinase,Oxid
oreductase,Protease,Reader,"Family A G protein-coupled receptor","Voltage-gated ion channel","Cytochrome P450 family 1","Cytochrome P450 family 2","ATP-binding cassette","Protein Kinase","Metallo prot
ease",Bromodomain,"Small molecule receptor (family A GPCR)","Transient receptor potential channel","Cytochrome P450 family 3","P-type ATPase","Cytochrome P450 family 19","Cytochrome P450 family 1A","C
ytochrome P450 family 2D","ABCB subfamily","TK protein kinase group","Metallo protease MAE clan","Nucleotide-like receptor (family A GPCR)","Cytochrome P450 family 1B","Cytochrome P450 family 2C","Cyt
ochrome P450 family 3A","Calcium ATPase","Other protein kinase group","Cytochrome P450 family 19A","Cytochrome P450 1A1","Cytochrome P450 2D6","Tyrosine protein kinase Src family","Metallo protease M4
9 family","Adenosine receptor","Cytochrome P450 1B1","Cytochrome P450 2C19","Cytochrome P450 3A4","Other protein kinase AUR family","Cytochrome P450 2C9","Cytochrome P450 19A1"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Ion channels","Carbonic anhydrases","Acetylcholine turnover","Cytochrome P450","ATP-binding cassette transporter family","Catalytic receptors","1.-.-.- Oxidoreductases
","Peptidases and proteinases","G protein-coupled receptors","Voltage-gated ion channels","Catecholamine turnover","P-type ATPases","CYP1 family","CYP2 family: drug metabolising subset","ABCB subfamil
y","Receptor kinases","MA: Metallo (M) Peptidases","Adenosine receptors","Transient Receptor Potential channels","CYP3 family","P2A P-type ATPases: Ca<sup>2+</sup>-ATPases",CYP11,CYP17,CYP19,"CYP20 an
d CYP21 families","TK: Tyrosine kinase","M49: Dipeptidyl-peptidase III","Other protein kinases","Non-receptor tyrosine kinases (nRTKs)","Aurora kinase (Aur) family","Src family"}

> <pathway_reactome>
{"Transport of small molecules",Metabolism,Disease,"Signal Transduction","Neuronal System","Developmental Biology",Hemostasis,"Cell Cycle","O2/CO2 exchange in erythrocytes","Reversible hydration of ca
rbon dioxide","Metabolism of lipids","Biological oxidations","Abacavir transport and metabolism","Infectious disease","Metabolism of nucleotides","Signaling by GPCR","Transmission across Chemical Syna
pses","Nervous system development","Platelet homeostasis",Mitotic,"Erythrocytes take up carbon dioxide and release oxygen","Phospholipid metabolism","Phase I - Functionalization of compounds","Abacavi
r transmembrane transport","HIV Infection","Nucleobase catabolism","GPCR ligand binding","Neurotransmitter receptors and postsynaptic signal transmission","Axon guidance","Leishmania infection","Biosy
nthesis of specialized proresolving mediators (SPMs)","Platelet calcium homeostasis","M Phase","Glycerophospholipid biosynthesis","Cytochrome P450 - arranged by substrate type","Host Interactions of H
IV factors","Purine catabolism","Class A/1 (Rhodopsin-like receptors)","Activation of NMDA receptors and postsynaptic events","Netrin-1 signaling","Amine Oxidase reactions","Leishmania parasite growth
 and survival","Biosynthesis of DHA-derived SPMs","Reduction of cytosolic Ca++ levels","Mitotic Metaphase and Anaphase","Synthesis of PC",Xenobiotics,"The role of Nef in HIV-1 replication and disease 
pathogenesis","Nucleotide-like (purinergic) receptors","Endogenous sterols","Post NMDA receptor activation events","Role of second messengers in netrin-1 signaling","Biogenic amines are oxidatively de
aminated to aldehydes by MAOA and MAOB","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of maresins","Mitotic Anaphase","CYP2E1 reactions","Nef-mediates down modulat
ion of cell surface receptors by recruiting them to clathrin adapters","Adenosine P1 receptors","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Activation of AMPK downstream of NMD
ARs","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of maresin-like SPMs","Separation of Sister Chromatids","Nef Mediated CD4 Down-regulation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Galangin,548-83-4,548834,Norizalpinin,"3,5,7-Trihydroxyflavone","3,5,7Trihydroxyflavone","3,5,7-Trihydroxy-2-phenyl-4H-chromen-4-one","3,5,7Trihydroxy2phenyl4Hchromen4one","3,5,7-triOH-Flavone","3,5,
7triOHFlavone","3,5,7-Trihydroxy-2-phenyl-4-benzopyrone","3,5,7Trihydroxy2phenyl4benzopyrone","4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-phenyl-","4H1Benzopyran4one, 3,5,7trihydroxy2phenyl",3,5,7-trih
ydroxy-2-phenylch,7trihydroxy2phenylch,T3668}

> <pdid>
PD001197

> <targets>
{ERK,NF-¦ÊB}

> <classes>
{MAPK,NF-¦ªb}

> <pubchem_cids>
{5281616}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 14 14  0  0  0  0            999 V2000
    5.6807  -12.2821    0.0000 C   0  0
    4.8015  -11.0667    0.0000 C   0  0
    5.4139   -9.6965    0.0000 C   0  0
    4.5343   -8.4805    0.0000 C   0  0
    3.6547   -7.2645    0.0000 C   0  0
    2.7750   -6.0485    0.0000 C   0  0
    1.8954   -4.8324    0.0000 C   0  0
    1.0157   -3.6164    0.0000 C   0  0
    1.6281   -2.2462    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  3  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24188

> <plate>
PLATE 010

> <well>
B11

> <supplier_cmpd_name>
Atractylodin

> <ctcr_id>
11777

> <supplier_cmpd_id>
T3666

> <smiles>
C/C=C/C#CC#C/C=C/c1ccco1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Atractylodin,55290-63-6,55290636,"2-((1E,7E)-nona-1,7-dien-3,5-diynyl)furan","2((1E,7E)nona1,7dien3,5diynyl)furan",Atractydin,"2-((1E,7E)-Nona-1,7-dien-3,5-diyn-1-yl)furan-1-yl)furan","2((1E,7E)Nona1
,7dien3,5diyn1yl)furan1yl)furan","(E,E)-2-(1,7-Nonadiene-3,5-diynyl)furan","(E,E)2(1,7Nonadiene3,5diynyl)furan",CHEBI:80795,DTXSID901019940,BCP28324,HY-N0238,HYN0238,ZINC2572532,MFCD0,T3666}

> <pdid>
PD056696

> <targets>
{lipase,Others}

> <classes>
{Metabolism,Others}

> <pubchem_cids>
{5321047}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    2.5800    0.0305    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.6012    3.0008    0.0000 C   0  0
   -1.3035    3.7531    0.0000 O   0  0
   -3.9020    3.7494    0.0000 O   0  0
   -3.9051    5.2494    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
    1.2638   -2.2496    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  2  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 14 15  2  0
 15  5  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 14 20  1  0
  2 21  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24189

> <plate>
PLATE 010

> <well>
C2

> <supplier_cmpd_name>
Mollugin

> <ctcr_id>
11538

> <supplier_cmpd_id>
T3673

> <smiles>
CC1(C=Cc2c(O1)c1ccccc1c(c2C(=O)OC)O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Mollugin,Rubimaillin,55481-88-4,55481884,"Methyl 6-hydroxy-2,2-dimethyl-2H-benzo(h)chromene-5-carboxylate","Methyl 6hydroxy2,2dimethyl2Hbenzo(h)chromene5carboxylate","methyl 6-hydroxy-2,2-dimethylben
zo(h)chromene-5-carboxylate","methyl 6hydroxy2,2dimethylbenzo(h)chromene5carboxylate","CCRIS 6432",Rubimailin,"Mollugin,(S)",CHEMBL446008,SCHEMBL2115949,ZINC7267,T3673}

> <pdid>
PD056706

> <targets>
{HER2,JAK2}

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

> <pubchem_cids>
{124219}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 24 24  0  0  0  0            999 V2000
    7.5987   -1.1263    0.0000 O   0  0
    5.0987   -1.1263    0.0000 O   0  0
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -6.4971   -0.7525    0.0000 C   0  0
   -7.7950   -1.5046    0.0000 C   0  0
   -7.7926   -3.0046    0.0000 C   0  0
   -9.0904   -3.7567    0.0000 O   0  0
   -6.4923   -3.7525    0.0000 C   0  0
   -6.4900   -5.2525    0.0000 O   0  0
   -5.1945   -3.0005    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14  8  1  0
 14 15  2  0
 15  4  1  0
 12 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 23 16  1  0
 11 24  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24190

> <plate>
PLATE 010

> <well>
C3

> <supplier_cmpd_name>
Quercetin Dihydrate

> <ctcr_id>
557

> <supplier_cmpd_id>
T6630

> <smiles>
O.O.Oc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)O

> <pd_targets>
{CDK1,THRB,KMT2A,MEN1,USP2,RECQL,TSHR,FFP,LEF,ALOX15,CYP2C9,CYP1A2,HIF1A,HSD17B10,CYP3A4,KDM4E,GAA,POLB,FTL,AMPC,PTPN1,POL,FABZ,PIK3R1,FABI,CD38,MMP13,MPO,FLT3,PLAU,AURKB,XDH,LAP3,ACHE,NA,CSNK2A1,BCHE
,CA4,CA5A,CA5B,RET,CA1,MAPK14,MAPK10,EGFR,AKR1B1,HSD17B2,PIM1,ALOX5,ALOX12,PRSS1,PRSS2,PRSS3,AXL,NUAK1,EPHX2,PIK3CG,CA2,BACE1,CYP1B1,MAPT,CYP2C19,ALDH1A1,DPP3,CA3,PLK1,CYP1A1,CSNK2A2,CSNK2B,PMP22,ALD,
STAT6,CHRM1,CYP2D6,S,ADORA1,ADORA2A,PYGL,GLO1,ALK,DAPK1,NANH,ABCG2,AKR1C21,DPP4,HIF1AN,CA12,LPO,ELANE,MGAM,MGAM2,SI,IP6K2,CYP2C8,MAOB,PDE2A,PKN1,NEK2,UREB,MAPK1,CDK6,MMP2,MMP3,GSK3B,STK33,DRD4,AKR1A1,
CDK2,CYP19A1,APP,ELAVL3,MDH,GSK3A,FABG,MMP9,F2,SORD,HPGD,NPSR1,CALM1,GLR1,CDK5,ELAVL1,CTRB1,AKT1,NFKB1,APEX1,CELA1,REP,LCK,PREP,SRC,IPMK,ATP2A1,AVPR2,IGF1R,TOP2A,KDR,CA9,MMP12,NEK6,BLM,CAMK2B,PLA2G1B,
ABCB1,UREA,AMY1A,BRAF,SYK,LMNA,MAOA,PTGS1,PTGS2,CDK5R1,DDLB,MET,GALK1,DXR,PPO2,CTRC,CA7,CA14,KDM1A,CA6,PTK2,CA13,CSNK2A3,CCND1,CDK4,CCNB1,CCNB2,CCNB3,SLC16A1,CCR4,SLC2A2,ABCC4,PSMB5,GPR35,NOS2,NT5E,SL
C16A7,CXCR1,ABCC1,ADORA3,TRPC5,NOX4,SLC2A4,NQO2,CEBPB,NR1I2}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Epigenetic regulator","Membrane receptor","Unclassified protein","Other cytosolic protein",Transporter,"Other nuclear protein","Ion channel",Kinase,"Nuclear receptor",R
eader,Protease,"Family A G protein-coupled receptor",Transferase,Oxidoreductase,"Cytochrome P450",Eraser,Hydrolase,Phosphatase,Lyase,"Primary active transporter",Phosphodiesterase,Isomerase,Ligase,"El
ectrochemical transporter","Voltage-gated ion channel","Protein Kinase","Nuclear hormone receptor subfamily 1",Bromodomain,"Cysteine protease","Peptide receptor (family A GPCR)","Metallo protease","Cy
tochrome P450 family 2","Cytochrome P450 family 1","Cytochrome P450 family 3","Lysine demethylase","Protein Phosphatase","Serine protease","Aspartic protease","Small molecule receptor (family A GPCR)"
,"ATP-binding cassette","Phosphodiesterase 2","Cytochrome P450 family 19","P-type ATPase","SLC superfamily of solute carriers","Threonine protease","Transient receptor potential channel","CMGC protein
 kinase group","Nuclear hormone receptor subfamily 1 group A","Cysteine protease CA clan","Glycohormone receptor","Metallo protease MAE clan","Cytochrome P450 family 2C","Cytochrome P450 family 1A","C
ytochrome P450 family 3A","Jumonji domain-containing","Tyrosine protein phosphatase","Metallo protease MAM clan","TK protein kinase group","Serine protease PA clan","Other protein kinase group","Metal
lo protease MF clan","CAMK protein kinase group","Serine protease SC clan","Aspartic protease AA clan","Cytochrome P450 family 1B","Monoamine receptor","Cytochrome P450 family 2D","Nucleotide-like rec
eptor (family A GPCR)","TKL protein kinase group","ABCG subfamily","Phosphodiesterase 2A","AGC protein kinase group","Cytochrome P450 family 19A","Short peptide receptor (family A GPCR)","Calcium ATPa
se","ABCB subfamily","Lysine-specific demethylase","SLC16 family of monocarboxylate transporters","Chemokine receptor","SLC02 family of hexose and sugar alcohol transporters","ABCC subfamily","Threoni
ne protease PBT clan","Carboxylic acid receptor","Nuclear hormone receptor subfamily 1 group I","CMGC protein kinase CDK family","Nuclear hormone receptor subfamily 1 group A member 2","Cysteine prote
ase C19 family","Metallo protease M34 family","Cytochrome P450 2C9","Cytochrome P450 1A1","Cysteine protease C1A family","Cytochrome P450 3A4","Metallo protease M10A subfamily","Tyrosine protein kinas
e PDGFR family","Serine protease S1A subfamily","Other protein kinase AUR family","Metallo protease M17 family","Other protein kinase CK2 family","Tyrosine protein kinase Ret family","CMGC protein kin
ase MAPK family","Tyrosine protein kinase EGFR family","CAMK protein kinase PIM family","Tyrosine protein kinase Axl family","CAMK protein kinase CAMK1 family","Serine protease S33 family","Aspartic p
rotease A1A subfamily","Cytochrome P450 1B1","Cytochrome P450 2C19","Metallo protease M49 family","Other protein kinase PLK family","Acetylcholine receptor","Cytochrome P450 2D6","Adenosine receptor",
"TKL protein kinase STKR family","CAMK protein kinase DAPK family","Serine protease S9B subfamily","Cytochrome P450 2C8","AGC protein kinase PKN family","Other protein kinase NEK family","CMGC protein
 kinase GSK family","CAMK protein kinase unique family","Dopamine receptor","Cytochrome P450 19A1","Neuropeptide receptor","AGC protein kinase AKT family","Tyrosine protein kinase Src family","Serine 
protease S9A subfamily","Vasopressin and oxytocin receptor","Tyrosine protein kinase InsR family","Tyrosine protein kinase VEGFR family","CAMK protein kinase CAMK2 family","TKL protein kinase RAF fami
ly","Tyrosine protein kinase Syk family","Tyrosine protein kinase Met family","Tyrosine protein kinase Fak family","CC chemokine receptor","Threonine protease T1A subfamily","Kynurenic acid receptor",
"CXC chemokine receptor","Nuclear hormone receptor subfamily 1 group I member 2","CMGC protein kinase CDC2 subfamily","CMGC protein kinase p38 subfamily","CMGC protein kinase JNK subfamily","CAMK prot
ein kinase NuaK subfamily","TKL protein kinase STKR Type 1 subfamily","CMGC protein kinase ERK1","CMGC protein kinase CDK5 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets",Transporters,"Ion channels","Kinases (EC 2.7.x.x)","Nuclear hormone receptors","Peptidases and proteinases","G protein-coupled receptors","Eicosanoid turnove
r","Cytochrome P450","Chromatin modifying enzymes","3.2.1.- Glycosidases",Phosphatases,"Glycerophospholipid turnover","Abscisic acid receptor complex","1.-.-.- Oxidoreductases","Catalytic receptors","
Acetylcholine turnover","Carbonic anhydrases",Hydrolases,"Transcription factors","Anti-infective targets","ATP-binding cassette transporter family","Catecholamine turnover","Cyclic nucleotide turnover
/signalling","P-type ATPases","DNA topoisomerases","SLC superfamily of solute carriers","L-Arginine turnover","Adenosine turnover","Voltage-gated ion channels","NADPH oxidases","CMGC: Containing CDK",
MAPK,GSK3,"CLK families","1A. Thyroid hormone receptors","CA: Cysteine (C) Peptidases","Glycoprotein hormone receptors",Lipoxygenases,"CYP2 family: drug metabolising subset","CYP1 family","CYP3 family
","1.14.11.- Histone demethylases","Protein tyrosine phosphatases non-receptor type (PTPN)","Phosphatidylinositol kinases","MA: Metallo (M) Peptidases","Receptor kinases","PA: Serine (S) Peptidases","
MF: Metallo (M) Peptidases","CAMK: Calcium/calmodulin-dependent protein kinases","Lipid modifying kinases","AA: Aspartic (A) Peptidases","2.1.1.43 Histone methyltransferases (HMTs)","STAT transcriptio
n factors","Acetylcholine receptors (muscarinic)","Viral protein targets","Adenosine receptors","ABCG subfamily","SC: Serine (S) Peptidases",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)","AGC: C
ontaining PKA",PKG,"PKC families","Dopamine receptors",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","Prostaglandin synthases","Neuropeptide S receptor","P2A P-type ATPases: Ca<sup>2+</sup>-ATPases","V
asopressin and oxytocin receptors","Phospholipase A<sub>2</sub>","ABCB subfamily","SLC16 family of monocarboxylate transporters","Chemokine receptors","SLC2 family of hexose and sugar alcohol transpor
ters","ABCC subfamily","PB: Threonine (T) Peptidases","Orphan and other 7TM receptors","Nitric oxide synthases","Transient Receptor Potential channels",Cyclooxygenase,"1I. Vitamin D receptor-like rece
ptors","Cyclin-dependent kinase (CDK) family","C19: Ubiquitin-specific protease","M10: Matrix metallopeptidase","TK: Tyrosine kinase","S1: Chymotrypsin","Other protein kinases","M17: Leucyl aminopepti
dase","Mitogen-activated protein kinases (MAP kinases)","PIM family","CAMK-like (CAMKL) family",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","A1: Pepsin","M49: Dipeptidyl-peptidase III","Co
ronavirus (CoV) proteins","Death-associated kinase (DAPK) family","S9: Prolyl oligopeptidase","Protein kinase N (PKN) family","Glycogen synthase kinase (GSK) family","CAMK-unique family","Akt (Protein
 kinase B","PKB) family","CAMK2 family","TKL: Tyrosine kinase-like","Class I transporters","T1: Proteasome","Class A Orphans","CDK1 subfamily","Receptor tyrosine kinases (RTKs)","Aurora kinase (Aur) f
amily","Casein kinase 2 (CK2) family","p38 subfamily","JNK subfamily","NuaK subfamily","Polo-like kinase (PLK) family","NIMA (never in mitosis gene a)- related kinase (NEK) family","ERK subfamily","CD
K4 subfamily","GSK subfamily","CDK5 subfamily","Non-receptor tyrosine kinases (nRTKs)","RAF family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type XIV RTKs: RET","Type I RTKs: ErbB (epid
ermal growth factor) receptor family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Src family","Type II RTKs: Insuli
n receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Syk family","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Fak family"}

> <pathway_reactome>
{"Cell Cycle","Metabolism of proteins","Gene expression (Transcription)",Disease,Metabolism,"Cellular responses to external stimuli","DNA Repair","Vesicle-mediated transport","Immune System","Signal T
ransduction","Transport of small molecules","Developmental Biology","Neuronal System","Programmed Cell Death",Hemostasis,"Metabolism of RNA","Extracellular matrix organization",Mitotic,"Post-translati
onal protein modification","RNA Polymerase II Transcription","Infectious disease","Metabolism of lipids","Biological oxidations","Cellular responses to stress","Metabolism of amino acids and derivativ
es","Diseases of metabolism","Base Excision Repair","Membrane Trafficking","Diseases of signal transduction by growth factor receptors and second messengers","Metabolism of vitamins and cofactors","In
nate Immune System","Signaling by Receptor Tyrosine Kinases","Metabolism of nucleotides","O2/CO2 exchange in erythrocytes","Reversible hydration of carbon dioxide","Nervous system development","Cytoki
ne Signaling in Immune system","Signaling by GPCR","Amyloid fiber formation","Transmission across Chemical Synapses","Metabolism of carbohydrates","The citric acid (TCA) cycle and respiratory electron
 transport",Apoptosis,"Abacavir transport and metabolism","Peptide hormone metabolism","Platelet homeostasis","Signaling by Rho GTPases","Diseases of hemostasis","Processing of Capped Intron-Containin
g Pre-mRNA","Inositol phosphate metabolism","Degradation of the extracellular matrix","DNA Double-Strand Break Repair","Intracellular signaling by second messengers","Disorders of transmembrane transp
orters","Platelet activation","signaling and aggregation","SLC-mediated transmembrane transport","Regulation of mitotic cell cycle",SUMOylation,"Generic Transcription Pathway","Leishmania infection","
Uptake and actions of bacterial toxins","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Cellular response to hypoxia","Branched-chain amino acid
 catabolism","Diseases of carbohydrate metabolism","Resolution of Abasic Sites (AP sites)","trans-Golgi Network Vesicle Budding","Signaling by FGFR in disease","Metabolism of water-soluble vitamins an
d cofactors","ROS and RNS production in phagocytes","Signaling by Insulin receptor","Neutrophil degranulation","M Phase","Nucleobase catabolism","Phospholipid metabolism","Erythrocytes take up carbon 
dioxide and release oxygen","Axon guidance","Signaling by Interleukins","Toll-like Receptor Cascades","GPCR downstream signalling","Metabolism of steroids","FLT3 signaling in disease","Signaling by VE
GF","Neurotransmitter receptors and postsynaptic signal transmission","Mitotic G2-G2/M phases","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Cytosolic sensors of pathogen-associate
d DNA","GPCR ligand binding","SARS-CoV Infections","Glycogen metabolism","Pyruvate metabolism and Citric Acid (TCA) cycle","Caspase activation via extrinsic apoptotic signalling pathway","Abacavir tra
nsmembrane transport","Incretin synthesis",secretion,"and inactivation","Complement cascade","Interferon Signaling","Nitric oxide stimulates guanylate cyclase","RHO GTPase Effectors","Influenza Infect
ion","Mitotic G1 phase and G1/S transition","Phase II - Conjugation of compounds","Defects of contact activation system (CAS) and kallikrein/kinin system (KKS)","Fructose metabolism","mRNA Splicing","
HIV Infection","Signaling by NTRKs","Synthesis of IPs in the nucleus","Platelet calcium homeostasis","Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)","Collagen degradation","Homolog
y Directed Repair","Diseases of glycosylation","PIP3 activates AKT signaling","SLC transporter disorders","Response to elevated platelet cytosolic Ca2+","Infection with Mycobacterium tuberculosis","Fa
tty acid metabolism","Cellular hexose transport","Cellular Senescence","APC/C-mediated degradation of cell cycle proteins","SUMO E3 ligases SUMOylate target proteins","Transcriptional Regulation by TP
53","Leishmania parasite growth and survival","Uptake and function of anthrax toxins","Biosynthesis of DPA-derived SPMs","Cytochrome P450 - arranged by substrate type","Oxygen-dependent proline hydrox
ylation of Hypoxia-inducible Factor Alpha","Biosynthesis of DHA-derived SPMs","Glycogen storage diseases","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Golgi Associat
ed Vesicle Biogenesis","Transcriptional Regulation by MECP2","Signaling by FGFR1 in disease","Nicotinate metabolism","Transcriptional regulation by RUNX2","Events associated with phagocytolytic activi
ty of PMN cells","Insulin receptor signalling cascade","Mitotic Metaphase and Anaphase","Purine catabolism","Glycerophospholipid biosynthesis","RET signaling","Interleukin-12 family signaling","Toll L
ike Receptor 5 (TLR5) Cascade","G alpha (q) signalling events","Metabolism of steroid hormones","Signaling by FLT3 ITD and TKD mutants","VEGFA-VEGFR2 Pathway","PI Metabolism","Transcriptional regulati
on by RUNX1","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","G2/M Transition","STING mediated induction of host immune responses","Class A/1 (Rhodopsin-like receptors)","SA
RS-CoV-1 Infection","Glycogen breakdown (glycogenolysis)","Pyruvate metabolism","Caspase activation via Dependence Receptors in the absence of ligand",Synthesis,"and inactivation of Glucagon-like Pept
ide-1 (GLP-1)","Regulation of Complement cascade","Interferon alpha/beta signaling","Amine Oxidase reactions","cGMP effects","RHO GTPases activate PKNs","Virus Assembly and Release","Cobalamin (Cbl","
vitamin B12) transport and metabolism","G1 Phase","EPH-Ephrin signaling","Glutathione conjugation","Defective factor VIII causes hemophilia A","Fructose biosynthesis","mRNA Splicing - Major Pathway","
Interleukin-1 family signaling","Host Interactions of HIV factors","Signaling by NTRK1 (TRKA)","Reduction of cytosolic Ca++ levels","IGF1R signaling cascade","G0 and Early G1","Regulation of gene expr
ession by Hypoxia-inducible Factor","Mitotic Prophase","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Semaphorin interactions","Diseases associated with glycosylation p
recursor biosynthesis","PTEN Regulation","Parasite infection","Defective SLC16A1 causes symptomatic deficiency in lactate transport (SDLT)","Defective SLC2A2 causes Fanconi-Bickel syndrome (FBS)","Pla
telet degranulation","Response of Mtb to phagocytosis","Cell recruitment (pro-inflammatory response)","Arachidonic acid metabolism","Netrin-1 signaling","Senescence-Associated Secretory Phenotype (SAS
P)","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","SUMOylation of intracellular receptors","Regulation of TP53 Activity","Anti-inflammatory response favouring Leishman
ia parasite infection","Biosynthesis of DPAn-3 SPMs",Xenobiotics,"Biosynthesis of maresins","Glycogen storage disease type II (GAA)","PCNA-Dependent Long Patch Base Excision Repair","MECP2 regulates n
euronal receptors and channels","FGFR1 mutant receptor activation","RUNX2 regulates genes involved in cell migration","IRS-mediated signalling","Mitotic Anaphase","Synthesis of PC","Interleukin-12 sig
naling","MyD88 cascade initiated on plasma membrane","Gastrin-CREB signalling pathway via PKC and MAPK","Pregnenolone biosynthesis","Estrogen biosynthesis","STAT5 activation downstream of FLT3 ITD mut
ants","Synthesis of PIPs at the plasma membrane","Endogenous sterols","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Post NMDA receptor activation events","Ce
ntrosome maturation","STAT6-mediated induction of chemokines","Amine ligand-binding receptors","Translation of structural proteins","Nucleotide-like (purinergic) receptors","Biogenic amines are oxidat
ively deaminated to aldehydes by MAOA and MAOB","Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3","Assembly of Viral Components at the Budding Site","Cy
clin D associated events in G1","EPH-ephrin mediated repulsion of cells","SARS-CoV-1 Genome Replication and Transcription","Defective F8 cleavage by thrombin","Biosynthesis of D-series resolvins","Int
erleukin-1 signaling","The role of Nef in HIV-1 replication and disease pathogenesis","Signalling to ERKs","IRS-related events triggered by IGF1R","Transcription of E2F targets under negative control 
by DREAM complex","VEGFR2 mediated cell proliferation","Nuclear Envelope Breakdown","HDR through Homologous Recombination (HRR)","Acyl chain remodelling of PC","Sema4D in semaphorin signaling","Defect
ive GALK1 can cause Galactosemia II (GALCT2)","Regulation of PTEN gene transcription","Leishmania phagocytosis","Peptide ligand-binding receptors","Suppression of phagosomal maturation","Purinergic si
gnaling in leishmaniasis infection","Synthesis of Leukotrienes (LT) and Eoxins (EX)","Role of second messengers in netrin-1 signaling","APC/C:Cdc20 mediated degradation of mitotic proteins","Regulatio
n of TP53 Expression and Degradation","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of DPAn-3-derived protectins and resolvins","CYP2E1 reactions","Aromatic amines can be N-h
ydroxylated or N-dealkylated by CYP1A2","Biosynthesis of maresin-like SPMs","Signaling by cytosolic FGFR1 fusion mutants","PI3K Cascade","Separation of Sister Chromatids","Regulation of TP53 Activity 
through Phosphorylation","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","MAP kinase activation","EGFR Transactivation by Gastrin","Biosynthesis of DPAn-3-derived 
13-series resolvins","Biosynthesis of DPAn-3-derived maresins","Activation of AMPK downstream of NMDARs","Loss of proteins required for interphase microtubule organization from the centrosome","Muscar
inic acetylcholine receptors","Maturation of spike protein","Adenosine P1 receptors","Transport of HA trimer","NA tetramer and M2 tetramer from the endoplasmic reticulum to the Golgi Apparatus","Repli
cation of the SARS-CoV-1 genome","Dopamine receptors","TAK1 activates NFkB by phosphorylation and activation of IKKs complex","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS si
gnaling","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Signalling to RAS","Activation of NIMA Kinases N
EK9",NEK6,NEK7,"Homologous DNA Pairing and Strand Exchange","Prolonged ERK activation events","FCGR3A-mediated IL10 synthesis","Nuclear Envelope (NE) Reassembly","Sema4D mediated inhibition of cell at
tachment and migration","FCGR3A-mediated phagocytosis","Chemokine receptors bind chemokines","Inhibition of nitric oxide production","APC:Cdc20 mediated degradation of cell cycle proteins prior to sat
isfation of the cell cycle checkpoint","Regulation of TP53 Degradation","MAPK targets/ Nuclear events mediated by MAP kinases","Loss of Nlp from mitotic centrosomes","Ras activation upon Ca2+ influx t
hrough NMDA receptor","Nef Mediated CD4 Down-regulation","p38MAPK events","Presynaptic phase of homologous DNA pairing and strand exchange","ARMS-mediated activation","Initiation of Nuclear Envelope (
NE) Reformation","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","Activation of the AP-1 family of transcription factors","APC-Cdc20 mediated degradation of Nek2A","ERK/MAPK targets","ERKs are 
inactivated"}

> <broad_targets>
{ATP5A1,ATP5B,ATP5C1,HCK,HIBCH,PIK3CG,PIM1,STK17B,UGT3A1}

> <broad_moa>
{"polar auxin transport inhibitor"}

> <synonyms>
{"Quercetin dihydrate",6151-25-3,6151253,"2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one dihydrate","2(3,4dihydroxyphenyl)3,5,7trihydroxy4Hchromen4one dihydrate",MFCD00149487,"Quercetine di
hydrate","Quercetin (dihydrate)",UNII-53B03V78A6,UNII53B03V78A6,"3,3',4',5,7-Pentahydroxyflavone dihydrate","3,3',4',5,7Pentahydroxyflavone dihydrate","Quercetin dihydra",T6630,AC-1142,S2347,"Querceti
n Dihydrate","Quercetin 2H2O",Quercetin?2H2O}

> <pdid>
PD001643

> <targets>
{"PI 3-K",Others,Apoptosis,PI3K}

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

> <pubchem_cids>
{5284452}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 41 45  0  0  1  0            999 V2000
    3.8857   -3.7525    0.0000 C   0  0  1  0  0  0
    2.5893   -2.9980    0.0000 C   0  0  2  0  0  0
    1.2876   -3.7435    0.0000 O   0  0
    2.5945   -1.4980    0.0000 C   0  0  1  0  0  0
    3.8962   -0.7525    0.0000 C   0  0  2  0  0  0
    3.8984    0.7484    0.0000 O   0  0
    5.1988    1.4977    0.0000 C   0  0  2  0  0  0
    6.4987    0.7492    0.0000 C   0  0  2  0  0  0
    7.7969    1.5008    0.0000 C   0  0  1  0  0  0
    7.7951    3.0007    0.0000 C   0  0  2  0  0  0
    6.4952    3.7492    0.0000 O   0  0
    5.1969    2.9977    0.0000 C   0  0  1  0  0  0
    3.8975    3.7486    0.0000 C   0  0
    2.5982    2.9992    0.0000 C   0  0
    1.2995    3.7497    0.0000 C   0  0
    1.3001    5.2497    0.0000 C   0  0
    2.5994    5.9992    0.0000 C   0  0
    3.8982    5.2486    0.0000 C   0  0
    5.1975    5.9981    0.0000 O   0  0
    5.1981    7.4981    0.0000 C   0  0
    3.8994    8.2486    0.0000 C   0  0
    2.6000    7.4992    0.0000 C   0  0
    1.3013    8.2497    0.0000 O   0  0
    6.4981    8.2480    0.0000 C   0  0
    7.7981    7.4996    0.0000 C   0  0
    9.0963    8.2511    0.0000 C   0  0
    9.0945    9.7511    0.0000 C   0  0
    7.7946   10.4996    0.0000 C   0  0
    6.4964    9.7480    0.0000 C   0  0
   10.3927   10.5026    0.0000 O   0  0
    0.0013    6.0002    0.0000 O   0  0
    2.5976    1.4992    0.0000 O   0  0
    9.0955    3.7500    0.0000 C   0  0
   10.3944    2.9997    0.0000 O   0  0
    9.0968    0.7523    0.0000 O   0  0
    6.5005   -0.7508    0.0000 O   0  0
    5.1926   -1.5071    0.0000 O   0  0
    5.1873   -3.0071    0.0000 C   0  0  2  0  0  0
    6.4837   -3.7616    0.0000 C   0  0
    1.2981   -0.7435    0.0000 O   0  0
    3.8804   -5.2525    0.0000 O   0  0
  1  2  1  0
  2  3  1  6
  2  4  1  0
  4  5  1  0
  5  6  1  6
  7  6  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 12 13  1  6
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 17  1  0
 22 23  2  0
 20 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 27 30  1  0
 16 31  1  0
 14 32  1  0
 10 33  1  6
 33 34  1  0
  9 35  1  1
  8 36  1  6
  5 37  1  0
 37 38  1  0
 38  1  1  0
 38 39  1  6
  4 40  1  6
  1 41  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24191

> <plate>
PLATE 010

> <well>
C4

> <supplier_cmpd_name>
Vitexin-2''-O-rhamnoside

> <ctcr_id>
13248

> <supplier_cmpd_id>
T3671

> <smiles>
[C@@H]1([C@H](O)[C@@H]([C@H](O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2c2c(cc(c3c2oc(cc3=O)c2ccc(cc2)O)O)O)CO)O)O)O[C@@H]1C)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ITEXIN2''ORHAMNOSID,Vitexin-2-O-rhamnoside,Vitexin2Orhamnoside,64820-99-1,64820991,2''-O-Rhamnosylvitexin,2''ORhamnosylvitexin,Vitexin-2''-O-rhamnoside,Vitexin2''Orhamnoside,Rhamnosylvitexin,"Vitexin
 2-O-rhamnoside","Vitexin 2Orhamnoside",Apigenin-8-C-glucoside-2'-rhamnoside,Apigenin8Cglucoside2'rhamnoside,2-Rhamnosylvitexin,2Rhamnosylvitexin,SCHEMBL1954687,"vitexin 2''-O--L-rhamnoside","vitexin 
2''OLrhamnoside",MFCD0,T3671}

> <pdid>
PD056704

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{20055288}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 67 74  0  0  1  0            999 V2000
   -9.8785   -1.2799    0.0000 C   0  0
  -10.6159    0.0263    0.0000 C   0  0
   -9.8539    1.3170    0.0000 C   0  0
   -8.7906    1.7767    0.0000 C   0  0
   -7.6213    2.8080    0.0000 C   0  0  1  0  0  0
   -9.3949    5.3852    0.0000 C   0  0
   -9.0562    3.7760    0.0000 N   0  0
   -9.9666    2.2821    0.0000 C   0  0
   -7.2598    3.9925    0.0000 C   0  0
   -6.3969    4.7752    0.0000 C   0  0
   -5.0847    4.7896    0.0000 C   0  0
   -4.4469    5.9968    0.0000 N   0  0
   -5.4807    6.7939    0.0000 C   0  0
   -5.3783    7.9659    0.0000 C   0  0
   -6.4350    8.5643    0.0000 C   0  0
   -7.7902    7.7717    0.0000 C   0  0
   -7.7896    6.6020    0.0000 C   0  0
   -6.6978    6.0821    0.0000 C   0  0
   -4.6571    3.9977    0.0000 C   0  0  1  0  0  0
   -5.4925    3.1494    0.0000 C   0  0
   -3.4221    4.8504    0.0000 C   0  0
   -2.0670    4.2072    0.0000 O   0  0
   -3.5421    6.3465    0.0000 O   0  0
   -2.3077    7.1987    0.0000 C   0  0
   -4.0318    2.6323    0.0000 C   0  0
   -2.5657    2.5157    0.0000 C   0  0
   -1.9493    1.1329    0.0000 C   0  0
   -2.7823    0.0000    0.0000 C   0  0
   -4.2817    0.1000    0.0000 C   0  0
   -4.8982    1.4328    0.0000 C   0  0
   -6.3927    1.5708    0.0000 O   0  0
   -7.2597    0.3467    0.0000 C   0  0
   -1.9493   -1.2495    0.0000 N   0  0
   -2.4335   -2.6692    0.0000 C   0  0
   -0.5665   -0.7830    0.0000 C   0  0  1  0  0  0
    0.6997   -1.5161    0.0000 C   0  0  2  0  0  0
   -0.6257   -2.2184    0.0000 O   0  0
    2.0326   -0.7830    0.0000 C   0  0  2  0  0  0
    3.3301   -1.5369    0.0000 O   0  0
    3.3273   -3.0377    0.0000 C   0  0
    2.4602   -3.5358    0.0000 C   0  0
    4.6244   -3.7910    0.0000 O   0  0
    2.0326    0.6831    0.0000 C   0  0  2  0  0  0
    3.3312   -0.0685    0.0000 C   0  0
    4.1981    0.4300    0.0000 C   0  0
    3.2821    1.3995    0.0000 C   0  0
    3.2821    2.8989    0.0000 C   0  0
    1.5328    3.8485    0.0000 C   0  0
    0.4165    2.8656    0.0000 N   0  0
   -1.0329    3.0488    0.0000 C   0  0
   -1.6660    1.6994    0.0000 C   0  0
   -0.5665    0.6997    0.0000 C   0  0  2  0  0  0
    0.7331    1.4328    0.0000 C   0  0  2  0  0  0
    1.9918   -2.2373    0.0000 C   0  0
    1.9807   -3.2373    0.0000 O   0  0
    3.3001   -1.5018    0.0000 O   0  0
    4.5909   -2.2657    0.0000 C   0  0
   11.0251    4.2614    0.0000 O   0  0
   11.0251    2.7614    0.0000 C   0  0
    9.7251    2.0114    0.0000 C   0  0
    9.7251    0.5114    0.0000 O   0  0
    8.4251    2.7614    0.0000 C   0  0
    8.4251    4.2614    0.0000 O   0  0
    7.1258    2.0119    0.0000 O   0  0
   12.3251    2.0114    0.0000 C   0  0
   12.3251    0.5114    0.0000 O   0  0
   13.6244    2.7610    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 10  1  0
 18 13  1  0
 11 19  1  0
 19 20  1  0
 20  5  1  0
 19 21  1  6
 21 22  2  0
 21 23  1  0
 23 24  1  0
 19 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 30 31  1  0
 31 32  1  0
 28 33  1  0
 33 34  1  0
 35 33  1  6
 35 36  1  0
 36 37  1  1
 36 38  1  0
 38 39  1  1
 39 40  1  0
 40 41  1  0
 40 42  2  0
 38 43  1  0
 43 44  1  6
 44 45  1  0
 43 46  1  0
 46 47  2  3
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 52 51  1  1
 52 27  1  0
 52 35  1  0
 52 53  1  0
 53 43  1  0
 53 49  1  1
 36 54  1  0
 54 55  2  0
 54 56  1  0
 56 57  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 60 62  1  0
 62 63  1  0
 62 64  2  0
 59 65  1  0
 65 66  1  0
 65 67  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24192

> <plate>
PLATE 010

> <well>
C5

> <supplier_cmpd_name>
Vinorelbine Tartrate

> <ctcr_id>
1173

> <supplier_cmpd_id>
T6213

> <smiles>
CCC1=C[C@H]2CN(C1)Cc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(C)=O)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC.OC(C(O)C(O)=O)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"VINORELBINE BITATRATE",MLS001401463,HMS2051D08,CCG-101008,CCG101008,NC00258,SMR000469210,AB01274128-01,AB0127412801,T6213,SAM001246780,"Vinorelbine Tartrate",CPD000469210}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{23581803}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 35 42  0  0  1  0            999 V2000
   -1.7668    6.0997    0.0000 C   0  0
   -2.5381    4.8132    0.0000 N   0  0
   -1.8100    3.5000    0.0000 C   0  0  2  0  0  0
   -0.2400    3.5200    0.0000 C   0  0
    0.5000    2.1800    0.0000 C   0  0  1  0  0  0
   -1.0600    2.1800    0.0000 O   0  0
   -1.8300    0.9300    0.0000 C   0  0  1  0  0  0
   -3.1401    0.1996    0.0000 C   0  0
   -2.6500    2.2500    0.0000 C   0  0  2  0  0  0
   -4.1488    2.2849    0.0000 O   0  0
   -4.9300    1.0044    0.0000 C   0  0
   -0.9800   -0.7800    0.0000 N   0  0
   -2.1300   -1.4600    0.0000 C   0  0
   -3.3200   -0.7600    0.0000 C   0  0
   -4.5500   -1.4800    0.0000 C   0  0
   -4.5800   -2.7700    0.0000 C   0  0
   -3.3400   -3.4700    0.0000 C   0  0
   -2.1300   -2.7900    0.0000 C   0  0
    0.2400   -2.7700    0.0000 C   0  0
    1.4300   -3.4700    0.0000 C   0  0
    1.7600   -4.9700    0.0000 C   0  0
    3.2600   -5.0800    0.0000 N   0  0
    3.8500   -3.6300    0.0000 C   0  0
    5.2941   -3.2244    0.0000 O   0  0
    2.6600   -2.7500    0.0000 C   0  0
    2.6800   -1.4600    0.0000 C   0  0
    3.7900    0.5600    0.0000 C   0  0
    4.9600    1.2800    0.0000 C   0  0
    4.9600    2.6300    0.0000 C   0  0
    3.8100    3.2900    0.0000 C   0  0
    2.6400    2.5900    0.0000 C   0  0
    2.6400    1.2400    0.0000 C   0  0
    1.4900    0.5400    0.0000 N   0  0
    1.4500   -0.7600    0.0000 C   0  0
    0.2400   -1.4400    0.0000 C   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9  3  1  0
  9 10  1  6
 10 11  1  0
  7 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 20  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 32 33  1  0
 33  5  1  0
 33 34  1  0
 34 26  1  0
 34 35  2  0
 35 12  1  0
 35 19  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24193

> <plate>
PLATE 010

> <well>
C6

> <supplier_cmpd_name>
Staurosporine

> <ctcr_id>
3125

> <supplier_cmpd_id>
T6680

> <smiles>
CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35

> <pd_targets>
{HUNK,MAP2K1,RAF1,TNIK,GSK3B,EGFR,MAPK1,MYLK,LCK,CCND1,CDK4,KDR,CDK2,RPS6KA2,MARK2,RPS6KA5,CAMK1D,CDK6,PIM2,NEK2,MAP3K5,PTK2,PIM1,STK3,PIP5K1A,RPS6KA6,MAP3K13,STK25,PRKACB,PRKX,CSNK1A1L,CSNK1D,TLK1,TL
K2,RIPK4,MAP3K19,DYRK1A,NEK11,SBK3,CDPK1,CCNE1,CDK3,CCNA2,CSNK1A1,CSNK1E,CSNK1G1,CSNK1G2,IGF1R,PRKACA,PRKCG,ABL1,MYO3B,FRK,AURKC,MAPK10,STK36,YES1,PLK4,FLT3,KIT,FLT4,PDGFRB,FGFR3,AURKA,MET,JAK3,TYRO3,
PDGFRA,CCNB1,CDK1,CCNT1,CDK9,CHUK,ZAP70,CHEK2,DAPK1,FLT1,NUAK1,PIM3,MAP4K3,AURKB,BLK,MAP4K4,MAP3K10,MAP3K11,MUSK,DCLK1,DCLK3,MYO3A,ULK3,STK32A,ERN1,MST1R,NEK4,RPS6KB1,ULK1,DYRK2,CDK13,ROCK2,MAP3K1,STK
38,CILK1,CCNO,DYRK3,KSR2,PRKCA,PRKCB,PRKCD,PRKCE,PRKCH,PRKCQ,PRKCZ,SRC,FGR,MAPK9,LYN,BTK,EPHA3,CDK7,SLK,RIPK2,EPHA4,EPHA5,PRKAA1,PHKG2,FYN,FGFR2,PAK5,CAMK2B,PAK3,CAMK2G,CAMKK1,AKT1,AKT3,TGFBR1,CHEK1,M
APKAPK2,MAPK3,LIMK2,MARK3,MAP2K2,STK26,INSRR,ITK,JAK1,RIOK3,SRPK1,ACVR1B,SRPK2,TNK1,ALK,DDR2,DMPK,LATS1,EPHA1,PKN1,PKN2,PLK1,MAPK7,MAPK15,PRKD2,HIPK4,PRKG2,PTK6,PDK1,PRKACG,CCNE2,MAP2K4,MAP2K6,IKBKB,G
RK4,HCK,STK17A,MAP3K4,CLK1,CLK4,MAPK8,CAMKK2,CAMK1G,TEC,NIM1K,CDK5,CDK5R1,ERBB4,HIPK1,AXL,BRAF,MARK1,MARK4,MERTK,CDK8,MAP3K9,CDC42BPA,STK24,CIT,MAP2K5,MAPT,GRK1,HIPK3,MAP3K12,SRPK3,GRK6,SGK1,MAPKAPK3,
PRKCI,MAPK12,STK4,DAPK2,STK16,DAPK3,CLK2,NTRK1,NEK9,CLK3,DSTYK,LIMK1,MYLK2,TNK2,PAK2,PLK2,RET,CCNH,CHRM1,ROCK1,RPS6KA1,TAB1,ROS1,CDK18,CDK14,STK32C,NTRK2,NTRK3,GSK3A,CDK15,STK38L,CDK16,FER,MAP3K7,CDK1
7,PTK2B,TIE1,TYK2,TAOK3,TAOK1,HIPK2,LRRK2,CCNK,CCNA1,EPHA7,EPHB1,DDR1,MKNK2,STK10,EPHA6,FGFR1,TEK,EPHA2,JAK2,PAK4,SYK,PAK1,CAMK2D,PAK6,IKBKE,NEK7,EIF2AK4,STK32B,PFMRK,LATS2,CDC42BPG,NEK1,SIK1,TESK1,PL
K3,EPHB2,ERBB2,PRKD1,PRKG1,MAK,FGFR4,RPS6KA4,PKN3,TSSK6,CAMK2A,PRKD3,AKT2,TBK1,STK11,MAP2K3,MAPK14,SIK2,STK33,TNNI3K,LTK,ANKK1,OSR1,CSNK2A1,CSNK2A2,CSNK2B,CCNB2,CCNB3,INSR,STK17B,CAMK1,IRAK4,BMPR1A,BR
SK1,CAMK4,CDK19,CSF1R,DCLK2,SIK3,CCNC,CCND3,CCNT2,GRK5,CSK,AAK1,BMPR2,CDC42BPB,RECQL,KMT2A,MEN1,MAP3K15,SBK1,BMPR1B,PI4KB,MAPK13,CDKL5,PRPF4B,CDKL1,MAP3K2,SGK3,BCR,CDC7,DBF4,CCNY,HASPIN,KSR1,TTK,RPS6K
A3,MINK1,MYLK4,PIP4K2B,DYRK1B,MAP2K7,MYLK3,PDPK1,STK35,BMP2K,MAP4K5,ABL2,EPHA8,MELK,MKNK1,IRAK3,ACVR1,ACVR2A,NEK5,BRSK2,NUAK2,FES,RPS6KB2,WNK2,MAPKAPK5,MAP3K3,PIK3CG,MAP3K6,STK39,TAOK2,ABCB11,MNAT1,NL
K,ACVR2B,TSSK1B,PRKAA2,ACVRL1,SRMS,TUBA1A,MAPK6,EIF2AK2,SGK2,TSSK2,WNK1,CHRM2,KARS1,CSNK1G3,TXK,SNRK,GRK7,EPHB4,MAP4K1,IRAK1,EPHB6,PIP5K1C,ULK2,MAST1,ERBB3,PNCK,BMX,GAK,PHKG1,EPHB3,NEK8,PBK,PEAK1,CHRM
4,RIOK2,PKNB,CRK2,PHKA1,PHKA2,PHKB,ALDH1A1,MATK,CASK,CDKL2,PIK3C2G,ERN2,GRK2,GRK3,MAP3K21,WEE1,RIOK1,PASK,TSSK3,PIK3CA,CDKL3,NEK3,MAP4K2,OXSR1,GCK,CYP11B2,TERT,MAP3K14,CDK12,RB1,ABCC4}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Membrane receptor","Unclassified protein","Epigenetic regulator",Transporter,"Structural protein",Kinase,Transferase,"Family A G protein-coupled receptor",Reader,"Pr
imary active transporter",Oxidoreductase,"Cytochrome P450","Protein Kinase","Small molecule receptor (family A GPCR)",Bromodomain,"ATP-binding cassette","Cytochrome P450 family 11","CAMK protein kinas
e group","STE protein kinase group","CMGC protein kinase group","TK protein kinase group","AGC protein kinase group","Other protein kinase group","TKL protein kinase group","CK1 protein kinase group",
"Atypical protein kinase group","Monoamine receptor","ABCB subfamily","Cytochrome P450 family 11B","ABCC subfamily","STE protein kinase STE7 family","STE protein kinase STE20 family","CMGC protein kin
ase GSK family","Tyrosine protein kinase EGFR family","CMGC protein kinase MAPK family","CAMK protein kinase MLCK family","Tyrosine protein kinase Src family","Tyrosine protein kinase VEGFR family","C
MGC protein kinase CDK family","AGC protein kinase RSK family","CAMK protein kinase CAMK1 family","CAMK protein kinase PIM family","Other protein kinase NEK family","STE protein kinase STE11 family","
Tyrosine protein kinase Fak family","TKL protein kinase MLK family","AGC protein kinase PKA family","CK1 protein kinase CK1 family","Other protein kinase TLK family","TKL protein kinase RIPK family","
CMGC protein kinase DYRK family","Other protein kinase NKF1 family","Tyrosine protein kinase InsR family","AGC protein kinase PKC family","Tyrosine protein kinase Abl family","Other protein kinase AUR
 family","Other protein kinase ULK family","Other protein kinase PLK family","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase FGFR family","Tyrosine protein kinase Met family","Tyrosine
 protein kinase JakA family","Tyrosine protein kinase Axl family","Other protein kinase IKK family","Tyrosine protein kinase Syk family","CAMK protein kinase RAD53 family","CAMK protein kinase DAPK fa
mily","Tyrosine protein kinase Musk family","CAMK protein kinase DCAMK1 family","AGC protein kinase YANK family","AGC protein kinase DMPK family","AGC protein kinase NDR family","CMGC protein kinase R
CK family","Tyrosine protein kinase Tec family","Tyrosine protein kinase Eph family","CAMK protein kinase PHk family","CAMK protein kinase CAMK2 family","Other protein kinase CAMKK family","AGC protei
n kinase AKT family","TKL protein kinase STKR family","CAMK protein kinase MAPKAPK family","TKL protein kinase RAF family","TKL protein kinase LISK family","Atypical protein kinase RIO family","CMGC p
rotein kinase SRPK family","Tyrosine protein kinase Ack family","Tyrosine protein kinase DDR family","AGC protein kinase PKN family","CAMK protein kinase PKD family","AGC protein kinase PKG family","A
typical protein kinase PDHK subfamily","AGC protein kinase GRK family","CMGC protein kinase CLK family","AGC protein kinase SGK family","Other protein kinase NAK family","Tyrosine protein kinase Trk f
amily","Tyrosine protein kinase Ret family","Acetylcholine receptor","Tyrosine protein kinase Sev family","Tyrosine protein kinase Fer family","Tyrosine protein kinase Tie family","TKL protein kinase 
LRRK family","Other protein kinase PEK family","CAMK protein kinase TSSK family","CAMK protein kinase unique family","Tyrosine protein kinase Alk family","Other protein kinase CK2 family","TKL protein
 kinase IRAK family","Tyrosine protein kinase Csk family","CMGC protein kinase CDKL family","Atypical protein kinase BCR family","Other protein kinase CDC7 family","Other protein kinase Haspin family"
,"Other protein kinase TTK family","AGC protein kinase PDK1 subfamily","Other protein kinase NKF4 family","Other protein kinase Wnk family","AGC protein kinase MAST family","Other protein kinase TOPK 
family","Other protein kinase WEE family","Cytochrome P450 11B2","STE protein kinase unique family","STE protein kinase MSN subfamily","CMGC protein kinase ERK1","CMGC protein kinase CDC2 subfamily","
AGC protein kinase RSK subfamily","CAMK protein kinase MARK subfamily","AGC protein kinase MSK subfamily","STE protein kinase MST subfamily","TKL protein kinase LZK subfamily","STE protein kinase YSK 
subfamily","CK1 protein kinase CK1-a","CMGC protein kinase Dyrk1 subfamily","Other protein kinase Nek11","AGC protein kinase PKC alpha subfamily","STE protein kinase NinaC subfamily","CMGC protein kin
ase JNK subfamily","CMGC protein kinase CDK9 subfamily","CAMK protein kinase NuaK subfamily","STE protein kinase KHS subfamily","TKL protein kinase MLK subfamily","AGC protein kinase p70 subfamily","C
MGC protein kinase Dyrk2 subfamily","AGC protein kinase ROCK subfamily","CMGC protein kinase MAK","AGC protein kinase PKC delta subfamily","CMGC protein kinase CDK7 subfamily","STE protein kinase SLK 
subfamily","CAMK protein kinase AMPK subfamily","Tyrosine protein kinase SrcA","STE protein kinase PAKB subfamily","STE protein kinase PAKA subfamily","Other protein kinase Meta subfamily","TKL protei
n kinase STKR Type 1 subfamily","CAMK protein kinase CHK1 subfamily","CAMK protein kinase MAPKAPK subfamily","TKL protein kinase LIMK subfamily","Atypical protein kinase RIO3 subfamily","AGC protein k
inase GEK subfamily","CMGC protein kinase ERK5","CMGC protein kinase HIPK subfamily","AGC protein kinase GRK subfamily","CAMK protein kinase NIM1 subfamily","CMGC protein kinase CDK8 subfamily","AGC p
rotein kinase CRIK subfamily","AGC protein kinase PKC iota subfamily","CMGC protein kinase p38 subfamily","Other protein kinase PLK2","CMGC protein kinase PCTAIRE","CMGC protein kinase PFTAIRE","CMGC 
protein kinase TAIRE subfamily","CMGC protein kinase CDK5 subfamily","TKL protein kinase TAK1 subfamily","STE protein kinase TAO subfamily","AGC protein kinase PKC eta subfamily","CAMK protein kinase 
MNK subfamily","Other protein kinase GCN2 subfamily","CAMK protein kinase QIK subfamily","TKL protein kinase TESK subfamily","CAMK protein kinase LKB subfamily","TKL protein kinase HH498 subfamily","C
AMK protein kinase BRSK subfamily","TKL protein kinase STKR Type 2 subfamily","STE protein kinase ASK","STE protein kinase MEKK2","CAMK protein kinase MELK subfamily","TKL protein kinase STKR1","STE p
rotein kinase FRAY subfamily","CMGC protein kinase nmo subfamily","Tyrosine protein kinase Srm","CMGC protein kinase ERK3","Other protein kinase PKR","CK1 protein kinase CK1-g","Atypical protein kinas
e RIO2 subfamily","AGC protein kinase BARK subfamily","Atypical protein kinase RIO1 subfamily","CAMK protein kinase PASK subfamily","Other protein kinase Nek1"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Other protein targets","Kinases (EC 2.7.x.x)","Catalytic receptors","G protein-coupled receptors","ATP-binding cassette transporter family",Tubulins,"Cytochrome P450",
"CAMK: Calcium/calmodulin-dependent protein kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Receptor kinases","AGC: Conta
ining PKA",PKG,"PKC families","Lipid modifying kinases","CK1: Casein kinase 1",Atypical,"Acetylcholine receptors (muscarinic)","ABCB subfamily","Miscellaneous protein kinases",CYP11,CYP17,CYP19,"CYP20
 and CYP21 families","ABCC subfamily","CAMK-like (CAMKL) family","STE20 family","Glycogen synthase kinase (GSK) family","TK: Tyrosine kinase","STE7 family","Mitogen-activated protein kinases (MAP kina
ses)","Myosin Light Chain Kinase (MLCK) family","Cyclin-dependent kinase (CDK) family","RSK family","CAMK1 family","PIM family","Other protein kinases","STE11 family","Type I PIP kinases (1-phosphatid
ylinositol-4-phosphate 5-kinase family)","TKL: Tyrosine kinase-like","Protein kinase A (PKA) family","Casein kinase 1 (CK1) family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYR
K) family","Protein kinase C (PKC) family","Death-associated kinase (DAPK) family","DCAMKL family","YANK family","DMPK family","NDR family","RCK family","Phosphorylase kinase (PHK) family","CAMK2 fami
ly","Akt (Protein kinase B","PKB) family","MAPK-Activated Protein Kinase (MAPKAPK) family","RIO family","SRPK family","Protein kinase N (PKN) family","Protein kinase D (PKD) family","Protein kinase G 
(PKG) family","PDHK family","G protein-coupled receptor kinases (GRKs)","CLK family","SGK family","Testis specific kinase (TSSK) family","CAMK-unique family","1-phosphatidylinositol 4-kinase family","
Cyclin-dependent kinase-like (CDKL) family","Type II PIP kinases (1-phosphatidylinositol-5-phosphate 4-kinase family)","PDK1 family",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","MAST famil
y","CASK family","Phosphatidylinositol-4-phosphate 3-kinase family",Hexokinases,"STE-unique family","HUNK subfamily","MSN subfamily","GSK subfamily","Receptor tyrosine kinases (RTKs)","ERK subfamily",
"Non-receptor tyrosine kinases (nRTKs)","CDK1 subfamily","RSK subfamily","MARK subfamily","MSK subfamily","NIMA (never in mitosis gene a)- related kinase (NEK) family","MST subfamily","Mixed Lineage K
inase (MLK) family","YSK subfamily","Tousled-like kinase (TLK) family","Receptor interacting protein kinase (RIPK) family","STE20 subfamily","Dyrk1 subfamily","NKF1 family","Alpha subfamily","NinaC su
bfamily","Aurora kinase (Aur) family","JNK subfamily","Unc-51-like kinase (ULK) family","Polo-like kinase (PLK) family","IKK family","CHK1 subfamily","NuaK subfamily","KHS subfamily","IRE family","p70
 subfamily","Dyrk2 subfamily","CRK7 subfamily","Rho kinase","RAF family","Delta subfamily","CDK7 subfamily","SLK subfamily","AMPK subfamily","PAKB subfamily","PAKA subfamily","CAMKK family","Receptor 
serine/threonine kinase (RSTK) family","MAPKAPK subfamily","LIM domain kinase (LISK) family","RIO3 subfamily","GEK subfamily","Erk7 subfamily","HIPK subfamily","GRK4 subfamily","NIM1 subfamily","CDK8 
subfamily","Other DMPK family kinases","Opsin/rhodopsin kinases","Iota subfamily","p38 subfamily","NAK family","Other-unique family","TAIRE subfamily","CDK5 subfamily","TAO subfamily","Leucine-rich re
peat kinase (LRRK) family","Eta subfamily","MKN subfamily","PEK family","QIK subfamily","LKB subfamily","Interleukin-1 receptor-associated kinase (IRAK) family","BRSK subfamily","CDK4 subfamily","PRP4
 subfamily","Haspin family","TTK family","Casein kinase 2 (CK2) family","NKF4 family","Numb-associated kinase (NAK) family","MELK subfamily","Wnk family","FRAY subfamily","nmo subfamily","CDK9 subfami
ly","SNRK subfamily","TOPK family","RIO2 subfamily","Beta-adrenergic receptor kinases (&beta;ARKs)","WEE family","RIO1 subfamily","PASK subfamily","Type I RTKs: ErbB (epidermal growth factor) receptor
 family","Src family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Fak family","LZK subfamily","Type II RTKs: Insulin receptor family","Abl family","Type III RTKs: PDGFR"
,CSFR,Kit,"FLT3 receptor family","Type V RTKs: FGF (fibroblast growth factor) receptor family","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Janus kinase (JakA) family","Type XI RTKs:
 TAM (TYRO3-","AXL- and MER-TK) receptor family","Syk family","MLK subfamily","Type IX RTKs: MuSK","Tec family","Type XIII RTKs: Ephrin receptor family","Meta subfamily","Type I receptor serine/threon
ine kinases","LIMK subfamily","Ack family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Type XVI RTKs: DDR (collagen receptor) family","Type VII RTKs: Neurotrophin receptor/Trk fa
mily","Type XIV RTKs: RET","Type XVII RTKs: ROS receptors","Fer family","TAK1 subfamily","Type XII RTKs: TIE family of angiopoietin receptors","GCN2 subfamily","TESK subfamily","HH498 subfamily","Csk 
family","Type II receptor serine/threonine kinases","Other PEK family kinases"}

> <pathway_reactome>
{"Cellular responses to external stimuli",Disease,"Signal Transduction","Immune System","Gene expression (Transcription)","Cell Cycle",Metabolism,"Neuronal System","Developmental Biology","Programmed 
Cell Death","Extracellular matrix organization","Metabolism of proteins",Autophagy,"DNA Repair","Metabolism of RNA","Muscle contraction","Organelle biogenesis and maintenance",Hemostasis,"Circadian Cl
ock","Cell-Cell communication","Vesicle-mediated transport","Transport of small molecules","Cellular responses to stress","Infectious disease","Signaling by GPCR","Signaling by Receptor Tyrosine Kinas
es","Innate Immune System","Signaling by Rho GTPases","RNA Polymerase II Transcription",Mitotic,"Diseases of signal transduction by growth factor receptors and second messengers","Signaling by Hippo",
"Metabolism of lipids","Transmission across Chemical Synapses","Intracellular signaling by second messengers","Nervous system development","Cytokine Signaling in Immune system","Adaptive Immune System
",Apoptosis,"ECM proteoglycans","Signaling by Hedgehog","Unfolded Protein Response (UPR)","MTOR signalling",Macroautophagy,"Metabolism of carbohydrates","DNA Double-Strand Break Repair","MAPK family s
ignaling cascades","rRNA processing","Signaling by NODAL","Non-integrin membrane-ECM interactions","Cardiac conduction","The citric acid (TCA) cycle and respiratory electron transport","Cilium Assembl
y","Cell surface interactions at the vascular wall","Death Receptor Signalling","Signaling by Non-Receptor Tyrosine Kinases","Cell junction organization","Platelet homeostasis","Signaling by TGFB fami
ly members","Disorders of Developmental Biology","Membrane Trafficking","Ion channel transport","Signaling by WNT",Translation,"Biological oxidations","Cell Cycle Checkpoints","Signaling by Nuclear Re
ceptors","Chromosome Maintenance","Platelet activation","signaling and aggregation","Cellular Senescence","SARS-CoV Infections","GPCR downstream signalling","Signaling by NTRKs","Toll-like Receptor Ca
scades","RHO GTPase Effectors","HIV Infection","Signaling by VEGF","Generic Transcription Pathway","Regulation of mitotic cell cycle","Leishmania infection","FLT3 signaling in disease","Phospholipid m
etabolism","Neurotransmitter receptors and postsynaptic signal transmission","DAG and IP3 signaling","Mitotic G2-G2/M phases","Mitotic G1 phase and G1/S transition","Signaling by Type 1 Insulin-like G
rowth Factor 1 Receptor (IGF1R)","PIP3 activates AKT signaling","Signaling by Insulin receptor","Signaling by KIT in disease","Signaling by FGFR in disease","Axon guidance","Signaling by Interleukins"
,"Signaling by PDGFR in disease","TCR signaling","Caspase activation via extrinsic apoptotic signalling pathway","M Phase","Oncogenic MAPK signaling","Hedgehog 'on' state","IRE1alpha activates chapero
nes","Signaling by MST1","mTORC1-mediated signalling","Selective autophagy","Glycogen metabolism","Signaling by TGF-beta Receptor Complex in Cancer","Homology Directed Repair","MAPK1/MAPK3 signaling",
"Apoptotic execution phase","Interferon Signaling","rRNA processing in the nucleus and cytosol","Regulation of signaling by NODAL","Ion homeostasis","Sphingolipid metabolism","Signaling by WNT in canc
er","Pyruvate metabolism and Citric Acid (TCA) cycle","Anchoring of the basal body to the plasma membrane","Signaling by NOTCH1 in Cancer","p75 NTR receptor-mediated signalling","GPCR ligand binding",
"Signaling by SCF-KIT","Signaling by PTK6","Fcgamma receptor (FCGR) dependent phagocytosis","Neutrophil degranulation","Response of EIF2AK4 (GCN2) to amino acid deficiency","Cell-extracellular matrix 
interactions","Nitric oxide stimulates guanylate cyclase","Signaling by FGFR","Signaling by BMP","Disorders of Nervous System Development","Regulation of lipid metabolism by PPARalpha","Clathrin-media
ted endocytosis","Stimuli-sensing channels","PI3K/AKT Signaling in Cancer","Metabolism of steroids","Beta-catenin independent WNT signaling","MAPK6/MAPK4 signaling","Influenza Infection","tRNA Aminoac
ylation","Fc epsilon receptor (FCERI) signaling","trans-Golgi Network Vesicle Budding","Phase I - Functionalization of compounds","Signaling by ERBB2","G2/M Checkpoints","ESR-mediated signaling","Telo
mere Maintenance","Costimulation by the CD28 family","Response to elevated platelet cytosolic Ca2+","Oxidative Stress Induced Senescence","SARS-CoV-1 Infection","G alpha (q) signalling events","Signal
ing by NTRK1 (TRKA)","Toll Like Receptor 5 (TLR5) Cascade","RHO GTPases activate PAKs","Host Interactions of HIV factors","VEGFA-VEGFR2 Pathway","Transcriptional Regulation by TP53","APC/C-mediated de
gradation of cell cycle proteins","Parasite infection","Signaling by FLT3 ITD and TKD mutants","PI Metabolism","Activation of NMDA receptors and postsynaptic events","CaM pathway","Leishmania parasite
 growth and survival","G2/M Transition","G0 and Early G1","IGF1R signaling cascade","Glutamate binding","activation of AMPA receptors and synaptic plasticity","PTEN Regulation","Insulin receptor signa
lling cascade","Drug resistance of KIT mutants","VEGF ligand-receptor interactions","Negative regulation of the PI3K/AKT network","Signaling by FGFR3 in disease","Semaphorin interactions","Interleukin
-2 family signaling","Drug resistance of PDGFR mutants","Toll Like Receptor 4 (TLR4) Cascade","Generation of second messenger molecules","Caspase activation via Dependence Receptors in the absence of 
ligand","Mitotic Metaphase and Anaphase","Transcriptional regulation by RUNX1","Signaling by RAS mutants",Mitophagy,"Toll Like Receptor 2 (TLR2) Cascade","G alpha (i) signalling events","EPH-Ephrin si
gnaling","HIV Life Cycle","Glycogen breakdown (glycogenolysis)","Signaling by FGFR2 in disease","Signaling by ROBO receptors","Loss of Function of SMAD2/3 in Cancer","HDR through Homologous Recombinat
ion (HRR) or Single Strand Annealing (SSA)","RAF/MAP kinase cascade","Apoptotic cleavage of cellular proteins","Antiviral mechanism by IFN-stimulated genes","Major pathway of rRNA processing in the nu
cleolus and cytosol","RHO GTPases activate PKNs","Sphingolipid de novo biosynthesis","G1 Phase","Signaling by AMER1 mutants","Pyruvate metabolism",Interleukin-3,"Interleukin-5 and GM-CSF signaling","S
ignaling by NOTCH1 HD+PEST Domain Mutants in Cancer","RHO GTPases activate CIT","G alpha (s) signalling events","p75NTR signals via NF-kB","Mitotic Prophase","RET signaling","Class A/1 (Rhodopsin-like
 receptors)","Signaling by NTRK3 (TRKC)","Interferon alpha/beta signaling","PTK6 promotes HIF1A stabilization","Role of phospholipids in phagocytosis","G alpha (z) signalling events","Signaling by FGF
R1 in disease","Regulation of cytoskeletal remodeling and cell spreading by IPP complex components","cGMP effects","Signaling by FGFR4","L1CAM interactions","Pervasive developmental disorders","PPARA 
activates gene expression","Transcriptional Regulation by VENTX","Cargo recognition for clathrin-mediated endocytosis","Constitutive Signaling by AKT1 E17K in Cancer","Interleukin-1 family signaling",
"Bile acid and bile salt metabolism","Ca2+ pathway","PTK6 Down-Regulation","NS1 Mediated Effects on Host Pathways","Cytosolic tRNA aminoacylation","FCERI mediated Ca+2 mobilization","Golgi Associated 
Vesicle Biogenesis","Ethanol oxidation","Downregulation of ERBB2 signaling","G2/M DNA damage checkpoint","Extra-nuclear estrogen signaling","FOXO-mediated transcription","Cytochrome P450 - arranged by
 substrate type","Extension of Telomeres","CD28 co-stimulation","G1/S Transition","Platelet degranulation","SARS-CoV-1 Genome Replication and Transcription","Gastrin-CREB signalling pathway via PKC an
d MAPK","Signalling to ERKs","MyD88 cascade initiated on plasma membrane","The role of Nef in HIV-1 replication and disease pathogenesis","VEGFR2 mediated cell proliferation","Regulation of TP53 Activ
ity","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Leishmania phagocytosis","STAT5 activation downstream of FLT3 ITD mutants","Synthesis of PIPs at the plasma membran
e","Post NMDA receptor activation events","Calmodulin induced events","Anti-inflammatory response favouring Leishmania parasite infection","Centrosome maturation","IRS-related events triggered by IGF1
R","Trafficking of AMPA receptors","Regulation of PTEN stability and activity","IRS-mediated signalling","Dasatinib-resistant KIT mutants","VEGF binds to VEGFR leading to receptor dimerization",PI5P,"
PP2A and IER3 Regulate PI3K/AKT Signaling","Signaling by FGFR3 point mutants in cancer","Sema4D in semaphorin signaling","Interleukin-15 signaling","Imatinib-resistant PDGFR mutants","MyD88-independen
t TLR4 cascade","Mitotic Anaphase","RUNX1 regulates transcription of genes involved in BCR signaling","Signaling downstream of RAS mutants","Receptor Mediated Mitophagy","TP53 Regulates Transcription 
of DNA Repair Genes","Toll Like Receptor TLR6:TLR2 Cascade","Visual phototransduction","EPHA-mediated growth cone collapse","Late Phase of HIV Life Cycle","FGFR2 mutant receptor activation","Activatio
n of RAC1","Ephrin signaling","SMAD2/3 Phosphorylation Motif Mutants in Cancer","HDR through Homologous Recombination (HRR)","Negative regulation of MAPK pathway","ISG15 antiviral mechanism","Activate
d PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3","RAS processing","Cyclin D associated events in G1","Truncations of AMER1 destabilize the destruction complex",
"Regulation of pyruvate dehydrogenase (PDH) complex","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","Signalling to ERK5","p75NTR recruits signalling complexes","Nuclear Envelope Breakdown",
"Amine ligand-binding receptors","Activation of TRKA receptors","Activated NTRK3 signals through PI3K","Interleukin-2 signaling","Regulation of IFNA signaling","EPHB-mediated forward signaling","FGFR1
 mutant receptor activation","Downstream signaling of activated FGFR4","Recycling pathway of L1","Loss of function of MECP2 in Rett syndrome","Synthesis of PIPs at the Golgi membrane","Role of ABL in 
ROBO-SLIT signaling","Negative regulation of FGFR4 signaling","CRMPs in Sema3A signaling","Interleukin-1 signaling","Synthesis of bile acids and bile salts","Inhibition of PKR","SEMA3A-Plexin repulsio
n signaling by inhibiting Integrin adhesion","Assembly and cell surface presentation of NMDA receptors","Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex","Estrogen-stimulated signaling 
through PRKCZ","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Endogenous sterols","Telomere Extension By Telomerase","CD28 dependent PI3K/Akt signaling","Cyclin E as
sociated events during G1/S transition","Replication of the SARS-CoV-1 genome","EGFR Transactivation by Gastrin","Prolonged ERK activation events","MAP kinase activation","Nef-mediates down modulation
 of cell surface receptors by recruiting them to clathrin adapters","Regulation of TP53 Expression and Degradation","APC/C:Cdc20 mediated degradation of mitotic proteins","FCGR3A-mediated phagocytosis
","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","PKA-mediated phosphorylation of CREB","ADORA2B mediated anti-inflammatory cytokines production","Loss of proteins 
required for interphase microtubule organization from the centrosome","Trafficking of GluR2-containing AMPA receptors","FCGR3A-mediated IL10 synthesis","PI3K Cascade","FGFR3 mutant receptor activation
","Regulation of TP53 Activity through Phosphorylation","Sema4D mediated inhibition of cell attachment and migration","TRIF(TICAM1)-mediated TLR4 signaling","Separation of Sister Chromatids","Sema4D i
nduced cell migration and growth-cone collapse","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","The phototransduction cascade","Signalling to RAS","Transcription of the HIV genome","Nef and s
ignal transduction","Activated point mutants of FGFR2","Activation of RAC1 downstream of NMDARs","Homologous DNA Pairing and Strand Exchange","Negative feedback regulation of MAPK pathway","Regulation
 of TP53 Activity through Acetylation","Activation of AMPK downstream of NMDARs","Long-term potentiation","Activation of NIMA Kinases NEK9",NEK6,NEK7,"CD163 mediating an anti-inflammatory response","M
uscarinic acetylcholine receptors","NGF-independant TRKA activation","Depolymerisation of the Nuclear Lamina","Signaling by activated point mutants of FGFR1","FRS-mediated FGFR4 signaling","Loss of ph
osphorylation of MECP2 at T308","Spry regulation of FGF signaling","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Signaling by cytosolic FGFR1 fusion mutants","Phosphorylation
 of proteins involved in G1/S transition by active Cyclin E:Cdk2 complexes","Frs2-mediated activation","MAPK targets/ Nuclear events mediated by MAP kinases","Nef Mediated CD4 Down-regulation","Regula
tion of TP53 Degradation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","RSK activation","PKA activation","Loss of Nlp from mitotic centroso
mes","Signaling by activated point mutants of FGFR3","IKK complex recruitment mediated by RIP1",Inactivation,"recovery and regulation of the phototransduction cascade","p38MAPK events","HIV Transcript
ion Elongation","activated TAK1 mediates p38 MAPK activation","Ras activation upon Ca2+ influx through NMDA receptor","Presynaptic phase of homologous DNA pairing and strand exchange","JNK (c-Jun kina
ses) phosphorylation and  activation mediated by activated human TAK1","PI5P Regulates TP53 Acetylation","ARMS-mediated activation","TRAF6-mediated induction of TAK1 complex within TLR4 complex","Acti
vation of IRF3/IRF7 mediated by TBK1/IKK epsilon","PKB-mediated events","ERK/MAPK targets","CREB phosphorylation","APC-Cdc20 mediated degradation of Nek2A","Activation of the AP-1 family of transcript
ion factors","Tat-mediated elongation of the HIV-1 transcript","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","PDE3B signalling","ERKs are inactivated","Formation of HIV-1 elongation complex c
ontaining HIV-1 Tat"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{staurosporine,Staurosporin,62996-74-1,62996741,(+)-Staurosporine,(+)Staurosporine,"Antibiotic 230","Antibiotic AM 2282",AM-2282,AM2282,"CCRIS 3272","Antibiotic AM-2282","Antibiotic AM2282",UNII-H88EP
A0A3N,UNIIH88EPA0A3N,"Alkaloid AM-2282 from Streptomyces","Alkaloid AM2282 from Streptomyces",H88EPA0A3N,CHEMBL388978,CHEBI:15738,GNF-PF-1389,GNFPF1389,meth,STAUROSPORINE}

> <pdid>
PD003511

> <targets>
{NULL,PKA,PKG,PKC}

> <classes>
{}

> <pubchem_cids>
{44259}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 15 15  0  0  0  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8983    0.7459    0.0000 C   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3032    3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  1  0
  7 12  1  0
 12 13  1  0
  6 14  1  0
 14 15  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24194

> <plate>
PLATE 010

> <well>
C7

> <supplier_cmpd_name>
alpha-Asarone

> <ctcr_id>
11785

> <supplier_cmpd_id>
T3698

> <smiles>
C/C=C/c1cc(c(cc1OC)OC)OC

> <pd_targets>
{HMGCR,CYP3A4}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase,"Cytochrome P450","Cytochrome P450 family 3","Cytochrome P450 family 3A","Cytochrome P450 3A4"}

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

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of steroids","Biosynthesis of specialized proresolving mediators (SPMs)","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Biosynthesis of DHA-d
erived SPMs","Activation of gene expression by SREBF (SREBP)","Biosynthesis of maresins","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{HMGCR}

> <broad_moa>
{"cytochrome P450 inhibitor","HMGCR inhibitor"}

> <synonyms>
{LPHAASARON,alpha-Asarone,alphaAsarone,Asarone,2883-98-9,2883989,TRANS-ASARONE,TRANSASARONE,trans-Isoasarone,transIsoasarone,Azaron,trans-Isoasaron,transIsoasaron,Asaron,"Asarum camphor","1,2,4-Trimet
hoxy-5-(1-propenyl)benzene","1,2,4Trimethoxy5(1propenyl)benzene",494-40-6,494406,"2,4,5-Trimethoxy-1-propenylbenzene","2,4,5Trimethoxy1propenylbenzene",UNII-DQY9PNE5FK,UNIIDQY9PNE5FK,alpha-Asaron,alph
aAsaron,(E)-1,(E)1,2,4-Trim,4Trim,T3698,T4S1962,beta-Asarone}

> <pdid>
PD017561

> <targets>
{HMGCR,CYP2D6,CYP3A4,GABA Receptor}

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

> <pubchem_cids>
{636822}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 46 51  0  0  0  0            999 V2000
   -5.3122    5.9924    0.0000 C   0  0
   -4.8032    4.5814    0.0000 C   0  0
   -3.3267    4.3171    0.0000 C   0  0
   -5.7705    3.4338    0.0000 C   0  0
   -5.2613    2.0221    0.0000 C   0  0
   -6.2286    0.8745    0.0000 C   0  0
   -5.7600   -0.5300    0.0000 C   0  0
   -7.0425   -1.3079    0.0000 C   0  0
   -4.5500    0.1600    0.0000 O   0  0
   -3.3300   -0.5300    0.0000 C   0  0
   -2.1100    0.1600    0.0000 C   0  0
   -2.1069    1.6620    0.0000 C   0  0
   -0.8061    2.4106    0.0000 C   0  0
   -0.8030    3.9114    0.0000 C   0  0
    0.4971    4.6595    0.0000 C   0  0
   -2.1007    4.6637    0.0000 C   0  0
   -0.8900   -0.5300    0.0000 C   0  0
    0.3100    0.1600    0.0000 O   0  0
    1.5500   -0.5300    0.0000 C   0  0
    2.4500    0.5000    0.0000 C   0  0
    3.3200   -0.7100    0.0000 C   0  0
    3.8000   -3.2800    0.0000 C   0  0
    2.4200   -3.0200    0.0000 C   0  0
    1.5700   -1.9700    0.0000 C   0  0
    0.3100   -2.6400    0.0000 C   0  0
    0.2805   -4.1397    0.0000 O   0  0
   -0.8900   -1.9400    0.0000 C   0  0
   -2.1100   -2.6400    0.0000 C   0  0
   -2.1100   -4.1400    0.0000 O   0  0
   -3.3300   -1.9400    0.0000 C   0  0
   -4.5500   -2.6400    0.0000 C   0  0
   -5.7600   -1.9400    0.0000 C   0  0
    5.0100   -2.5900    0.0000 C   0  0
    6.1510   -3.5638    0.0000 O   0  0
    5.5000   -1.2900    0.0000 C   0  0
    5.9277    0.1750    0.0000 C   0  0
    7.3752    0.5714    0.0000 C   0  0
    8.4430   -0.4833    0.0000 C   0  0
    9.8893   -0.0858    0.0000 C   0  0
    8.0643   -1.9356    0.0000 C   0  0
    6.6180   -2.3332    0.0000 O   0  0
    9.1315   -2.9898    0.0000 O   0  0
    5.0300    0.0000    0.0000 O   0  0
    3.8300    0.7200    0.0000 C   0  0
    2.6594    1.6579    0.0000 C   0  0
    5.2660    1.1535    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
 11 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 19  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 17  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 10  1  0
 30 31  1  0
 31 32  2  3
 32  7  1  0
 22 33  1  0
 33 34  2  0
 33 35  1  0
 35 19  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  2  0
 35 43  1  0
 43 44  1  0
 44 20  1  0
 44 45  1  0
 44 46  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24195

> <plate>
PLATE 010

> <well>
C8

> <supplier_cmpd_name>
Gambogic Acid

> <ctcr_id>
3842

> <supplier_cmpd_id>
T6185

> <smiles>
CC(C)=CCCC1(C)Oc2c(CC=C(C)C)c3OC45C6CC(C=C4C(=O)c3c(O)c2C=C1)C(=O)C5(C\C=C(\C)C(O)=O)OC6(C)C

> <pd_targets>
{TP53,HSD17B10,MAPT,RORC,FTL,ALOX15,MAPK1,CYP3A4,KDM4E,HPGD,BLM,PTPN1,MCL1,RGS17,TXN,IKBKB,HSP90AA1,TXN2,HSP90AB1}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Other cytosolic protein","Unclassified protein","Epigenetic regulator",Oxidoreductase,"Nuclear receptor",Protease,Kinase,"Cytochrome P450",Eraser,Phosphatase,"Nuclear h
ormone receptor subfamily 1","Cysteine protease","Protein Kinase","Cytochrome P450 family 3","Lysine demethylase","Protein Phosphatase","Nuclear hormone receptor subfamily 1 group F","Cysteine proteas
e CA clan","CMGC protein kinase group","Cytochrome P450 family 3A","Jumonji domain-containing","Tyrosine protein phosphatase","Other protein kinase group","Nuclear hormone receptor subfamily 1 group F
 member 3","Cysteine protease C1A family","CMGC protein kinase MAPK family","Cytochrome P450 3A4","Other protein kinase IKK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","Nuclear hormone receptors","Eicosanoid turnover","Kinases (EC 2.7.x.x)","Cytochrome P450","Chromatin modifying enzymes",Phosphatases,"B-cell lymphoma 2 (Bcl
-2) protein family","Regulators of G protein Signaling (RGS) proteins","Catalytic receptors","Heat shock proteins","1F. Retinoic acid-related orphans",Lipoxygenases,"CMGC: Containing CDK",MAPK,GSK3,"C
LK families","CYP3 family","1.14.11.- Histone demethylases","Prostaglandin synthases","Protein tyrosine phosphatases non-receptor type (PTPN)","RZ family","Receptor kinases","Mitogen-activated protein
 kinases (MAP kinases)","Other protein kinases","ERK subfamily","IKK family"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,"Neuronal System","Gene expression (Transcription)","Vesicle-mediated transport","Immune System","DNA Repair","Signal Transduction",Disease,"Cell Cycle Checkpoints","Metabolis
m of amino acids and derivatives","Transmission across Chemical Synapses","RNA Polymerase II Transcription","Membrane Trafficking","Metabolism of lipids","Innate Immune System","DNA Double-Strand Brea
k Repair","Cytokine Signaling in Immune system","Signaling by GPCR","Infectious disease",Mitotic,"G1/S DNA Damage Checkpoints","Branched-chain amino acid catabolism","Neurotransmitter receptors and po
stsynaptic signal transmission","Generic Transcription Pathway","trans-Golgi Network Vesicle Budding","Biosynthesis of specialized proresolving mediators (SPMs)","Toll-like Receptor Cascades","Homolog
y Directed Repair","Signaling by Interleukins","GPCR downstream signalling","Leishmania infection","Mitotic G2-G2/M phases","Sulfur amino acid metabolism","p53-Dependent G1/S DNA damage checkpoint","A
ctivation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX3","Golgi Associated Vesicle Biogenesis","Biosynthesis of DPA-derived SPMs","Toll Like Receptor 5 (TLR5) Cascade
","Biosynthesis of DHA-derived SPMs","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Transcriptional Regulation by MECP2","Interleukin-4 and Interleukin-13 signaling","G
 alpha (i) signalling events","Cell recruitment (pro-inflammatory response)","Toll Like Receptor 4 (TLR4) Cascade","G2/M Transition","Degradation of cysteine and homocysteine","p53-Dependent G1 DNA Da
mage Response","Post NMDA receptor activation events","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of DPAn-3 SPMs","MyD88 cascade initiated on plasma membrane","Biosynthesis of m
aresins","Biosynthesis of D-series resolvins","HDR through Homologous Recombination (HRR)","MECP2 regulates neuronal receptors and channels","Purinergic signaling in leishmaniasis infection","MyD88-in
dependent TLR4 cascade","Centrosome maturation","Stabilization of p53","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived protectins and resolvins","MAP kinase activation","Bios
ynthesis of maresin-like SPMs","Homologous DNA Pairing and Strand Exchange","TRIF(TICAM1)-mediated TLR4 signaling","Loss of proteins required for interphase microtubule organization from the centrosom
e","Autodegradation of the E3 ubiquitin ligase COP1","MAPK targets/ Nuclear events mediated by MAP kinases","Presynaptic phase of homologous DNA pairing and strand exchange","IKK complex recruitment m
ediated by RIP1","Loss of Nlp from mitotic centrosomes","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{BCL2}

> <broad_moa>
{"caspase activator"}

> <synonyms>
{"Guttatic acid","Cambogic acid","Guttic acid",2752-65-0,2752650,b-Guttilactone,bGuttilactone,b-Guttiferin,bGuttiferin,"a-Gambogic acid","aGambogic acid",Beta-Guttiferrin,BetaGuttiferrin,B-Guttiferrin
,BGuttiferrin,Beta-Guttilactone,BetaGuttilactone,Spectrum5_000681,Spectrum5000681,Spectrum5-000681,"Spectrum5 000681",BSPBio_002493,BSPBio002493,BSPBio-002493,"BSPBio 002493",SPECTRUM200007,CHEMBL1477
081,SCHEMBL13613,T6185,200007,"Gambogic Acid","GAMBOGIC ACID"}

> <pdid>
PD002244

> <targets>
{Autophagy,Bcl-2 Family}

> <classes>
{cytotoxic,antiinflammatory,inhibits HeLa cells in vitro,LD50(rat) 88 mg/kg ip,Apoptosis,Autophagy}

> <pubchem_cids>
{5353639}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 21 21  0  0  0  0            999 V2000
    9.0769  -12.7722    0.0000 C   0  0
    7.7794  -12.0195    0.0000 C   0  0
    7.7815  -10.5187    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
 20 12  1  0
 20 21  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24196

> <plate>
PLATE 010

> <well>
C9

> <supplier_cmpd_name>
Embelin

> <ctcr_id>
3403

> <supplier_cmpd_id>
T6485

> <smiles>
CCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{EMBELIN,550-24-3,550243,"Embelic acid",Emberine,"2,5-dihydroxy-3-undecylcyclohexa-2,5-diene-1,4-dione","2,5dihydroxy3undecylcyclohexa2,5diene1,4dione","2,5-Dihydroxy-3-undecyl-1,4-benzoquinone","2,5D
ihydroxy3undecyl1,4benzoquinone","2,5-Dihydroxy-3-undecyl-p-benzoquinone","2,5Dihydroxy3undecylpbenzoquinone","2,5-Dihydroxy-3-undecyl-2,5-cyclohexadiene-1,4-dione","2,5Dihydroxy3undecyl2,5cyclohexadi
ene1,4dione",UNII-SHC6U8F,UNIISHC6U8F,T6485,S7025,1504074,Embelin}

> <pdid>
PD010648

> <targets>
{Apoptosis,Autophagy,IAP,NF-ºB}

> <classes>
{anthelmintic,oral contraceptive,Apoptosis,Autophagy,NF-ºB}

> <pubchem_cids>
{3218}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 53 56  0  0  1  0            999 V2000
    2.6044   -2.9977    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -0.4419    5.7517    0.0000 O   0  0
   -2.6078    5.9988    0.0000 C   0  0
   -2.6109    7.4996    0.0000 C   0  0  1  0  0  0
   -1.3119    8.2497    0.0000 O   0  0
   -1.3120    9.7497    0.0000 C   0  0
   -0.0107   10.4975    0.0000 O   0  0
    1.2880    9.7453    0.0000 C   0  0
    2.5894   10.4937    0.0000 C   0  0
    2.5918   11.4937    0.0000 O   0  0
    2.5003    8.9254    0.0000 O   0  0
    2.0345    7.4995    0.0000 C   0  0  1  0  0  0
    0.5346    7.5018    0.0000 C   0  0  2  0  0  0
    0.0732    8.9291    0.0000 C   0  0  2  0  0  0
   -0.8717    9.2563    0.0000 O   0  0
   -0.0545    6.6937    0.0000 O   0  0
    2.9158    6.2878    0.0000 C   0  0
    4.4076    6.4445    0.0000 O   0  0
   -2.6110   10.4997    0.0000 C   0  0  1  0  0  0
   -3.9100    9.7496    0.0000 C   0  0  2  0  0  0
   -3.9100    8.2496    0.0000 C   0  0  2  0  0  0
   -5.2090    7.4996    0.0000 O   0  0
   -5.1903    8.9680    0.0000 O   0  0
   -4.3820   11.1528    0.0000 C   0  0
   -5.8593   11.4131    0.0000 O   0  0
   -3.4178   12.3030    0.0000 C   0  0
   -3.9309   13.7134    0.0000 C   0  0
   -2.9667   14.8635    0.0000 C   0  0
   -3.4774   16.2739    0.0000 C   0  0
   -2.5114   17.4215    0.0000 C   0  0
   -3.0254   18.8315    0.0000 O   0  0
   -4.5026   19.0922    0.0000 C   0  0
   -1.0346   17.1586    0.0000 C   0  0
   -0.5238   15.7483    0.0000 C   0  0
   -1.4898   14.6008    0.0000 C   0  0
    0.9533   15.4823    0.0000 O   0  0
    1.2925   14.5416    0.0000 C   0  0
   -0.0686   18.3062    0.0000 O   0  0
   -2.6110   11.4997    0.0000 O   0  0
   -3.9056    5.2465    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8983   -0.7459    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 11 10  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 15  1  0
 21 22  1  6
 20 23  1  1
 19 24  1  6
 24 25  1  0
 13 26  1  0
 26 27  1  0
 27 28  1  0
 28 11  1  0
 28 29  1  1
 27 30  1  6
 27 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 37 40  2  0
 40 41  1  0
 41 42  2  0
 42 35  1  0
 41 43  1  0
 43 44  1  0
 40 45  1  0
 26 46  1  1
 10 47  1  0
  5 48  2  0
 48 49  1  0
 49 50  2  0
 50  3  1  0
 50 51  1  0
 49 52  1  0
 52 53  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24197

> <plate>
PLATE 010

> <well>
C10

> <supplier_cmpd_name>
3,6'-Disinapoyl sucrose

> <ctcr_id>
11877

> <supplier_cmpd_id>
T3697

> <smiles>
COc1cc(/C=C/C(=O)C([C@H]2OC(OC3(CO)O[C@@H]([C@H]([C@@H]3O)O)CO)[C@@H]([C@]([C@@H]2O)(O)C(=O)/C=C/c2cc(OC)c(c(c2)OC)O)O)O)cc(c1O)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"3,6'-D ISINAPOYL SUCROSE","3,6'D ISINAPOYL SUCROSE",T3697,"3,6'-Disinapoyl sucrose"}

> <pdid>
PD098982

> <targets>
{Bcl-2,CREB}

> <classes>
{Apoptosis,Chromatin/Epigenetic}

> <pubchem_cids>
{90469955}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 24 25  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -2.6029   -2.9978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -5.2003   -1.4932    0.0000 C   0  0
   -6.4990   -0.7410    0.0000 C   0  0
   -7.8007   -1.4864    0.0000 C   0  0
   -9.0971   -0.7319    0.0000 C   0  0
   -9.0919    0.7681    0.0000 C   0  0
   -7.7903    1.5136    0.0000 C   0  0
   -6.4939    0.7591    0.0000 C   0  0
  -10.3884    1.5225    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
    5.1937   -3.0093    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
  9 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
  6 23  1  0
  2 24  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24199

> <plate>
PLATE 010

> <well>
D2

> <supplier_cmpd_name>
Isobacachalcone

> <ctcr_id>
11495

> <supplier_cmpd_id>
T3861

> <smiles>
CC(=CCc1c(ccc(c1O)C(=O)/C=C/c1ccc(cc1)O)O)C

> <pd_targets>
{PTPN1}

> <pathway_gtopdb>
{Enzyme,Phosphatase,"Protein Phosphatase","Tyrosine protein phosphatase"}

> <pathway_chembl>
{"Other protein targets",Enzymes,"Anti-infective targets",Phosphatases,"Viral protein targets","Protein tyrosine phosphatases non-receptor type (PTPN)","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Infectious disease","RNA Polymerase II Transcription","SARS-CoV Infections","Generic Transcription Pathway","SARS-CoV-1 Infection","Transcriptional Regulati
on by MECP2","SARS-CoV-1 Genome Replication and Transcription","MECP2 regulates neuronal receptors and channels","Replication of the SARS-CoV-1 genome"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Isobavachalcone,20784-50-3,20784503,Corylifolinin,Isobacachalcone,4-Hydroxyisocordoin,4Hydroxyisocordoin,UNII-ZWO2SC993A,UNIIZWO2SC993A,"2',4',4-trihydroxy-3'-prenylchalcone","2',4',4trihydroxy3'pren
ylchalcone",ZWO2SC993A,"2',4,4'-Trihydroxy-3'-(3-methyl-2-butenyl)chalcone","2',4,4'Trihydroxy3'(3methyl2butenyl)chalcone",CHEBI:28106,54676-49-2,54676492,4-Hydroxyisocordoim,4Hydroxyisocordoim,T3861}

> <pdid>
PD039486

> <targets>
{Others}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{5281255}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 29 32  0  0  1  0            999 V2000
   -6.3509   -2.2515    0.0000 C   0  0
   -7.3532   -3.3675    0.0000 O   0  0
   -6.8166   -0.8257    0.0000 C   0  0
   -4.8823   -2.5608    0.0000 O   0  0
   -3.8794   -1.4442    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0  2  0  0  0
    1.2803   -3.3568    0.0000 O   0  0
    2.1620   -2.1433    0.0000 C   0  0
    3.6609   -2.1986    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -2.5973    1.5031    0.0000 O   0  0
   -2.5951    3.0039    0.0000 C   0  0  1  0  0  0
   -3.8916    3.7585    0.0000 C   0  0  2  0  0  0
   -5.1932    3.0130    0.0000 O   0  0
   -3.8864    5.2585    0.0000 C   0  0  1  0  0  0
   -5.1828    6.0130    0.0000 O   0  0
   -2.5847    6.0040    0.0000 C   0  0  2  0  0  0
   -2.5796    7.5040    0.0000 O   0  0
   -1.2883    5.2495    0.0000 C   0  0  2  0  0  0
   -1.2935    3.7495    0.0000 O   0  0
    0.0125    5.9981    0.0000 C   0  0
    0.0155    7.4981    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  8  7  1  1
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16  6  1  1
 16 17  1  0
 17  8  1  0
 17 12  1  1
 15 18  1  6
 19 18  1  1
 19 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  0
 27 19  1  0
 26 28  1  1
 28 29  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24200

> <plate>
PLATE 010

> <well>
D3

> <supplier_cmpd_name>
Asperuloside

> <ctcr_id>
13170

> <supplier_cmpd_id>
T3847

> <smiles>
C(=O)(C)OCC1=C[C@@H]2OC(=O)C3=CO[C@H]([C@H]1[C@H]23)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O1)CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Asperuloside,14259-45-1,14259451,UNII-V3CFI02X39,UNIIV3CFI02X39,MLS002472968,CHEBI:2881,V3CFI02X39,AC1L376M,AC1Q608R,"EINECS 238-137-5","EINECS 2381375","NSC 31760",CHEMBL461910,HMS2206P12,HY-N1382,H
YN1382,ZINC4098332,AKOS037514973,MCULE-6710370093,MCULE6710370093,NCGC00380739-01,NCGC0038073901,SMR001397075,CS-0016802,CS0016802,C0,T3847}

> <pdid>
PD065196

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{84298}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 32 35  0  0  1  0            999 V2000
    2.4499   -4.5430    0.0000 C   0  0
    3.7101   -5.3566    0.0000 O   0  0
    2.5235   -3.0440    0.0000 C   0  0
    1.2626   -2.2300    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0  1  0  0  0
   -6.4952   -3.7501    0.0000 C   0  0
   -6.4952   -5.2501    0.0000 C   0  0
   -5.1961   -6.0000    0.0000 C   0  0  2  0  0  0
   -3.8971   -5.2500    0.0000 C   0  0  1  0  0  0
   -3.8971   -3.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -2.5980   -6.0000    0.0000 C   0  0
   -5.1961   -7.5000    0.0000 C   0  0
   -6.4952   -2.2500    0.0000 C   0  0
   -2.5981   -0.5000    0.0000 C   0  0
   -2.1651   -0.2500    0.0000 C   0  0
    2.6003    1.4978    0.0000 C   0  0
    3.8983    0.7459    0.0000 C   0  0
    2.6029    2.9978    0.0000 C   0  0
    2.5793    0.0316    0.0000 C   0  0
    1.1154   -5.2280    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 18 19  1  6
 19 10  1  0
 19 20  2  3
 20 21  1  0
 22 21  1  1
 22  5  1  0
 22  9  1  0
 17 23  1  1
 16 24  1  6
 13 25  1  1
 10 26  1  6
  9 27  1  1
  6 28  1  1
 28 29  2  0
 28 30  1  0
  5 31  1  1
  1 32  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24201

> <plate>
PLATE 010

> <well>
D4

> <supplier_cmpd_name>
Roburic acid

> <ctcr_id>
12094

> <supplier_cmpd_id>
T3883

> <smiles>
C(=O)(CC[C@]1([C@@H](CC[C@]2([C@@]3(CC[C@]4(CC[C@H]([C@@H]([C@H]4C3=CC[C@H]12)C)C)C)C)C)C(=C)C)C)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ZINC71789534,AKOS030530461,CS-0009001,CS0009001,N2772,X1219,Q-100767,Q100767,"Roburic acid",6812-81-3,6812813,CHEMBL3289101,Roburic-acid,Roburicacid,CHEBI:132851,HY-N0481,HYN0481,BDBM50019155,MFCD099
53817,T3883}

> <pdid>
PD065167

> <targets>
{COX-1,COX-2}

> <classes>
{Immunology/Inflammation,Neuroscience}

> <pubchem_cids>
{12315005}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
    2.5951   -3.0039    0.0000 O   0  0
    3.8926   -3.7566    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  1 10  1  0
 10 11  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24202

> <plate>
PLATE 010

> <well>
D5

> <supplier_cmpd_name>
Methylparaben

> <ctcr_id>
12081

> <supplier_cmpd_id>
T3728

> <smiles>
C(=O)(c1ccc(cc1)O)OC

> <pd_targets>
{CA12,CA9,CA7,CA1,CA14,CA2,TRPA1}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Lyase,"Voltage-gated ion channel","Transient receptor potential channel"}

> <pathway_chembl>
{Enzymes,"Ion channels","Carbonic anhydrases","Voltage-gated ion channels","Transient Receptor Potential channels"}

> <pathway_reactome>
{Metabolism,"Cellular responses to external stimuli","Immune System","Transport of small molecules","Reversible hydration of carbon dioxide","Cellular responses to stress","Cytokine Signaling in Immun
e system","O2/CO2 exchange in erythrocytes","Ion channel transport","Cellular response to hypoxia","Signaling by Interleukins","Erythrocytes take up carbon dioxide and release oxygen","Stimuli-sensing
 channels","Regulation of gene expression by Hypoxia-inducible Factor","Interleukin-12 family signaling","TRP channels","Interleukin-12 signaling","Gene and protein expression by JAK-STAT signaling af
ter Interleukin-12 stimulation"}

> <broad_targets>
{}

> <broad_moa>
{"other antifungal"}

> <synonyms>
{"Methyl 4hydroxybenzoate",METHYLPARABEN,99-76-3,99763,"Methyl paraben","Methyl p-hydroxybenzoate","Methyl phydroxybenzoate",Nipagin,"Methyl parahydroxybenzoate",Maseptol,"p-Hydroxybenzoic acid methyl
 ester","pHydroxybenzoic acid methyl ester",p-Methoxycarbonylphenol,pMethoxycarbonylphenol,"4-Hydroxybenzoic acid methyl ester","4Hydroxybenzoic acid methyl ester",Ben,T3728,Methylparaben}

> <pdid>
PD001581

> <targets>
{Antibiotic}

> <classes>
{Microbiology&Virology}

> <pubchem_cids>
{7456}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 13 13  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8983   -0.7459    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3032    3.7490    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
  5 12  1  0
 12 13  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24203

> <plate>
PLATE 010

> <well>
D6

> <supplier_cmpd_name>
syringaldehyde

> <ctcr_id>
12101

> <supplier_cmpd_id>
T3747

> <smiles>
COc1cc(cc(c1O)OC)C=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SYRINGALDEHYDE,134-96-3,134963,"4-Hydroxy-3,5-dimethoxybenzaldehyde","4Hydroxy3,5dimethoxybenzaldehyde","3,5-Dimethoxy-4-hydroxybenzaldehyde","3,5Dimethoxy4hydroxybenzaldehyde","Syringic aldehyde",Sy
ringylaldehyde,"Benzaldehyde, 4-hydroxy-3,5-dimethoxy-","Benzaldehyde, 4hydroxy3,5dimethoxy",Syringealdehyde,Springaldehyde,"Gallaldehyde 3","5-dimethyl ethe","5dimethyl ethe",T3747,syringaldehyde}

> <pdid>
PD065283

> <targets>
{COX-2}

> <classes>
{Neuroscience}

> <pubchem_cids>
{8655}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 61 68  0  0  1  0            999 V2000
   -5.6963   -1.6754    0.0000 C   0  0
   -5.6963   -3.1734    0.0000 C   0  0  1  0  0  0
   -4.4151   -3.9027    0.0000 C   0  0
   -3.1340   -3.1734    0.0000 C   0  0  1  0  0  0
   -3.1340   -1.6754    0.0000 C   0  0  2  0  0  0
   -4.4151   -0.9264    0.0000 C   0  0
   -1.8528   -0.8870    0.0000 C   0  0  1  0  0  0
   -0.5322   -1.6754    0.0000 C   0  0  1  0  0  0
   -0.5322   -3.1734    0.0000 C   0  0
   -1.8331   -3.9027    0.0000 C   0  0  2  0  0  0
   -1.8300   -5.4039    0.0000 O   0  0
   -0.5292   -6.1525    0.0000 C   0  0  2  0  0  0
    0.7674   -5.3980    0.0000 O   0  0
    2.0690   -6.1435    0.0000 C   0  0  1  0  0  0
    2.0742   -7.6435    0.0000 C   0  0  2  0  0  0
    0.7777   -8.3980    0.0000 C   0  0  1  0  0  0
   -0.5239   -7.6525    0.0000 C   0  0  1  0  0  0
   -1.8203   -8.4070    0.0000 O   0  0
    0.7829   -9.8980    0.0000 O   0  0
    3.3758   -8.3890    0.0000 O   0  0
    3.3646   -5.3860    0.0000 C   0  0
    3.3573   -3.8860    0.0000 O   0  0
    0.7096   -0.9264    0.0000 C   0  0  1  0  0  0
    0.7096    0.5322    0.0000 C   0  0  2  0  0  0
   -0.5322    1.2812    0.0000 C   0  0
   -1.8331    0.5322    0.0000 C   0  0
    2.1287    1.0052    0.0000 C   0  0  2  0  0  0
    3.0157    0.0000    0.0000 C   0  0  2  0  0  0
    2.1287   -1.3994    0.0000 C   0  0
    4.5110    0.1184    0.0000 O   0  0
    2.5554    2.4435    0.0000 C   0  0  2  0  0  0
    1.5218    3.5305    0.0000 C   0  0
    3.6345    1.4548    0.0000 O   0  0
    4.9133    2.2389    0.0000 C   0  0  1  0  0  0
    4.5627    3.6973    0.0000 C   0  0
    3.0673    3.8146    0.0000 C   0  0
    6.2976    1.6659    0.0000 C   0  0
    7.4871    2.5798    0.0000 C   0  0
    7.6839    1.0929    0.0000 C   0  0
    6.4948    0.1789    0.0000 O   0  0
    0.8750    2.0230    0.0000 C   0  0
    0.8750   -2.4172    0.0000 C   0  0
   -3.1340    0.0394    0.0000 C   0  0
   -3.0984   -4.6211    0.0000 C   0  0
   -5.7318   -4.6213    0.0000 C   0  0
   -6.9921   -3.9307    0.0000 O   0  0
   -8.2964   -3.1881    0.0000 C   0  0  2  0  0  0
   -8.3023   -1.6881    0.0000 O   0  0
   -9.6043   -0.9432    0.0000 C   0  0
  -10.9004   -1.6983    0.0000 C   0  0  2  0  0  0
  -10.8945   -3.1983    0.0000 C   0  0  1  0  0  0
   -9.5925   -3.9431    0.0000 C   0  0  1  0  0  0
   -9.5898   -5.4440    0.0000 O   0  0
  -10.8877   -6.1976    0.0000 C   0  0
  -10.8849   -7.6976    0.0000 O   0  0
  -12.1883   -5.4504    0.0000 C   0  0
  -12.1929   -3.9511    0.0000 O   0  0
  -13.4945   -3.2039    0.0000 C   0  0
  -14.7921   -3.9564    0.0000 O   0  0
  -13.4978   -1.7039    0.0000 C   0  0
  -12.2024   -0.9534    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  6
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  6
  9 10  1  0
 10  4  1  0
 10 11  1  6
 12 11  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 17 18  1  1
 16 19  1  6
 15 20  1  1
 14 21  1  6
 21 22  1  0
  8 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  7 26  1  6
 27 24  1  1
 27 28  1  0
 28 29  1  0
 29 23  1  0
 28 30  1  1
 27 31  1  0
 31 32  1  6
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 31  1  0
 34 37  1  1
 37 38  1  0
 37 39  1  0
 37 40  1  0
 24 41  1  1
 23 42  1  6
  7 43  1  0
 43  5  1  0
  3 44  1  0
  3 45  1  0
  2 46  1  1
 47 46  1  1
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 47  1  0
 52 53  1  6
 53 54  1  0
 54 55  2  0
 54 56  1  0
 51 57  1  1
 57 58  1  0
 58 59  2  0
 58 60  1  0
 50 61  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24204

> <plate>
PLATE 010

> <well>
D7

> <supplier_cmpd_name>
Astragaloside I

> <ctcr_id>
13390

> <supplier_cmpd_id>
T3925

> <smiles>
C1[C@@H](C([C@H]2[C@]3(C1)[C@]1([C@@H](C[C@@H]2O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)[C@]2([C@](CC1)([C@H]([C@H](C2)O)[C@]1(C)O[C@@H](CC1)C(C)(C)O)C)C)C3)(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1OC(=O)
C)OC(=O)C)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Astrasieversianin IV",UNII-24CT26I88H,UNII24CT26I88H,91739-00-3,91739003,24CT26I88H,C17797,"Astragaloside I (constituent of astragalus) (DSC)",CHEBI:91024,HY-N0432,HYN0432,"Astragaloside I, >=97 (HP
LC)",s9014,AKOS030526921,ZINC252490585,CS-3711,CS3711,AS-56628,AS56628,Q27163025,T3925,"Astragaloside I"}

> <pdid>
PD060838

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{13996685}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

111106  0  0  0  0            999 V2000
   30.7296    1.8728    0.0000 Na  0  3
   28.2296    1.8728    0.0000 Na  0  3
   25.7296    1.8728    0.0000 Na  0  3
   23.2296    1.8728    0.0000 Na  0  3
   20.7296    1.8728    0.0000 Na  0  3
   -3.9602   -0.6996    0.0000 C   0  0
   -2.5496   -1.2097    0.0000 C   0  0
   -1.4013   -0.2433    0.0000 C   0  0
   -1.6643    1.2334    0.0000 C   0  0
    0.0000   -0.7500    0.0000 C   0  0
    1.3000   -2.2500    0.0000 N   0  0
    1.3000   -3.7500    0.0000 C   0  0
    0.0011   -4.5002    0.0000 O   0  0
    2.6000   -4.5000    0.0000 C   0  0
    2.6031   -6.0008    0.0000 C   0  0
    3.9039   -6.7494    0.0000 C   0  0
    3.9070   -8.2502    0.0000 N   0  0
    5.2078   -8.9988    0.0000 C   0  0
    5.2109  -10.4996    0.0000 S   0  0
    3.9132  -11.2519    0.0000 O   0  5
    6.5110  -11.2477    0.0000 O   0  0
    5.2133  -11.9996    0.0000 O   0  0
    3.9000   -3.7500    0.0000 N   0  0
    5.2000   -4.5000    0.0000 C   0  0
    5.2000   -6.0000    0.0000 O   0  0
    6.5000   -3.7500    0.0000 C   0  0
    7.8000   -4.5000    0.0000 C   0  0
    9.1000   -3.7500    0.0000 C   0  0
    9.1000   -2.2500    0.0000 N   0  0
   10.4000   -1.5000    0.0000 C   0  0
   11.6989   -2.2502    0.0000 O   0  0
   10.4000    0.0000    0.0000 C   0  0
    9.1000    0.7500    0.0000 N   0  0
    9.1000    2.2500    0.0000 C   0  0
   10.3989    3.0002    0.0000 O   0  0
    7.8000    3.0000    0.0000 C   0  0
    6.3214    2.7424    0.0000 C   0  0
    6.3174    1.2416    0.0000 C   0  0
    5.0161    0.4938    0.0000 N   0  0
    5.0121   -1.0070    0.0000 C   0  0
    3.7108   -1.7547    0.0000 S   0  0
    2.4136   -1.0017    0.0000 O   0  5
    3.7068   -3.2547    0.0000 O   0  0
    2.4099   -2.5015    0.0000 O   0  0
    7.8000    4.5000    0.0000 N   0  0
    6.5000    5.2500    0.0000 C   0  0
    6.5000    6.7500    0.0000 O   0  0
    5.2000    4.5000    0.0000 C   0  0
    3.8987    3.7523    0.0000 C   0  0
    2.9356    4.9033    0.0000 C   0  0
    3.4501    6.3132    0.0000 N   0  0
    2.4870    7.4643    0.0000 C   0  0
    3.0014    8.8742    0.0000 S   0  0
    4.4789    9.1331    0.0000 O   0  5
    2.0389   10.0247    0.0000 O   0  0
    3.5162   10.2831    0.0000 O   0  0
    3.9000    5.2500    0.0000 N   0  0
    2.6000    4.5000    0.0000 C   0  0
    1.3011    5.2502    0.0000 O   0  0
    2.6000    3.0000    0.0000 C   0  0
    1.3000    2.2500    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.7054    0.2257    0.0000 O   0  0
    3.8982    2.2469    0.0000 C   0  0
    5.1985    2.9946    0.0000 C   0  0
    3.3829    0.8373    0.0000 C   0  0
    4.3447   -0.3137    0.0000 C   0  0
   11.3623    1.1517    0.0000 C   0  0
   12.8400    0.8938    0.0000 C   0  0
   10.8473    2.5605    0.0000 O   0  0
    7.0162   -2.3407    0.0000 N   0  0
    8.4946   -2.0822    0.0000 C   0  0
    9.4568   -3.2330    0.0000 O   0  0
    9.0108   -0.6730    0.0000 C   0  0
    7.7139    0.0824    0.0000 C   0  0
    7.7187    1.5832    0.0000 C   0  0
    9.0203    2.3303    0.0000 N   0  0
    9.0251    3.8311    0.0000 C   0  0
   10.3267    4.5783    0.0000 S   0  0
   11.6280    5.3243    0.0000 O   0  5
   10.3315    6.0782    0.0000 O   0  0
   11.6236    3.8246    0.0000 O   0  0
   10.3116    0.0756    0.0000 N   0  0
   11.6108   -0.6758    0.0000 C   0  0
   11.6091   -2.1758    0.0000 O   0  0
   13.0892   -0.4173    0.0000 C   0  0
   13.6054    0.9919    0.0000 N   0  0
   15.0838    1.2504    0.0000 C   0  0
   16.0460    0.0997    0.0000 O   0  0
   15.6000    2.6597    0.0000 C   0  0
   14.6397    3.8130    0.0000 C   0  0
   15.1574    5.2217    0.0000 C   0  0
   14.1971    6.3751    0.0000 N   0  0
   14.7149    7.7838    0.0000 C   0  0
   13.7545    8.9371    0.0000 S   0  0
   12.7942   10.0894    0.0000 O   0  5
   14.2720   10.3450    0.0000 O   0  0
   12.2764    8.6818    0.0000 O   0  0
   17.0784    2.9182    0.0000 N   0  0
   17.5946    4.3274    0.0000 C   0  0
   16.6324    5.4782    0.0000 O   0  0
   19.0730    4.5860    0.0000 C   0  0
   19.5892    5.9952    0.0000 C   0  0
   21.0676    6.2537    0.0000 C   0  0
   21.5838    7.6630    0.0000 C   0  0
   23.0622    7.9215    0.0000 C   0  0
   23.5782    9.3300    0.0000 C   0  0
   24.0244    6.7707    0.0000 C   0  0
   14.0543   -1.5667    0.0000 C   0  0
   13.5412   -2.9763    0.0000 C   0  0
   15.5316   -1.3067    0.0000 O   0  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 19 22  2  0
 14 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 41 44  2  0
 36 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 53 55  2  0
 53 56  2  0
 48 57  1  0
 57 58  1  0
 58 59  2  0
 58 60  1  0
 60 61  1  0
 61 62  1  0
 62 10  1  0
 62 63  2  0
 60 64  1  0
 64 65  1  0
 64 66  1  0
 66 67  1  0
 32 68  1  0
 68 69  1  0
 68 70  1  0
 26 71  1  0
 71 72  1  0
 72 73  2  0
 72 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 79 81  2  0
 79 82  2  0
 74 83  1  0
 83 84  1  0
 84 85  2  0
 84 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  2  0
 88 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 95 97  2  0
 95 98  2  0
 90 99  1  0
 99100  1  0
100101  2  0
100102  1  0
102103  1  0
103104  1  0
104105  1  0
105106  1  0
106107  1  0
106108  1  0
 86109  1  0
109110  1  0
109111  1  0
M  CHG  8   1   1   2   1   3   1   4   1   5   1  20  -1  42  -1  54  -1
M  CHG  2  80  -1  96  -1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24205

> <plate>
PLATE 010

> <well>
D8

> <supplier_cmpd_name>
Colistimethate Sodium

> <ctcr_id>
2930

> <supplier_cmpd_id>
T3501

> <smiles>
[Na+].[Na+].[Na+].[Na+].[Na+].CCC(C)C1NC(=O)C(CCNC[S]([O-])(=O)=O)NC(=O)C(CCNC(=O)C(NC(=O)C(CCNC[S]([O-])(=O)=O)NC(=O)C(CCNC[S]([O-])(=O)=O)NC(=O)C(NC1=O)C(C)CC)C(C)O)NC(=O)C(CCNC[S]([O-])(=O)=O)NC(=O
)C(NC(=O)C(CCNC[S]([O-])(=O)=O)NC(=O)CCCCC(C)C)C(C)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SPECTRUM1500206,HMS501I10,HMS1920A10,HMS2091G18,CCG-39757,CCG39757,NCGC00094630-02,NCGC0009463002,"(Brit.J.Pharmacol.Chemother. 23:552 (1964))",1500206,"COLISTIMETHATE SODIUM"}

> <pdid>

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{5702027}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 29 32  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    2.5981   -1.5000    0.0000 O   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -5.3228   -1.2136    0.0000 O   0  0
   -6.2045    0.0000    0.0000 C   0  0  2  0  0  0
   -5.3229    1.2135    0.0000 C   0  0
   -7.7028    0.0000    0.0000 C   0  0
   -8.4524    1.2992    0.0000 C   0  0
   -9.2028    0.0007    0.0000 C   0  0
   -8.4540   -1.2993    0.0000 O   0  0
   -9.9548   -1.2993    0.0000 C   0  0  2  0  0  0
  -10.7023    0.0012    0.0000 O   0  0
  -12.2023    0.0043    0.0000 C   0  0  1  0  0  0
  -12.9549   -1.2932    0.0000 C   0  0  2  0  0  0
  -12.2075   -2.5938    0.0000 C   0  0  1  0  0  0
  -10.7076   -2.5968    0.0000 C   0  0  1  0  0  0
   -9.9602   -3.8974    0.0000 O   0  0
  -12.9602   -3.8913    0.0000 O   0  0
  -14.4549   -1.2902    0.0000 O   0  0
  -12.9474    1.3071    0.0000 C   0  0
  -12.1929    2.6035    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11  1  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14  7  1  0
 13 15  1  1
 15 16  1  0
 15 17  1  0
 15 18  1  0
 19 18  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 24 25  1  6
 23 26  1  1
 22 27  1  6
 21 28  1  1
 28 29  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24206

> <plate>
PLATE 010

> <well>
D9

> <supplier_cmpd_name>
Nodakenin

> <ctcr_id>
11991

> <supplier_cmpd_id>
T3872

> <smiles>
c1(=O)ccc2cc3c(cc2o1)O[C@H](C3)C(C)(C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO

> <pd_targets>
{ALDH1A1,GAA,ACHE,L3MBTL1,HPGD}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Oxidoreductase,Hydrolase,Protease,Reader,"Cysteine protease","Methyl-lysine/arginine binding protein","Cysteine protease CA clan","MBT domain","Cysteine protease C1A fam
ily"}

> <pathway_chembl>
{Enzymes,"3.2.1.- Glycosidases","Acetylcholine turnover","Eicosanoid turnover","Prostaglandin synthases"}

> <pathway_reactome>
{Metabolism,Disease,"Gene expression (Transcription)","Biological oxidations","Diseases of metabolism","Metabolism of lipids","RNA Polymerase II Transcription","Phase I - Functionalization of compound
s","Diseases of carbohydrate metabolism","Phospholipid metabolism","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","Ethanol oxidation","Glycogen storage dis
eases","Glycerophospholipid biosynthesis","Transcriptional Regulation by TP53","Biosynthesis of DHA-derived SPMs","Glycogen storage disease type II (GAA)","Synthesis of PC","Regulation of TP53 Activit
y","Biosynthesis of D-series resolvins","Regulation of TP53 Activity through Methylation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Nodakenin,495-31-8,495318,(+)-Marmesinin,(+)Marmesinin,UNII-S2KTH28M3N,UNIIS2KTH28M3N,S2KTH28M3N,MLS000563463,CHEBI:7607,CHEMBL459825,AC1L2JF8,"Nodakenetin, beta-D-glucopyranoside","Nodakenetin, beta
Dglucopyranoside",cid_73191,cid73191,cid-73191,"cid 73191",MEGxp0_001251,MEGxp0001251,MEGxp0-001251,"MEGxp0 001251",SCHEMBL22099973,HMS2208A17,HMS3886P20,HY-N0825,HYN0825,ZINC4097985,8185AH,BDBM502423
,T3872}

> <pdid>
PD065179

> <targets>
{AChE}

> <classes>
{Neuroscience}

> <pubchem_cids>
{73191}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 55 61  0  0  1  0            999 V2000
    7.7988   -1.4819    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0  2  0  0  0
    6.4920    0.7636    0.0000 C   0  0  1  0  0  0
    5.1903    1.5091    0.0000 C   0  0  1  0  0  0
    3.8939    0.7546    0.0000 C   0  0  2  0  0  0
    3.8990   -0.7455    0.0000 C   0  0  1  0  0  0
    5.2007   -1.4909    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    2.6015   -2.9986    0.0000 C   0  0  1  0  0  0
    3.9027   -3.7449    0.0000 C   0  0
    3.9070   -5.2449    0.0000 C   0  0
    2.6101   -5.9986    0.0000 C   0  0  1  0  0  0
    1.3089   -5.2523    0.0000 C   0  0  2  0  0  0
    1.3046   -3.7523    0.0000 C   0  0  1  0  0  0
    1.3371   -2.2526    0.0000 C   0  0
    0.0434   -4.5274    0.0000 C   0  0
   -0.8477   -4.0736    0.0000 O   0  0
    0.0120   -6.0060    0.0000 C   0  0
    0.0163   -7.5060    0.0000 C   0  0
    1.3175   -8.2523    0.0000 C   0  0  2  0  0  0
    2.6144   -7.4986    0.0000 C   0  0  2  0  0  0
    3.9155   -8.2449    0.0000 C   0  0
    3.9198   -9.7449    0.0000 C   0  0
    2.6229  -10.4985    0.0000 C   0  0
    2.6272  -11.9985    0.0000 C   0  0
    3.9283  -12.7449    0.0000 C   0  0
    3.9326  -14.2448    0.0000 C   0  0
    2.6357  -14.9985    0.0000 C   0  0
    1.3345  -14.2522    0.0000 C   0  0
    1.3303  -12.7522    0.0000 C   0  0  2  0  0  0
    0.0291  -12.0059    0.0000 C   0  0  1  0  0  0
    0.0248  -10.5059    0.0000 C   0  0
    1.3217   -9.7522    0.0000 C   0  0  1  0  0  0
    0.4543   -9.2547    0.0000 C   0  0
   -1.2678  -12.7596    0.0000 O   0  0
    2.8090  -13.0087    0.0000 C   0  0
    3.1543  -13.9471    0.0000 O   0  0
    5.2113  -13.4608    0.0000 C   0  0
    3.9016  -15.7445    0.0000 C   0  0
    0.4529   -8.7547    0.0000 C   0  0
    3.9112   -6.7449    0.0000 C   0  0
    2.5923    1.5001    0.0000 O   0  0
    5.1882    3.0099    0.0000 O   0  0
    6.4865    3.7630    0.0000 C   0  0  1  0  0  0
    6.4865    5.2630    0.0000 C   0  0  1  0  0  0
    7.7856    6.0130    0.0000 C   0  0  2  0  0  0
    9.0846    5.2630    0.0000 C   0  0  1  0  0  0
    9.0846    3.7630    0.0000 C   0  0  2  0  0  0
    7.7856    3.0130    0.0000 O   0  0
   10.3859    3.0153    0.0000 C   0  0
   11.6839    3.7671    0.0000 O   0  0
   10.3837    6.0130    0.0000 O   0  0
    7.7856    7.5130    0.0000 O   0  0
    5.1875    6.0130    0.0000 O   0  0
    7.7884    1.5181    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  1
  9  8  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 14 15  1  1
 14 16  1  0
 16 17  1  0
 13 18  1  1
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 12  1  0
 21 22  1  1
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 25  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 20  1  0
 33 24  1  0
 33 34  1  6
 31 35  1  6
 30 36  1  1
 36 37  1  0
 27 38  1  0
 27 39  1  0
 20 40  1  1
 12 41  1  1
  5 42  1  6
  4 43  1  1
 44 43  1  1
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 44  1  0
 48 50  1  1
 50 51  1  0
 47 52  1  6
 46 53  1  1
 45 54  1  6
  3 55  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24207

> <plate>
PLATE 010

> <well>
D10

> <supplier_cmpd_name>
Saikosaponin B2

> <ctcr_id>
13164

> <supplier_cmpd_id>
T3810

> <smiles>
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]1CC[C@]2([C@H]([C@]1(C)CO)CC[C@@]1([C@@H]2C=CC2=C3CC(CC[C@@]3([C@@H](C[C@@]12C)O)CO)(C)C)C)C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"AIKOSAPONIN B","Saikosaponin B2",58316-41-9,58316419,SaikosaponinB2,Q63395661,SCHEMBL7523565,CHEMBL3792981,HY-N0248,HYN0248,s9303,ZINC85643336,AKOS037514824,CCG-270463,CCG270463,P556,CS-0008279,CS00
08279,316S419,Q-100669,Q100669}

> <pdid>
PD065011

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{21637642}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 56 62  0  0  1  0            999 V2000
   -1.3065   -5.2452    0.0000 O   0  0
   -1.3065   -3.7452    0.0000 C   0  0  2  0  0  0
   -2.6056   -2.9953    0.0000 C   0  0  1  0  0  0
   -3.9047   -3.7453    0.0000 C   0  0  1  0  0  0
   -3.9046   -5.2453    0.0000 C   0  0  2  0  0  0
   -2.6055   -5.9953    0.0000 C   0  0  2  0  0  0
   -2.6055   -7.4953    0.0000 C   0  0
   -5.2036   -5.9954    0.0000 O   0  0
   -5.2037   -2.9954    0.0000 O   0  0
   -2.6058   -1.4953    0.0000 O   0  0
   -0.0053   -2.9973    0.0000 O   0  0
    1.2935   -3.7495    0.0000 C   0  0  1  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    3.8915   -3.7585    0.0000 O   0  0
    3.8864   -5.2585    0.0000 C   0  0  1  0  0  0
    2.5847   -6.0040    0.0000 C   0  0  2  0  0  0
    1.2883   -5.2495    0.0000 C   0  0  2  0  0  0
   -0.0133   -5.9950    0.0000 O   0  0
    2.5796   -7.5040    0.0000 O   0  0
    5.1851   -6.0107    0.0000 C   0  0
    5.1839   -7.5107    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    3.8976   -0.7537    0.0000 C   0  0  2  0  0  0
    3.9019    0.7463    0.0000 C   0  0  1  0  0  0
    2.6050    1.5000    0.0000 C   0  0
    2.6093    3.0000    0.0000 C   0  0  2  0  0  0
    3.9104    3.7463    0.0000 C   0  0
    5.2073    2.9926    0.0000 C   0  0
    5.2031    1.4926    0.0000 C   0  0  2  0  0  0
    6.4999    0.7389    0.0000 C   0  0  2  0  0  0
    6.4957   -0.7611    0.0000 C   0  0  1  0  0  0
    5.1945   -1.5074    0.0000 C   0  0
    7.7926   -1.5148    0.0000 C   0  0  2  0  0  0
    8.0735   -2.9822    0.0000 C   0  0
    9.5637   -3.1528    0.0000 C   0  0
   10.1865   -1.7882    0.0000 C   0  0  1  0  0  0
    9.0937   -0.7685    0.0000 C   0  0  1  0  0  0
    9.0980    0.7315    0.0000 C   0  0  1  0  0  0
    7.8011    1.4852    0.0000 C   0  0
   10.3992    1.4778    0.0000 O   0  0
   11.6560   -1.4953    0.0000 C   0  0  1  0  0  0
   11.2850   -2.9111    0.0000 O   0  0
   12.5752   -3.6762    0.0000 C   0  0  2  0  0  0
   13.7016   -2.6856    0.0000 C   0  0
   13.1076   -1.3083    0.0000 C   0  0
   12.7144   -5.1680    0.0000 C   0  0
   14.0777   -5.7937    0.0000 C   0  0
   12.8544   -6.6614    0.0000 C   0  0
   11.4912   -6.0362    0.0000 O   0  0
   12.1347   -0.0737    0.0000 C   0  0
    6.5689   -2.3824    0.0000 C   0  0
    7.7968   -0.0148    0.0000 C   0  0
    6.5042    2.2389    0.0000 C   0  0
    1.3124    3.7537    0.0000 O   0  0
    2.6361    0.0003    0.0000 C   0  0
    1.3261    2.2840    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  1
  5  8  1  6
  4  9  1  1
  3 10  1  1
  2 11  1  6
 12 11  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 17 18  1  6
 16 19  1  1
 15 20  1  6
 20 21  1  0
 13 22  1  6
 23 22  1  6
 23 24  1  0
 24 25  1  1
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 23  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 36 35  1  1
 37 36  1  6
 37 33  1  0
 37 38  1  0
 38 39  1  0
 30 39  1  1
 38 40  1  1
 36 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 41  1  0
 43 46  1  6
 46 47  1  0
 46 48  1  0
 46 49  1  0
 41 50  1  1
 33 51  1  6
 31 52  1  1
 29 53  1  1
 26 54  1  1
 25 55  1  0
 25 56  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24208

> <plate>
PLATE 010

> <well>
D11

> <supplier_cmpd_name>
Pseudoginsenoside F11

> <ctcr_id>
13302

> <supplier_cmpd_id>
T3920

> <smiles>
O1[C@H]([C@@H]([C@@H]([C@H]([C@@H]1C)O)O)O)O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO)O[C@@H]1[C@H]2C([C@H](CC[C@@]2([C@@H]2[C@@](C1)([C@@]1(CC[C@@H]([C@H]1[C@@H](C2)O)[C@]1(O[C@H](CC1)C(C)(C)O)C)C)C)C
)O)(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Pseudoginsenoside F11","GINSENOSIDE A1",69884-00-0,69884000,HY-N0541,HYN0541,AKOS037514802,ZINC253387890,CS-3844,CS3844,T3920}

> <pdid>
PD063543

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{21633072}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 41 45  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3039   -3.7494    0.0000 C   0  0  1  0  0  0
    1.3092   -5.2494    0.0000 C   0  0  1  0  0  0
    2.6108   -5.9949    0.0000 C   0  0  2  0  0  0
    3.9073   -5.2404    0.0000 C   0  0  1  0  0  0
    3.9021   -3.7404    0.0000 C   0  0  2  0  0  0
    2.6004   -2.9949    0.0000 O   0  0
    5.2008   -2.9882    0.0000 C   0  0
    6.5013   -3.7355    0.0000 O   0  0
    5.2089   -5.9859    0.0000 O   0  0
    2.6160   -7.4949    0.0000 O   0  0
    0.0128   -6.0039    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    2.5980    6.0000    0.0000 C   0  0
    3.8971    5.2500    0.0000 C   0  0
    3.8971    3.7500    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    3.8971    0.7500    0.0000 O   0  0
    5.1961    3.0000    0.0000 O   0  0
    5.1968    6.0004    0.0000 C   0  0  1  0  0  0
    5.1992    7.5005    0.0000 C   0  0  1  0  0  0
    6.4995    8.2484    0.0000 C   0  0  2  0  0  0
    7.7973    7.4963    0.0000 C   0  0  1  0  0  0
    7.7949    5.9963    0.0000 C   0  0  2  0  0  0
    6.4947    5.2484    0.0000 O   0  0
    9.0951    5.2465    0.0000 C   0  0
   10.3942    5.9963    0.0000 O   0  0
    9.0975    8.2443    0.0000 O   0  0
    6.5019    9.7484    0.0000 O   0  0
    3.9014    8.2526    0.0000 O   0  0
    2.5980    7.5000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 12 14  1  6
 14 15  1  0
 11 16  1  1
 10 17  1  6
  9 18  1  1
  5 19  1  0
  3 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 26 27  1  0
 27  2  1  0
 27 28  2  0
 25 29  1  0
 30 24  1  1
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 30  1  0
 34 36  1  1
 36 37  1  0
 33 38  1  6
 32 39  1  1
 31 40  1  6
 23 41  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24209

> <plate>
PLATE 010

> <well>
E2

> <supplier_cmpd_name>
Neomangiferin

> <ctcr_id>
13186

> <supplier_cmpd_id>
T3804

> <smiles>
c1c2c(cc(c1O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)oc1cc(c(c(c1c2=O)O)[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Neomangiferin,64809-67-2,64809672,MFCD04034741,7-O-beta-D-glucopyranosyl-mangiferin,7ObetaDglucopyranosylmangiferin,Neomangiferin;,"Mangiferin 7-glucoside;","Mangiferin 7glucoside;",Mangiferin-7-O-be
ta-glucoside,Mangiferin7Obetaglucoside,HY-N0723,HYN0723,C25H28O16,ZINC95627883,AKOS025311536,CCG-270142,CCG270142,O908,CS-0009737,CS0009737,N2472,S3782,809N672,Q-,Q,T3804}

> <pdid>
PD065219

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{6918448}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 55 60  0  0  1  0            999 V2000
  -15.5366   -8.4578    0.0000 O   0  0
  -17.0256   -8.6392    0.0000 C   0  0  1  0  0  0
  -17.9271   -7.4403    0.0000 C   0  0  2  0  0  0
  -17.3396   -6.0601    0.0000 C   0  0  1  0  0  0
  -15.8506   -5.8788    0.0000 C   0  0  2  0  0  0
  -14.9490   -7.0777    0.0000 C   0  0  2  0  0  0
  -13.6125   -6.3949    0.0000 O   0  0
  -13.5345   -4.8961    0.0000 C   0  0  1  0  0  0
  -14.7945   -4.0823    0.0000 C   0  0
  -14.7197   -2.5841    0.0000 C   0  0
  -13.3849   -1.8999    0.0000 C   0  0  1  0  0  0
  -12.1248   -2.7137    0.0000 C   0  0  2  0  0  0
  -12.1997   -4.2119    0.0000 C   0  0
  -10.8814   -3.4963    0.0000 C   0  0
  -12.3097   -5.7078    0.0000 C   0  0
  -10.7900   -2.0295    0.0000 C   0  0
  -10.7152   -0.5313    0.0000 C   0  0
  -11.9752    0.2825    0.0000 C   0  0  1  0  0  0
  -11.9004    1.7807    0.0000 C   0  0  2  0  0  0
  -10.7253    2.7034    0.0000 C   0  0
  -11.2573    4.1059    0.0000 C   0  0
  -12.7555    4.0333    0.0000 C   0  0  1  0  0  0
  -13.1604    2.5945    0.0000 C   0  0  1  0  0  0
  -14.4952    1.9103    0.0000 C   0  0  1  0  0  0
  -14.5700    0.4121    0.0000 C   0  0
  -13.3100   -0.4017    0.0000 C   0  0  2  0  0  0
  -15.7552    2.7241    0.0000 O   0  0
  -13.6898    5.2047    0.0000 C   0  0  2  0  0  0
  -12.2066    5.4288    0.0000 C   0  0
  -15.1743    4.9836    0.0000 C   0  0
  -15.7259    3.5878    0.0000 C   0  0
  -17.2103    3.3667    0.0000 C   0  0
  -17.7619    1.9710    0.0000 C   0  0
  -19.2456    1.7500    0.0000 C   0  0
  -16.8291    0.7963    0.0000 C   0  0
  -13.1423    6.6022    0.0000 O   0  0
  -14.0780    7.7756    0.0000 C   0  0  2  0  0  0
  -13.5272    9.1709    0.0000 O   0  0
  -14.4601   10.3455    0.0000 C   0  0  1  0  0  0
  -15.9438   10.1249    0.0000 C   0  0  2  0  0  0
  -16.4946    8.7297    0.0000 C   0  0  1  0  0  0
  -15.5617    7.5551    0.0000 C   0  0  1  0  0  0
  -16.1126    6.1599    0.0000 O   0  0
  -17.9783    8.5092    0.0000 O   0  0
  -16.8766   11.2996    0.0000 O   0  0
  -13.9061   11.7404    0.0000 C   0  0
  -12.4221   11.9588    0.0000 O   0  0
  -10.5681    1.0913    0.0000 C   0  0
  -10.6404    0.9668    0.0000 C   0  0
  -14.6449   -1.0860    0.0000 C   0  0
  -15.2632   -4.4986    0.0000 O   0  0
  -18.2411   -4.8613    0.0000 O   0  0
  -19.4161   -7.6216    0.0000 O   0  0
  -17.6106  -10.0213    0.0000 C   0  0
  -16.7073  -11.2189    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  6
  8  7  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 13 14  1  0
 13 15  1  0
 12 16  1  1
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 22 21  1  1
 23 22  1  6
 23 19  1  0
 23 24  1  0
 24 25  1  0
 26 25  1  1
 26 11  1  0
 26 18  1  0
 24 27  1  1
 22 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  3
 33 34  1  0
 33 35  1  0
 28 36  1  0
 37 36  1  1
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 37  1  0
 42 43  1  6
 41 44  1  1
 40 45  1  6
 39 46  1  1
 46 47  1  0
 19 48  1  6
 18 49  1  1
 11 50  1  1
  5 51  1  1
  4 52  1  6
  3 53  1  1
  2 54  1  6
 54 55  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24210

> <plate>
PLATE 010

> <well>
E3

> <supplier_cmpd_name>
Ginsenoside F2

> <ctcr_id>
11878

> <supplier_cmpd_id>
T3916

> <smiles>
O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@]1([C@@]3(CC[C@@H]([C@H]3[C@@H](C[C@H]21)O)[C@](C)(CCC=C(C)C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)C)C)C)O)O)O)CO

> <pd_targets>
{PRKAA2,PRKAB1,PRKAG1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CAMK protein kinase group","CAMK protein kinase CAMK1 family","CAMK protein kinase AMPK subfamily"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"calcium channel blocker"}

> <synonyms>
{"ginsenoside F2",62025-49-4,62025494,CHEMBL1095007,CHEBI:77145,ginsenoside-F2,ginsenosideF2,"20(S)-Ginsenoside F2","20(S)Ginsenoside F2",20(S)-Ginsenoside-F2,20(S)GinsenosideF2,"Sg(S)-ginsenoside f2"
,"Sg(S)ginsenoside f2","(20S)-ginsenoside F2","(20S)ginsenoside F2","20-(S)-Ginsenoside F2",SCHEMBL17576511,DTXSID20432763,BDBM50317538,MFCD0641094,T3916,"Ginsenoside F2"}

> <pdid>
PD065133

> <targets>
{"Apoptosis inducer"}

> <classes>
{Apoptosis}

> <pubchem_cids>
{9918692}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  3
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2982   -3.7531    0.0000 O   0  0
    1.2961   -5.2531    0.0000 C   0  0
   -1.3021   -5.2508    0.0000 O   0  0
   -2.6022   -5.9990    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.6004    5.9977    0.0000 O   0  0
   -3.8983    5.2459    0.0000 C   0  0
    0.0000    7.5000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  1  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
  8 13  1  0
 13 14  1  0
  3 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18  2  1  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 15  1  0
 21 23  1  0
 23 24  1  0
 20 25  1  0
M  CHG  1   2   1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24211

> <plate>
PLATE 010

> <well>
E4

> <supplier_cmpd_name>
Jatrorrhizine

> <ctcr_id>
11789

> <supplier_cmpd_id>
T3933

> <smiles>
c1[n+]2c(cc3ccc(c(c13)OC)OC)c1c(CC2)cc(c(c1)OC)O

> <pd_targets>
{NA,KDM4E,LMNA,POLB,CYP3A4,ALD,GAA,RAD52,MAPT,RORC}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other nuclear protein","Other cytosolic protein","Transcription factor",Hydrolase,Eraser,"Cytochrome P450","Nuclear receptor","Lysine demethylase","Cytochrome P450 fami
ly 3","Nuclear hormone receptor subfamily 1","Jumonji domain-containing","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 3A4","Nuclear hormone receptor subf
amily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","Cytochrome P450","3.2.1.- Glycosidases","Nuclear hormone receptors","1.14.11.- Histone demethylases","CYP3 family","1F. Retinoic acid-related orphans"
}

> <pathway_reactome>
{"Cell Cycle","DNA Repair",Metabolism,Disease,"Neuronal System","Gene expression (Transcription)",Mitotic,"Base Excision Repair","Metabolism of lipids","Diseases of metabolism","DNA Double-Strand Brea
k Repair","Transmission across Chemical Synapses","RNA Polymerase II Transcription","M Phase","Resolution of Abasic Sites (AP sites)","Biosynthesis of specialized proresolving mediators (SPMs)","Disea
ses of carbohydrate metabolism","Homology Directed Repair","Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway","Mitotic Metaphase and Anaphase","Resolutio
n of AP sites via the multiple-nucleotide patch replacement pathway","Biosynthesis of DHA-derived SPMs","Glycogen storage diseases","HDR through Homologous Recombination (HRR) or Single Strand Anneali
ng (SSA)","Activation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX3","Mitotic Anaphase","PCNA-Dependent Long Patch Base Excision Repair","Biosynthesis of maresins","G
lycogen storage disease type II (GAA)","HDR through Single Strand Annealing (SSA)","Post NMDA receptor activation events","RUNX3 Regulates Immune Response and Cell Migration","Nuclear Envelope (NE) Re
assembly","Biosynthesis of maresin-like SPMs","Activation of AMPK downstream of NMDARs","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Jatrorrhizine,3621-38-3,3621383,neprotin,Yatrorizine,jateorrhizine,"2,9,10-trimethoxy-5,6-dihydroisoquinolino(2,1-b)isoquinolin-7-ium-3-ol","2,9,10trimethoxy5,6dihydroisoquinolino(2,1b)isoquinolin7iu
m3ol",UNII-091S1F8V5Q,UNII091S1F8V5Q,"3-Hydroxy-2,9,10-trimethoxy-5,6-dihydroisoquinolino(3,2-a)isoquinolin-7-ium","3Hydroxy2,9,10trimethoxy5,6dihydroisoquinolino(3,2a)isoquinolin7ium",CHEBI:6087,CHEM
,T3933,T2986,"Jatrorrhizine hydrochloride"}

> <pdid>
PD065121

> <targets>
{MAO-A,MAO-B}

> <classes>
{Metabolism}

> <pubchem_cids>
{72323}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 27 28  0  0  0  0            999 V2000
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    6.4897   -5.2632    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3032    3.7490    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    7.7798  -10.5202    0.0000 C   0  0
    7.7746  -12.0202    0.0000 C   0  0
    6.4729  -12.7657    0.0000 C   0  0
    5.1765  -12.0112    0.0000 C   0  0
    5.1817  -10.5112    0.0000 C   0  0
    6.4678  -14.2657    0.0000 O   0  0
    9.0733  -12.7724    0.0000 O   0  0
   10.3738  -12.0251    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 12 17  1  0
 17 18  1  0
  1 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 22 25  1  0
 21 26  1  0
 26 27  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24212

> <plate>
PLATE 010

> <well>
E5

> <supplier_cmpd_name>
Tetrahydro Curcumin

> <ctcr_id>
11496

> <supplier_cmpd_id>
T3735

> <smiles>
C(CC(=O)CC(=O)CCc1cc(c(cc1)O)OC)c1cc(c(cc1)O)OC

> <pd_targets>
{ACHE,ALOX5,OR51E2}

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

> <pathway_chembl>
{Enzymes,"Acetylcholine turnover","Eicosanoid turnover",Lipoxygenases}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Metabolism of lipids","Signaling by GPCR","Phospholipid metabolism","Biosynthesis of specialized proresolving mediators (SPMs)","GPCR downstream signalling","Glycero
phospholipid biosynthesis","Biosynthesis of DPA-derived SPMs","G alpha (s) signalling events","Synthesis of PC","Biosynthesis of DPAn-3 SPMs","Olfactory Signaling Pathway","Biosynthesis of DPAn-3-deri
ved 13-series resolvins"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Tetrahydrocurcumin,36062-04-1,36062041,"1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-dione","1,7bis(4hydroxy3methoxyphenyl)heptane3,5dione",Sabiwhite,Tetrahydrodiferuloylmethane,"1,7-Bis(4-hydroxy-3
-methoxyphenyl)-3,5-heptanedione","1,7Bis(4hydroxy3methoxyphenyl)3,5heptanedione","3,5-Heptanedione, 1,7-bis(4-hydroxy-3-methoxyphenyl)-","3,5Heptanedione, 1,7bis(4hydroxy3methoxyphenyl)",U,T3735,"Tet
rahydro Curcumin"}

> <pdid>
PD063728

> <targets>
{Autophagy,CYP2C9,CYP3A4,"Endogenous Metabolite"}

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

> <pubchem_cids>
{124072}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 24 26  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -5.1953    1.5031    0.0000 C   0  0
   -5.1932    3.0039    0.0000 C   0  0
   -6.4914    3.7570    0.0000 C   0  0
   -6.4893    5.2570    0.0000 C   0  0
   -7.7918    3.0092    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.6012   -3.0004    0.0000 C   0  0
    3.9014   -3.7484    0.0000 C   0  0
    5.1993   -2.9963    0.0000 C   0  0
    5.1969   -1.4963    0.0000 C   0  0
    3.8967   -0.7484    0.0000 C   0  0
    6.4995   -3.7442    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  1  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  5  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
  9 17  1  0
  1 18  1  1
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24213

> <plate>
PLATE 010

> <well>
E6

> <supplier_cmpd_name>
Bavachin

> <ctcr_id>
12254

> <supplier_cmpd_id>
T3846

> <smiles>
[C@H]1(CC(=O)c2c(O1)cc(c(c2)CC=C(C)C)O)c1ccc(cc1)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Bavachin,19879-32-4,19879324,CORYFOLIN,(S)-7-Hydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-en-1-yl)chroman-4-one,(S)7Hydroxy2(4hydroxyphenyl)6(3methylbut2en1yl)chroman4one,CHEMBL469444,SCHEMBL4223610,
HY-N0233,HYN0233,MFCD11617359,s5469,ZINC15115057,AKOS032962062,CCG-267746,CCG267746,CS-6113,CS6113,W1593,879B324,T3846}

> <pdid>
PD044198

> <targets>
{ER¦Á,ER¦Â,Estrogen Receptor/ERR}

> <classes>
{Endocrinology/Hormones,Others}

> <pubchem_cids>
{14236566}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 74 82  0  0  1  0            999 V2000
    3.8864   -5.2585    0.0000 C   0  0  2  0  0  0
    2.5847   -6.0040    0.0000 C   0  0  1  0  0  0
    1.2883   -5.2495    0.0000 C   0  0  1  0  0  0
    1.2935   -3.7495    0.0000 C   0  0  2  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    3.8915   -3.7585    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0  1  0  0  0
   -3.8971    3.7500    0.0000 C   0  0  2  0  0  0
   -4.2297    5.2071    0.0000 C   0  0
   -5.7225    5.3543    0.0000 C   0  0  2  0  0  0
   -6.8416    6.3501    0.0000 O   0  0
   -8.1358    5.5918    0.0000 C   0  0  1  0  0  0
   -7.8146    4.1266    0.0000 C   0  0  2  0  0  0
   -6.3238    3.9801    0.0000 C   0  0  2  0  0  0
   -5.1962    3.0000    0.0000 C   0  0  1  0  0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    0.0000    0.0000 C   0  0
   -6.5611    2.3779    0.0000 C   0  0
   -8.8109    3.0053    0.0000 C   0  0
   -8.2771    7.0726    0.0000 C   0  0
   -7.0690    7.9630    0.0000 C   0  0
   -7.2351    9.4546    0.0000 C   0  0  2  0  0  0
   -6.0269   10.3450    0.0000 C   0  0
   -6.1930   11.8366    0.0000 O   0  0
   -4.9849   12.7270    0.0000 C   0  0  1  0  0  0
   -5.1487   14.2181    0.0000 C   0  0  1  0  0  0
   -3.9394   15.1056    0.0000 C   0  0  2  0  0  0
   -2.5662   14.5020    0.0000 C   0  0  1  0  0  0
   -2.4023   13.0110    0.0000 C   0  0  2  0  0  0
   -3.6116   12.1235    0.0000 O   0  0
   -1.0271   12.4100    0.0000 C   0  0
    0.1810   13.2992    0.0000 O   0  0
   -1.3569   15.3895    0.0000 O   0  0
   -4.1034   16.5966    0.0000 O   0  0
   -6.5219   14.8217    0.0000 O   0  0
   -8.6093   10.0558    0.0000 C   0  0
   -9.3198    4.6907    0.0000 O   0  0
  -10.6944    5.2910    0.0000 C   0  0
   -0.0053   -2.9973    0.0000 O   0  0
   -1.3065   -3.7451    0.0000 C   0  0  1  0  0  0
   -2.6056   -2.9952    0.0000 C   0  0  1  0  0  0
   -3.9047   -3.7453    0.0000 C   0  0  1  0  0  0
   -3.9046   -5.2453    0.0000 C   0  0  2  0  0  0
   -2.6055   -5.9952    0.0000 C   0  0  1  0  0  0
   -1.3065   -5.2452    0.0000 O   0  0
   -2.6055   -7.4952    0.0000 C   0  0
   -5.2036   -5.9953    0.0000 O   0  0
   -5.2037   -2.9953    0.0000 O   0  0
   -2.6057   -1.4952    0.0000 O   0  0
   -0.0133   -5.9950    0.0000 O   0  0
    2.5826   -7.5048    0.0000 O   0  0
    3.8809   -8.2579    0.0000 C   0  0  1  0  0  0
    3.8809   -9.7579    0.0000 C   0  0  1  0  0  0
    5.1800  -10.5079    0.0000 C   0  0  1  0  0  0
    6.4790   -9.7579    0.0000 C   0  0  2  0  0  0
    6.4790   -8.2579    0.0000 C   0  0  1  0  0  0
    5.1800   -7.5079    0.0000 O   0  0
    7.7781   -7.5079    0.0000 C   0  0
    7.7781  -10.5079    0.0000 O   0  0
    5.1800  -12.0079    0.0000 O   0  0
    2.5819  -10.5079    0.0000 O   0  0
    5.1820   -6.0160    0.0000 C   0  0
    6.4856   -5.2740    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  6
  8  7  1  1
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  1
 16 15  1  1
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 19  1  1
 20 16  1  0
 20 21  1  0
 21 14  1  0
 21 22  1  0
 22 23  1  0
 24 23  1  1
 24 13  1  0
 24 25  1  0
 25 10  1  0
 25 26  1  0
 26 27  1  0
 27  8  1  0
 25 28  1  1
 21 29  1  1
 19 30  1  6
 18 31  1  1
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 36 35  1  1
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 36  1  0
 40 42  1  1
 42 43  1  0
 39 44  1  6
 38 45  1  1
 37 46  1  6
 33 47  1  1
 18 48  1  0
 48 49  1  0
  4 50  1  1
 51 50  1  6
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 51  1  0
 55 57  1  1
 54 58  1  6
 53 59  1  1
 52 60  1  1
  3 61  1  6
  2 62  1  6
 63 62  1  6
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 63  1  0
 67 69  1  1
 66 70  1  6
 65 71  1  1
 64 72  1  1
  1 73  1  6
 73 74  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24214

> <plate>
PLATE 010

> <well>
E7

> <supplier_cmpd_name>
Methyl protodioscin

> <ctcr_id>
13632

> <supplier_cmpd_id>
T3771

> <smiles>
[C@H]1([C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]1CC2=CC[C@H]3[C@@H]4C[C@@H]5O[C@@]([C@H]([C@@H]5[C@]4(CC[C@@H]3[C@]2(CC1)C)C)C)(CC[C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)OC)O[C@H]1[C@@H]([C@
@H]([C@H]([C@@H](O1)C)O)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Methyl protodioscin",54522-52-0,54522520,AKOS037514736,ACN-035211,ACN035211,T3771}

> <pdid>
PD065261

> <targets>
{"Apoptosis inducer"}

> <classes>
{Apoptosis}

> <pubchem_cids>
{102004398}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 57 59  0  0  1  0            999 V2000
   12.9658  -19.5343    0.0000 C   0  0
   14.2662  -18.7866    0.0000 O   0  0
   11.6676  -18.7813    0.0000 C   0  0
   11.6698  -17.2804    0.0000 C   0  0
   10.3716  -16.5273    0.0000 C   0  0
   10.3737  -15.0265    0.0000 C   0  0
    9.0755  -14.2734    0.0000 C   0  0
    9.0776  -12.7726    0.0000 C   0  0
    7.7794  -12.0195    0.0000 C   0  0
    7.7815  -10.5187    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -3.8983   -0.7459    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
    5.1937   -3.0093    0.0000 C   0  0
    7.7858   -7.5171    0.0000 C   0  0
    7.7751  -15.0212    0.0000 C   0  0
   10.3673  -19.5290    0.0000 C   0  0
   12.9637  -21.0352    0.0000 O   0  0
   14.2619  -21.7882    0.0000 C   0  0  1  0  0  0
   14.2620  -23.2883    0.0000 C   0  0  1  0  0  0
   15.5610  -24.0383    0.0000 C   0  0  1  0  0  0
   16.8600  -23.2883    0.0000 C   0  0  1  0  0  0
   16.8601  -21.7883    0.0000 C   0  0  2  0  0  0
   15.5610  -21.0383    0.0000 O   0  0
   18.1614  -21.0406    0.0000 C   0  0
   19.4601  -21.7929    0.0000 O   0  0
   20.7614  -21.0452    0.0000 C   0  0  1  0  0  0
   22.0604  -21.7952    0.0000 C   0  0  1  0  0  0
   23.3595  -21.0453    0.0000 C   0  0  2  0  0  0
   23.3596  -19.5453    0.0000 C   0  0  1  0  0  0
   22.0606  -18.7952    0.0000 C   0  0  2  0  0  0
   20.7615  -19.5451    0.0000 O   0  0
   22.0637  -17.2944    0.0000 C   0  0
   23.3639  -16.5463    0.0000 O   0  0
   24.6587  -18.7953    0.0000 O   0  0
   24.6585  -21.7953    0.0000 O   0  0
   22.0604  -23.2952    0.0000 O   0  0
   18.1591  -24.0384    0.0000 O   0  0
   15.5610  -25.5383    0.0000 O   0  0
   12.9629  -24.0383    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 20 19  1  6
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 24 26  1  6
 26 27  1  0
 23 28  1  1
 22 29  1  6
 21 30  1  1
 16 31  1  0
 12 32  1  0
  7 33  1  0
  3 34  1  0
  1 35  1  0
 36 35  1  6
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 36  1  0
 40 42  1  6
 42 43  1  0
 44 43  1  6
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 44  1  0
 48 50  1  6
 50 51  1  0
 47 52  1  1
 46 53  1  6
 45 54  1  1
 39 55  1  1
 38 56  1  1
 37 57  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24215

> <plate>
PLATE 010

> <well>
E8

> <supplier_cmpd_name>
Crocin II

> <ctcr_id>
13161

> <supplier_cmpd_id>
T3779

> <smiles>
C(=O)(/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)\C)\C)/C)/C)O[C@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Crocin II"}

> <pdid>
PD013658

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{132399078}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 25 27  0  0  1  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0039    0.0000 C   0  0  1  0  0  0
    3.8915    3.7585    0.0000 C   0  0  2  0  0  0
    5.1932    3.0131    0.0000 O   0  0
    3.8863    5.2585    0.0000 C   0  0  1  0  0  0
    5.1827    6.0130    0.0000 O   0  0
    2.5847    6.0040    0.0000 C   0  0  2  0  0  0
    2.5795    7.5040    0.0000 O   0  0
    1.2883    5.2495    0.0000 C   0  0  1  0  0  0
   -0.0126    5.9981    0.0000 C   0  0
   -0.0156    7.4981    0.0000 O   0  0
    1.2934    3.7495    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  6
 14 15  1  0
 13 16  1  0
 16  6  1  0
  4 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 18  1  0
 24 25  2  0
 25  3  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24216

> <plate>
PLATE 010

> <well>
E9

> <supplier_cmpd_name>
Scopolin

> <ctcr_id>
13159

> <supplier_cmpd_id>
T3888

> <smiles>
COc1c(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)cc2oc(=O)ccc2c1

> <pd_targets>
{CA7,CA9,CA1,CA12,CA13}

> <pathway_gtopdb>
{Enzyme,Lyase}

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

> <pathway_reactome>
{Metabolism,"Cellular responses to external stimuli","Immune System","Reversible hydration of carbon dioxide","Cellular responses to stress","Cytokine Signaling in Immune system","Cellular response to
 hypoxia","Signaling by Interleukins","Regulation of gene expression by Hypoxia-inducible Factor","Interleukin-12 family signaling","Interleukin-12 signaling","Gene and protein expression by JAK-STAT 
signaling after Interleukin-12 stimulation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Scopolin,531-44-2,531442,Scopoloside,Murrayin,"Scopoletin 7-glucoside","Scopoletin 7glucoside",UNII-1Y49270PY8,UNII1Y49270PY8,7beta-D-Glucopyranosyloxy-6-methoxycumarin,7betaDGlucopyranosyloxy6methox
ycumarin,CHEMBL225024,CHEBI:16065,1Y49270PY8,"6-methoxy-2-oxo-2H-chromen-7-yl beta-D-glucopyranoside","6methoxy2oxo2Hchromen7yl betaDglucopyranoside","scopoletin glucoside",Scopol,T3888}

> <pdid>
PD065163

> <targets>
{Others,Sirtuin}

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

> <pubchem_cids>
{439514}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 39 42  0  0  1  0            999 V2000
    0.3114   -2.9665    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0  1  0  0  0
    2.4133   -1.7530    0.0000 C   0  0  2  0  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 C   0  0
    5.1936    3.0093    0.0000 O   0  0
    3.8912    5.2578    0.0000 O   0  0
    5.1894    6.0109    0.0000 C   0  0  2  0  0  0
    5.1872    7.5118    0.0000 C   0  0
    6.4854    8.2649    0.0000 C   0  0
    6.4855    9.7649    0.0000 C   0  0
    7.7845   10.5149    0.0000 C   0  0
    9.0835    9.7650    0.0000 C   0  0
    9.0836    8.2650    0.0000 C   0  0
    7.7846    7.5149    0.0000 C   0  0
   10.3825   10.5150    0.0000 O   0  0
    7.7844   12.0149    0.0000 O   0  0
    6.4920    5.2655    0.0000 C   0  0
    7.7886    6.0196    0.0000 O   0  0
    6.4972    3.7655    0.0000 O   0  0
    3.8794   -1.4442    0.0000 C   0  0
    4.8818   -2.5602    0.0000 O   0  0
    4.3452   -0.0183    0.0000 O   0  0
    2.5536   -4.4230    0.0000 C   0  0
    4.0445   -4.5346    0.0000 C   0  0
    4.6946   -5.8864    0.0000 C   0  0
    3.8490   -7.1253    0.0000 C   0  0
    2.3532   -7.0124    0.0000 C   0  0
    1.7031   -5.6606    0.0000 C   0  0
    4.4991   -8.4771    0.0000 O   0  0
    6.1904   -5.9992    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  1  1  0
  9  4  1  0
  8 10  1  0
  5 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 16 15  1  6
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
 20 25  1  0
 16 26  1  0
 26 27  2  0
 26 28  1  0
  3 29  1  6
 29 30  2  0
 29 31  1  0
  2 32  1  1
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 32  1  0
 35 38  1  0
 34 39  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24217

> <plate>
PLATE 010

> <well>
E10

> <supplier_cmpd_name>
lithospermic acid

> <ctcr_id>
12533

> <supplier_cmpd_id>
T3683

> <smiles>
O1[C@@H]([C@H](c2c(ccc(c12)O)/C=C/C(=O)O[C@H](Cc1cc(c(cc1)O)O)C(=O)O)C(=O)O)c1cc(c(cc1)O)O

> <pd_targets>
{CA4,CA12,MMP2,CA7}

> <pathway_gtopdb>
{Enzyme,Lyase,Protease,"Metallo protease","Metallo protease MAM clan","Metallo protease M10A subfamily"}

> <pathway_chembl>
{Enzymes,"Carbonic anhydrases","Peptidases and proteinases","MA: Metallo (M) Peptidases","M10: Matrix metallopeptidase"}

> <pathway_reactome>
{"Transport of small molecules",Metabolism,"Developmental Biology","O2/CO2 exchange in erythrocytes","Reversible hydration of carbon dioxide","Nervous system development","Erythrocytes take up carbon 
dioxide and release oxygen","Axon guidance","EPH-Ephrin signaling","EPH-ephrin mediated repulsion of cells"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Lithospermic acid",28831-65-4,28831654,UNII-100IP83JAC,UNII100IP83JAC,100IP83JAC,CHEMBL518243,Lithospermic-acid,Lithospermicacid,SCHEMBL13284084,HY-N0823,HYN0823,ZINC4097774,BDBM50250808,s9259,CCG-2
69949,CCG269949,AS-75291,AS75291,CS-0009855,CS0009855,T3683,"lithospermic acid"}

> <pdid>
PD065291

> <targets>
{HIV}

> <classes>
{Microbiology&Virology,Proteases/Proteasome}

> <pubchem_cids>
{6441498}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 44 47  0  0  1  0            999 V2000
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
    3.8912   -5.2578    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0  1  0  0  0
    3.8856   -8.2573    0.0000 O   0  0
    3.8804   -9.7573    0.0000 C   0  0  2  0  0  0
    5.1769  -10.5118    0.0000 C   0  0  1  0  0  0
    6.4785   -9.7663    0.0000 C   0  0  2  0  0  0
    6.4837   -8.2663    0.0000 C   0  0  2  0  0  0
    7.7853   -7.5208    0.0000 O   0  0
    7.7741  -10.5239    0.0000 O   0  0
    7.7668  -12.0247    0.0000 C   0  0  2  0  0  0
    6.4626  -12.7658    0.0000 O   0  0
    6.4522  -14.2657    0.0000 C   0  0  2  0  0  0
    7.7460  -15.0247    0.0000 C   0  0  1  0  0  0
    9.0502  -14.2837    0.0000 C   0  0  2  0  0  0
    9.0606  -12.7837    0.0000 C   0  0  1  0  0  0
   10.3648  -12.0427    0.0000 O   0  0
   10.3440  -15.0426    0.0000 O   0  0
    7.7357  -16.5247    0.0000 O   0  0
    5.1480  -15.0067    0.0000 C   0  0
    5.1717  -12.0118    0.0000 O   0  0
    2.5766  -10.5006    0.0000 O   0  0
    1.2805   -9.7438    0.0000 C   0  0
   -0.0234  -10.4871    0.0000 C   0  0
   -1.3195   -9.7303    0.0000 C   0  0
   -2.6237  -10.4713    0.0000 C   0  0
   -3.9175   -9.7123    0.0000 C   0  0
   -3.9072   -8.2123    0.0000 C   0  0
   -2.6030   -7.4713    0.0000 C   0  0
   -1.3092   -8.2303    0.0000 C   0  0
   -5.2010   -7.4534    0.0000 O   0  0
   -5.2217  -10.4533    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
  7 12  1  0
  1 13  1  0
 13 14  1  0
 15 14  1  6
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 20 21  1  1
 19 22  1  6
 23 22  1  1
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
 28 29  1  6
 27 30  1  6
 26 31  1  1
 25 32  1  6
 18 33  1  1
 17 34  1  6
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 37  1  0
 40 43  1  0
 39 44  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24218

> <plate>
PLATE 010

> <well>
E11

> <supplier_cmpd_name>
Isoacteoside

> <ctcr_id>
12310

> <supplier_cmpd_id>
T3892

> <smiles>
C(=O)(/C=C/c1cc(c(cc1)O)O)OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)O)OCCc1cc(c(cc1)O)O

> <pd_targets>
{MMP2,MMP13,MMP12,MMP3,MMP9}

> <pathway_gtopdb>
{Enzyme,Protease,"Metallo protease","Metallo protease MAM clan","Metallo protease M10A subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","MA: Metallo (M) Peptidases","M10: Matrix metallopeptidase"}

> <pathway_reactome>
{"Developmental Biology","Gene expression (Transcription)","Extracellular matrix organization","Signal Transduction","Nervous system development","RNA Polymerase II Transcription","Degradation of the 
extracellular matrix","Signaling by GPCR","Axon guidance","Generic Transcription Pathway","Collagen degradation","GPCR downstream signalling","EPH-Ephrin signaling","Transcriptional regulation by RUNX
2","G alpha (q) signalling events","EPH-ephrin mediated repulsion of cells","RUNX2 regulates genes involved in cell migration","Gastrin-CREB signalling pathway via PKC and MAPK","EGFR Transactivation 
by Gastrin"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Isoacteoside,61303-13-7,61303137,isoverbascoside,UNII-588LJK42AP,UNII588LJK42AP,588LJK42AP,Isoacetoside,iso-acteoside,isoacteoside,"Acteoside isomer","Verbascoside,(S)",CHEMBL504873,EBD36820,HY-N0022
,HYN0022,BDBM50386896,MFCD06798947,NSC729649,s9128,ZINC49898792,AKOS037514697,CCG-270268,CCG270268,T3892}

> <pdid>
PD012065

> <targets>
{NF-¦ÊB}

> <classes>
{NF-¦ªb}

> <pubchem_cids>
{6476333}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 15 15  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8983   -0.7459    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2946    3.7531    0.0000 O   0  0
   -1.3039    3.7494    0.0000 O   0  0
   -1.3070    5.2494    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
  5 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24219

> <plate>
PLATE 010

> <well>
F2

> <supplier_cmpd_name>
Methyl syringate

> <ctcr_id>
12685

> <supplier_cmpd_id>
T3727

> <smiles>
COc1cc(cc(c1O)OC)C(=O)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Methyl syringate",884-35-5,884355,"Methyl 4-hydroxy-3,5-dimethoxybenzoate","Methyl 4hydroxy3,5dimethoxybenzoate","Methyl 3,5-dimethoxy-4-hydroxybenzoate","Methyl 3,5dimethoxy4hydroxybenzoate","Benzo
ic acid, 4-hydroxy-3,5-dimethoxy-, methyl ester","Benzoic acid, 4hydroxy3,5dimethoxy, methyl ester","Syringic acid methyl ester",MFCD00017199,UNII-W5A196MP8A,UNIIW5A196MP8A,"methyl 4-hyd","methyl 4hyd
",T3727}

> <pdid>
PD004302

> <targets>
{hTRPA1}

> <classes>
{"Membrane transporter/Ion channel"}

> <pubchem_cids>
{70164}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 16 16  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8983   -0.7459    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6071    5.9984    0.0000 O   0  0
   -0.0093    6.0025    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
  5 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24221

> <plate>
PLATE 010

> <well>
F4

> <supplier_cmpd_name>
Sinapinic Acid

> <ctcr_id>
12344

> <supplier_cmpd_id>
T3753

> <smiles>
COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O

> <pd_targets>
{PTGS2,PTGS1}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover",Cyclooxygenase}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Biosynthesis of specialized proresolving mediators (SPMs)","Fatty acid metabolism","Biosynthesis of DPA-derived SPMs","Arachidonic acid metabolism","Biosynthesis of
 DPAn-3 SPMs","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"SINAPIC ACID","Sinapinic acid",530-59-6,530596,"3,5-Dimethoxy-4-hydroxycinnamic acid","3,5Dimethoxy4hydroxycinnamic acid",SINAPINATE,"trans-sinapic acid","transsinapic acid","4-Hydroxy-3,5-dimethoxy
cinnamic acid","4Hydroxy3,5dimethoxycinnamic acid","(E)-Sinapic acid","(E)Sinapic acid","Synapoic acid",Sinapate,7362-37-0,7362370,(2E)-3-(4-hydroxy-3,(2E)3(4hydroxy3,5-dimethoxyp,5dimethoxyp,T3753,"S
inapinic Acid"}

> <pdid>
PD002495

> <targets>
{ACE,HDAC}

> <classes>
{"DNA Damage/DNA Repair",Chromatin/Epigenetic,"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{637775}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 35 39  0  0  0  0            999 V2000
    6.4966    0.7465    0.0000 C   0  0
    6.4963   -0.7535    0.0000 O   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    6.4924   -3.7566    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3032   -3.7490    0.0000 O   0  0
   -3.8978    3.7504    0.0000 C   0  0
   -5.1957    2.9983    0.0000 O   0  0
   -6.4960    3.7463    0.0000 C   0  0
   -7.7938    2.9942    0.0000 C   0  0
   -9.0940    3.7421    0.0000 C   0  0
  -10.3919    2.9901    0.0000 O   0  0
   -9.0964    5.2421    0.0000 C   0  0
   -7.7986    5.9942    0.0000 C   0  0
   -7.8010    7.4942    0.0000 O   0  0
   -6.4983    5.2463    0.0000 C   0  0
   -5.2005    5.9983    0.0000 C   0  0
   -5.2029    7.4983    0.0000 O   0  0
   -3.9003    5.2504    0.0000 C   0  0
   -2.6025    6.0025    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 18 19  1  0
 19 10  1  0
 19 20  1  0
 20 21  1  0
 15 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 24  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 22  1  0
 34 35  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24222

> <plate>
PLATE 010

> <well>
F5

> <supplier_cmpd_name>
Isosilybin

> <ctcr_id>
3395

> <supplier_cmpd_id>
T3797

> <smiles>
COc1cc(ccc1O)C2Oc3ccc(cc3OC2CO)C4Oc5cc(O)cc(O)c5C(=O)C4O

> <pd_targets>
{CYP2C9,SLC2A4,HIF1A,F2,CA4,LMNA,CA2,CA9,CA12,HSD17B10,MAPT,ALDH1A1,ALOX15,CYP3A4,ABCB1A,CA15,CA3,TSHR,HPGD,GAA,CA6,CA7,LEF,XDH,CA5A,CA5B,PLAU,PRSS1,PRSS2,PRSS3,CA1,CA13,CA14,SLCO1B3,SLCO1B1,SLCO2B1,P
PO2}

> <pathway_gtopdb>
{Enzyme,Transporter,"Transcription factor","Other nuclear protein","Other cytosolic protein","Membrane receptor","Cytochrome P450","Electrochemical transporter",Protease,Lyase,Oxidoreductase,"Primary 
active transporter","Family A G protein-coupled receptor",Hydrolase,"Cytochrome P450 family 2","SLC superfamily of solute carriers","Serine protease","Cysteine protease","Cytochrome P450 family 3","AT
P-binding cassette","Peptide receptor (family A GPCR)","Metallo protease","Cytochrome P450 family 2C","SLC02 family of hexose and sugar alcohol transporters","Serine protease PA clan","Cysteine protea
se CA clan","Cytochrome P450 family 3A","ABCB subfamily","Glycohormone receptor","Metallo protease MAE clan","SLC21/SLCO family of organic anion transporting polypeptides","Cytochrome P450 2C9","Serin
e protease S1A subfamily","Cysteine protease C1A family","Cytochrome P450 3A4","Metallo protease M34 family"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Cytochrome P450","SLC superfamily of solute carriers","Peptidases and proteinases","Carbonic anhydrases","Eicosanoid turnover","ATP-binding cassette transporter family
","G protein-coupled receptors","3.2.1.- Glycosidases","1.-.-.- Oxidoreductases","CYP2 family: drug metabolising subset","SLC2 family of hexose and sugar alcohol transporters","PA: Serine (S) Peptidas
es",Lipoxygenases,"CYP3 family","ABCB subfamily","Glycoprotein hormone receptors","Prostaglandin synthases","SLCO family of organic anion transporting polypeptides","Class I transporters","S1: Chymotr
ypsin"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Cellular responses to external stimuli",Disease,"Cell Cycle","Neuronal System","Immune System","Biological oxidations","SLC-mediated transmembrane transport
","Cellular responses to stress","Diseases of hemostasis","O2/CO2 exchange in erythrocytes",Mitotic,"Reversible hydration of carbon dioxide","Metabolism of amino acids and derivatives","Transmission a
cross Chemical Synapses","Metabolism of lipids","Infectious disease","Diseases of metabolism","Metabolism of nucleotides","Innate Immune System","Cytokine Signaling in Immune system","Phase I - Functi
onalization of compounds","Cellular hexose transport","Cellular response to hypoxia","Defects of contact activation system (CAS) and kallikrein/kinin system (KKS)","Erythrocytes take up carbon dioxide
 and release oxygen","M Phase","Branched-chain amino acid catabolism","Neurotransmitter receptors and postsynaptic signal transmission","Biosynthesis of specialized proresolving mediators (SPMs)","Lei
shmania infection","Diseases of carbohydrate metabolism","Uptake and actions of bacterial toxins","Nucleobase catabolism","Neutrophil degranulation","Signaling by Interleukins","Metabolism of steroids
","Transport of vitamins",nucleosides,"and related molecules","Cytochrome P450 - arranged by substrate type","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Defective facto
r VIII causes hemophilia A","Mitotic Metaphase and Anaphase","Regulation of gene expression by Hypoxia-inducible Factor","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","Bio
synthesis of DPA-derived SPMs","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival","Glycogen storage diseases","Uptake and function of anthrax toxins","Purine catabolism","Int
erleukin-12 family signaling","Bile acid and bile salt metabolism","Transport of organic anions",Xenobiotics,"Defective F8 cleavage by thrombin","Mitotic Anaphase","Post NMDA receptor activation event
s","Biosynthesis of DPAn-3 SPMs","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of D-series resolvins","Glycogen storage disease type II 
(GAA)","Interleukin-12 signaling","Recycling of bile acids and salts","CYP2E1 reactions","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived pr
otectins and resolvins","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines production","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulatio
n","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{EBD2217055,FT-0775412,FT0775412,FT-0775413,FT0775413,SW219354-1,SW2193541,Isosilybin,Isosilybinin,72581-71-6,72581716,"Silymarin (Silybin B)","Silymarin - Silybin B","Silymarin  Silybin B","Isosilybi
n (A + B mixture)",SCHEMBL972938,Q-100795,Q100795,HMS3651O20,BCP13563,s2358,AKOS015902478,CCG-269566,CCG269566,581I716,T6670,T3797,S2358,Silymarin}

> <pdid>
PD000541

> <targets>
{"",Others}

> <classes>
{Others}

> <pubchem_cids>
{3085830}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 14 15  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12  6  1  0
 12 13  2  0
 13  3  1  0
  4 14  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24223

> <plate>
PLATE 010

> <well>
F6

> <supplier_cmpd_name>
Isoscopoletin

> <ctcr_id>
13728

> <supplier_cmpd_id>
T3815

> <smiles>
COc1c(cc2ccc(=O)oc2c1)O

> <pd_targets>
{CA13,CA9,AKR1B1,CA7,CA12,CA1,ALOX15}

> <pathway_gtopdb>
{Enzyme,Lyase,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Carbonic anhydrases","1.-.-.- Oxidoreductases","Eicosanoid turnover",Lipoxygenases}

> <pathway_reactome>
{Metabolism,"Cellular responses to external stimuli","Immune System","Reversible hydration of carbon dioxide","Cellular responses to stress","Metabolism of lipids","Cytokine Signaling in Immune system
","Cellular response to hypoxia","Metabolism of steroids","Signaling by Interleukins","Biosynthesis of specialized proresolving mediators (SPMs)","Regulation of gene expression by Hypoxia-inducible Fa
ctor","Metabolism of steroid hormones","Interleukin-12 family signaling","Biosynthesis of DPA-derived SPMs","Pregnenolone biosynthesis","Interleukin-12 signaling","Biosynthesis of DPAn-3 SPMs","Gene a
nd protein expression by JAK-STAT signaling after Interleukin-12 stimulation","Biosynthesis of DPAn-3-derived protectins and resolvins"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Isoscopoletin,776-86-3,776863,6-Hydroxy-7-methoxycoumarin,6Hydroxy7methoxycoumarin,6-hydroxy-7-methoxy-2H-chromen-2-one,6hydroxy7methoxy2Hchromen2one,7-Methoxyesculetin,7Methoxyesculetin,6-hydroxy-7-
methoxychromen-2-one,6hydroxy7methoxychromen2one,"2H-1-Benzopyran-2-one, 6-hydroxy-7-methoxy-","2H1Benzopyran2one, 6hydroxy7methoxy",Isoscopoletine,CHEMBL390320,CHEBI:81484,6-Hydroxy-7-met,6Hydroxy7me
t,T3815}

> <pdid>
PD065204

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{69894}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 37 41  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -6.0000    0.0000 C   0  0
    0.0000   -7.5000    0.0000 C   0  0  1  0  0  0
   -1.2990   -8.2500    0.0000 C   0  0  1  0  0  0
   -2.5980   -7.5000    0.0000 C   0  0
   -2.5980   -6.0000    0.0000 C   0  0
   -1.2990   -9.7500    0.0000 C   0  0
    0.0001  -10.5000    0.0000 C   0  0
    1.2991   -9.7500    0.0000 C   0  0
    1.2991   -8.2500    0.0000 C   0  0
    1.2637  -11.2496    0.0000 C   0  0
    2.5802   -8.9697    0.0000 C   0  0
   -2.5987   -9.0004    0.0000 C   0  0
   -3.8983   -8.2513    0.0000 O   0  0
   -2.5982  -10.5004    0.0000 O   0  0
    1.2991   -5.2500    0.0000 C   0  0  2  0  0  0
    1.2991   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    1.2990   -2.2500    0.0000 C   0  0
    2.5973   -6.0031    0.0000 C   0  0
    2.5952   -7.5031    0.0000 Cl  0  0
   -2.5981   -4.5000    0.0000 C   0  0
   -2.7502    0.4571    0.0000 C   0  0
   -3.2638   -0.9522    0.0000 O   0  0
   -3.7143    1.6063    0.0000 O   0  0
   -1.2623    2.2495    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 11 18  1  6
 17 19  1  0
 17 20  1  0
 12 21  1  1
 21 22  2  0
 21 23  1  0
 10 24  1  0
 24 25  1  0
 26 25  1  1
 26  8  1  0
 26 27  1  0
 27  1  1  0
 27  5  1  0
 27 28  1  1
 24 29  1  6
 29 30  1  0
  8 31  1  1
  4 32  1  0
 32 33  2  0
 32 34  1  0
  4 35  1  1
  3 36  1  1
  2 37  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24224

> <plate>
PLATE 010

> <well>
F7

> <supplier_cmpd_name>
Senegenin

> <ctcr_id>
11963

> <supplier_cmpd_id>
T3907

> <smiles>
C1[C@@H]([C@@H]([C@]([C@@H]2CC[C@]3(C4=C([C@H]5[C@@](CC4)(CCC(C5)(C)C)C(=O)O)[C@H](C[C@@H]3[C@@]12C)CCl)C)(C(=O)O)C)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Tenuigenin,Senegenin,Senegin,2469-34-3,2469343,UNII-06S1QH951L,UNII06S1QH951L,06S1QH951L,"BRN 2714357",C30H45ClO6,"Tenuifolic acid","3-10-00-02482 (Beilstein Handbook Reference)","3100002482 (Beilste
in Handbook Reference)",SCHEMBL4031105,"Senegenin, >=98 (HPLC)",HY-N0802,HYN0802,MFCD00466906,ZINC34039734,AKOS037514836,T3907}

> <pdid>
PD039730

> <targets>
{Caspase-3}

> <classes>
{Apoptosis,Proteases/Proteasome}

> <pubchem_cids>
{12442762}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 54 59  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981    3.0000    0.0000 O   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0039    0.0000 C   0  0  1  0  0  0
    3.8915    3.7585    0.0000 C   0  0  1  0  0  0
    3.8863    5.2585    0.0000 C   0  0  2  0  0  0
    2.5847    6.0040    0.0000 C   0  0  1  0  0  0
    1.2883    5.2495    0.0000 C   0  0  2  0  0  0
    1.2934    3.7495    0.0000 O   0  0
   -0.0126    5.9981    0.0000 C   0  0
   -0.0156    7.4989    0.0000 O   0  0
   -1.3164    8.2475    0.0000 C   0  0  1  0  0  0
   -1.3217    9.7475    0.0000 C   0  0  1  0  0  0
   -2.6233   10.4931    0.0000 C   0  0  1  0  0  0
   -3.9197    9.7386    0.0000 C   0  0  2  0  0  0
   -3.9146    8.2386    0.0000 C   0  0  1  0  0  0
   -2.6130    7.4931    0.0000 O   0  0
   -5.2110    7.4841    0.0000 C   0  0
   -5.2214   10.4841    0.0000 O   0  0
   -2.6285   11.9930    0.0000 O   0  0
   -0.0253   10.5020    0.0000 O   0  0
    2.5795    7.5040    0.0000 O   0  0
    5.1827    6.0130    0.0000 O   0  0
    5.1924    3.0100    0.0000 O   0  0
    6.4915    3.7614    0.0000 C   0  0  2  0  0  0
    7.7927    3.0152    0.0000 C   0  0  1  0  0  0
    9.0896    3.7689    0.0000 C   0  0  1  0  0  0
    9.0854    5.2689    0.0000 C   0  0  2  0  0  0
    7.7842    6.0152    0.0000 C   0  0  2  0  0  0
    6.4873    5.2615    0.0000 O   0  0
    7.7799    7.5152    0.0000 C   0  0
   10.3823    6.0226    0.0000 O   0  0
   10.3908    3.0226    0.0000 O   0  0
    7.7971    1.5152    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    6.4924   -3.7566    0.0000 O   0  0
    6.4963   -0.7535    0.0000 O   0  0
    6.4966    0.7465    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11  1  1  0
  8 12  1  0
  6 13  1  0
  2 14  1  0
 15 14  1  6
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 19 21  1  6
 21 22  1  0
 23 22  1  6
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
 27 29  1  1
 26 30  1  6
 25 31  1  1
 24 32  1  1
 18 33  1  1
 17 34  1  6
 16 35  1  1
 36 35  1  1
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 36  1  0
 40 42  1  6
 39 43  1  6
 38 44  1  1
 37 45  1  1
  1 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 46  1  0
 49 52  1  0
 48 53  1  0
 53 54  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24225

> <plate>
PLATE 010

> <well>
F8

> <supplier_cmpd_name>
Typhaneoside

> <ctcr_id>
13133

> <supplier_cmpd_id>
T3800

> <smiles>
c1(c(c(=O)c2c(cc(cc2o1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)C)O)O)O)c1cc(c(cc1)O)OC

> <pd_targets>
{AKR1B1}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"1.-.-.- Oxidoreductases"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of steroids","Metabolism of steroid hormones","Pregnenolone biosynthesis"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{T3800,Typhaneoside}

> <pdid>
PD087355

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{132399080}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 13 13  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  9 11  1  0
  8 12  1  0
  7 13  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24226

> <plate>
PLATE 010

> <well>
F9

> <supplier_cmpd_name>
Methyl gallate

> <ctcr_id>
12788

> <supplier_cmpd_id>
T3730

> <smiles>
COC(=O)c1cc(c(c(c1)O)O)O

> <pd_targets>
{LMNA,FFP,GFER,TDP1,FUT7,KDM4E,POLB,XDH,ALD,L3MBTL1,GAA}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,"Epigenetic regulator",Transferase,Hydrolase,Eraser,Oxidoreductase,Reader,"Lysine demethylase","Methyl-lysine/arginine binding protein","Jumonji domain-containing","MBT
 domain"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","1.-.-.- Oxidoreductases","3.2.1.- Glycosidases","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{"Cell Cycle","Protein localization","DNA Repair",Metabolism,"Gene expression (Transcription)",Disease,Mitotic,"Mitochondrial protein import","DNA Double-Strand Break Repair","Metabolism of carbohydra
tes","Base Excision Repair","Metabolism of nucleotides","RNA Polymerase II Transcription","Diseases of metabolism","M Phase","Nonhomologous End-Joining (NHEJ)","Blood group systems biosynthesis","Reso
lution of Abasic Sites (AP sites)","Nucleobase catabolism","Generic Transcription Pathway","Diseases of carbohydrate metabolism","Mitotic Metaphase and Anaphase","Lewis blood group biosynthesis","Reso
lution of AP sites via the multiple-nucleotide patch replacement pathway","Purine catabolism","Transcriptional Regulation by TP53","Glycogen storage diseases","Mitotic Anaphase","PCNA-Dependent Long P
atch Base Excision Repair","Regulation of TP53 Activity","Glycogen storage disease type II (GAA)","Nuclear Envelope (NE) Reassembly","Regulation of TP53 Activity through Methylation","Initiation of Nu
clear Envelope (NE) Reformation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"METHYL GALLATE","Methyl 3,4,5-trihydroxybenzoate","Methyl 3,4,5trihydroxybenzoate",99-24-1,99241,"Gallic acid methyl ester",Methylgallate,"Benzoic acid, 3,4,5-trihydroxy-, methyl ester","Benzoic aci
d, 3,4,5trihydroxy, methyl ester","Gallic acid, methyl ester","methyl galloate",MFCD00002194,UNII-623D3XG80C,UNII623D3XG80C,3,4,5-Trihydro,5Trihydro,T3730,"Methyl gallate"}

> <pdid>
PD053697

> <targets>
{"Reverse Transcriptase"}

> <classes>
{Microbiology&Virology}

> <pubchem_cids>
{7428}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  9  9  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3032   -3.7490    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  6  7  1  0
  7  8  1  0
  3  9  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24227

> <plate>
PLATE 010

> <well>
F10

> <supplier_cmpd_name>
4-Hydroxybenzyl alcohol

> <ctcr_id>
13635

> <supplier_cmpd_id>
T3752

> <smiles>
C1=CC(=CC=C1CO)O

> <pd_targets>
{ABAT}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"GABA turnover"}

> <pathway_reactome>
{"Neuronal System","Transmission across Chemical Synapses","Neurotransmitter release cycle","GABA synthesis",release,"reuptake and degradation","Degradation of GABA"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"HYDROXYBENZYL ALCOHO","4-hydroxybenzyl alcohol","4hydroxybenzyl alcohol",623-05-2,623052,4-(Hydroxymethyl)phenol,4(Hydroxymethyl)phenol,"p-Hydroxybenzyl alcohol","pHydroxybenzyl alcohol",p-Methylolp
henol,pMethylolphenol,4-Hydroxybenzenemethanol,4Hydroxybenzenemethanol,4-Methylolphenol,4Methylolphenol,"Benzenemethanol, 4-hydroxy-","Benzenemethanol, 4hydroxy",4-Hydroxybenzylalcohol,4Hydroxybenzyla
lcohol,p-(Hydroxymethyl)phenol,p(Hydroxymethyl)phenol,Gastrodi,T3752,"4-Hydroxybenzyl alcohol"}

> <pdid>
PD065275

> <targets>
{Apoptosis}

> <classes>
{Apoptosis}

> <pubchem_cids>
{125}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 13 13  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8983    0.7459    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 11 13  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24228

> <plate>
PLATE 010

> <well>
F11

> <supplier_cmpd_name>
Veratric acid

> <ctcr_id>
3661

> <supplier_cmpd_id>
T3744

> <smiles>
COc1ccc(cc1OC)C(O)=O

> <pd_targets>
{TPMT,CA1,CA6,CA9,CA4,CA14,CA7,CA2,CA12}

> <pathway_gtopdb>
{Enzyme,Lyase}

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

> <pathway_reactome>
{Disease,"Immune System",Metabolism,"Cellular responses to external stimuli","Transport of small molecules","Diseases of metabolism","Cytokine Signaling in Immune system","Reversible hydration of carb
on dioxide","Cellular responses to stress","O2/CO2 exchange in erythrocytes","Metabolic disorders of biological oxidation enzymes","Signaling by Interleukins","Cellular response to hypoxia","Erythrocy
tes take up carbon dioxide and release oxygen","Defective TPMT causes Thiopurine S-methyltransferase deficiency (TPMT deficiency)","Interleukin-12 family signaling","Regulation of gene expression by H
ypoxia-inducible Factor","Interleukin-12 signaling","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"3,4-Dimethoxybenzoic acid","3,4Dimethoxybenzoic acid","VERATRIC ACID",93-07-2,93072,"Benzoic acid, 3,4-dimethoxy-","Benzoic acid, 3,4dimethoxy","Dimethylprotocatechuic acid","Veratrumenoic acid","Ve
ratrylic acid","3,4-Dimethylprotocatechuic acid","3,4Dimethylprotocatechuic acid","3,4-Dimethoxy-benzoic acid",MFCD00002500,"NSC 7721",T3744,212140,"Veratric acid"}

> <pdid>
PD002114

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{7121}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 33 36  0  0  1  0            999 V2000
    5.8543    1.2993    0.0000 C   0  0
    5.1047    0.0000    0.0000 C   0  0
    6.6047    0.0007    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0  2  0  0  0
    2.7248   -1.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3032   -3.7490    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -5.1953    1.5031    0.0000 C   0  0
   -5.1932    3.0039    0.0000 O   0  0
   -6.4914    3.7570    0.0000 C   0  0  1  0  0  0
   -6.4915    5.2570    0.0000 C   0  0  1  0  0  0
   -7.7905    6.0070    0.0000 C   0  0  2  0  0  0
   -9.0896    5.2570    0.0000 C   0  0  1  0  0  0
   -9.0896    3.7570    0.0000 C   0  0  2  0  0  0
   -7.7906    3.0070    0.0000 O   0  0
  -10.3909    3.0093    0.0000 C   0  0
  -11.6889    3.7612    0.0000 O   0  0
  -10.3886    6.0071    0.0000 O   0  0
   -7.7905    7.5070    0.0000 O   0  0
   -5.1924    6.0070    0.0000 O   0  0
    5.8555   -1.2985    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  2  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  6  1  0
 12 13  1  0
 13 14  1  0
 11 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 10  1  0
 18 20  1  0
 20 21  1  0
 22 21  1  6
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 26 28  1  6
 28 29  1  0
 25 30  1  1
 24 31  1  6
 23 32  1  1
  2 33  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24229

> <plate>
PLATE 010

> <well>
G2

> <supplier_cmpd_name>
Cimifugin beta-D-glucopyranoside

> <ctcr_id>
11964

> <supplier_cmpd_id>
T3805

> <smiles>
CC(C)([C@@H]1Cc2c(O1)cc1c(c2OC)c(=O)cc(o1)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RIMOGLUCOSYLCIMIFUGI,Prim-O-glucosylcimifugin,PrimOglucosylcimifugin,80681-45-4,80681454,"Cimifugin 7-glucoside","Cimifugin 7glucoside",CIMIFUGINBETA-D-GLUCOPYRANOSIDE,CIMIFUGINBETADGLUCOPYRANOSIDE,"
prim-O-glucosyl cimifugin","primOglucosyl cimifugin",prim-O-b-D-Glucosylcimifugin,primObDGlucosylcimifugin,MLS002472946,CHEMBL1734606,DTXSID90554764,HMS2196A10,HY-N0635,HYN0635,C22H28O11,MFCD09037,T38
05,"Cimifugin beta-D-glucopyranoside"}

> <pdid>
PD065217

> <targets>
{TNF-¦Á}

> <classes>
{Apoptosis}

> <pubchem_cids>
{14034912}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 55 62  0  0  1  0            999 V2000
   -3.8097    4.8584    0.0000 C   0  0  1  0  0  0
   -5.1182    4.1249    0.0000 C   0  0  1  0  0  0
   -6.4076    4.8912    0.0000 C   0  0  2  0  0  0
   -6.3887    6.3911    0.0000 C   0  0  1  0  0  0
   -5.0803    7.1246    0.0000 C   0  0  2  0  0  0
   -3.7908    6.3583    0.0000 O   0  0
   -5.0644    8.6254    0.0000 C   0  0
   -6.3549    9.3899    0.0000 O   0  0
   -7.6781    7.1575    0.0000 O   0  0
   -7.7161    4.1577    0.0000 O   0  0
   -5.1309    3.1249    0.0000 O   0  0
   -2.5211    4.0890    0.0000 O   0  0
   -2.5421    2.5883    0.0000 C   0  0  2  0  0  0
   -1.2553    1.8175    0.0000 C   0  0  2  0  0  0
   -1.2794    0.3176    0.0000 C   0  0  1  0  0  0
   -2.5904   -0.4113    0.0000 O   0  0
   -3.8772    0.3595    0.0000 C   0  0  1  0  0  0
   -3.8531    1.8593    0.0000 C   0  0  2  0  0  0
   -4.7109    2.3731    0.0000 O   0  0
   -5.1882   -0.3695    0.0000 C   0  0
    0.0095   -0.4512    0.0000 O   0  0
    1.3200    0.2800    0.0000 C   0  0  1  0  0  0
    1.3200    1.7700    0.0000 C   0  0
    2.6600    2.5600    0.0000 C   0  0
    4.0000    1.7900    0.0000 C   0  0  1  0  0  0
    4.0000    0.2500    0.0000 C   0  0  2  0  0  0
    2.6600   -0.5000    0.0000 C   0  0  1  0  0  0
    3.9712   -1.2285    0.0000 C   0  0
    1.3541   -1.1967    0.0000 C   0  0
    0.4922   -0.6898    0.0000 O   0  0
    5.3400   -0.5000    0.0000 C   0  0
    6.6800    0.2800    0.0000 C   0  0
    6.6800    1.7700    0.0000 C   0  0  1  0  0  0
    8.0200    2.5400    0.0000 C   0  0  2  0  0  0
    9.3600    1.7500    0.0000 C   0  0
   10.6800    2.5000    0.0000 C   0  0  1  0  0  0
   10.6800    4.0800    0.0000 C   0  0  1  0  0  0
   12.0200    4.8600    0.0000 C   0  0
   12.0200    6.3900    0.0000 C   0  0
   10.6800    7.1500    0.0000 C   0  0
    9.3600    6.3900    0.0000 C   0  0
    9.3600    4.8300    0.0000 C   0  0  1  0  0  0
    8.0200    4.0900    0.0000 C   0  0  1  0  0  0
    6.6800    4.8600    0.0000 C   0  0
    5.3400    4.0900    0.0000 C   0  0
    5.3400    2.5600    0.0000 C   0  0  2  0  0  0
    9.5200    3.6900    0.0000 O   0  0
   12.1700    3.6900    0.0000 C   0  0
    9.3610    7.8644    0.0000 C   0  0
   11.9942    7.8730    0.0000 C   0  0
   11.9764    1.7455    0.0000 O   0  0
    8.0144    1.5400    0.0000 C   0  0
    7.5455    1.2691    0.0000 C   0  0
    4.0000    3.2900    0.0000 C   0  0
    0.0556    2.5465    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  1
  7  8  1  0
  4  9  1  6
  3 10  1  1
  2 11  1  6
  1 12  1  1
 13 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 18 19  1  6
 17 20  1  6
 15 21  1  6
 22 21  1  1
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 27 28  1  1
 27 29  1  0
 29 30  1  0
 26 31  1  1
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  6
 38 39  1  0
 39 40  1  0
 40 41  1  0
 42 41  1  6
 42 37  1  0
 42 43  1  0
 43 34  1  0
 43 44  1  0
 44 45  2  3
 46 45  1  1
 46 25  1  0
 46 33  1  0
 43 47  1  1
 47 48  1  0
 48 37  1  0
 40 49  1  0
 40 50  1  0
 36 51  1  1
 34 52  1  6
 33 53  1  1
 25 54  1  1
 14 55  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24230

> <plate>
PLATE 010

> <well>
G3

> <supplier_cmpd_name>
Saikosaponin D

> <ctcr_id>
11162

> <supplier_cmpd_id>
T3913

> <smiles>
[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@@H]1O)C)O[C@H]1CC[C@]2([C@H]([C@]1(C)CO)CC[C@]1([C@@]3(C[C@@H]([C@@]45CCC(C[C@H]4[C@]3(C=C[C@H]21)OC5)(C)C)O)C)C)C)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Saikosaponin A",20736-09-8,20736098,UNII-09O6CAG7JV,UNII09O6CAG7JV,09O6CAG7JV,CHEBI:8996,SCHEMBL179964,CHEMBL3542194,DTXSID00942951,HMS3886G06,HY-N0246,HYN0246,s5466,AKOS015896720,"saikosaponin a fr
om bupleurum falcatnum",ZINC245205019,CCG-270464,CCG270464,CS-0008277,CS0008277,N1885,C08975,Q,T3913,T2768,"Saikosaponin D"}

> <pdid>
PD056216

> <targets>
{NF-¦ÊB,Bacterial,Estrogen Receptor/ERR,NF-ºB,STAT}

> <classes>
{NF-¦ªb,Anti-infection,JAK/STAT Signaling,NF-ºB,Others,Stem Cell/Wnt}

> <pubchem_cids>
{167928}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 58 64  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2999   -2.2084    0.0000 C   0  0
   -1.3496   -3.2072    0.0000 O   0  0
    1.3170   -2.2179    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0  1  0  0  0
   -4.7631    0.2500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0  2  0  0  0
   -5.1962    0.5000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -7.7942    1.5000    0.0000 C   0  0
   -7.7942    3.0000    0.0000 C   0  0  1  0  0  0
   -9.0940    2.2496    0.0000 C   0  0
   -9.0950    0.7496    0.0000 O   0  0
  -10.3928    3.0000    0.0000 O   0  0
   -9.0933    3.7500    0.0000 C   0  0
   -9.0933    5.2500    0.0000 C   0  0
   -7.7942    6.0000    0.0000 C   0  0  2  0  0  0
   -9.1113    6.7179    0.0000 C   0  0
   -6.4943    6.7084    0.0000 C   0  0
   -6.4945    8.2084    0.0000 O   0  0
   -5.1942    5.9585    0.0000 O   0  0
   -3.8950    6.7083    0.0000 C   0  0
   -6.4952    5.2500    0.0000 C   0  0
   -6.4952    3.7500    0.0000 C   0  0  1  0  0  0
   -5.1962    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    2.2500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0  1  0  0  0
    5.2007   -1.4909    0.0000 C   0  0  2  0  0  0
    5.2060   -2.9909    0.0000 O   0  0
    6.4972   -0.7364    0.0000 C   0  0  1  0  0  0
    7.7988   -1.4819    0.0000 O   0  0
    6.4920    0.7636    0.0000 C   0  0  2  0  0  0
    7.7907    1.5158    0.0000 O   0  0
    9.0920    0.7680    0.0000 C   0  0  1  0  0  0
   10.3911    1.5180    0.0000 C   0  0  2  0  0  0
   10.3911    3.0180    0.0000 O   0  0
   11.6901    0.7680    0.0000 C   0  0  1  0  0  0
   12.9891    1.5180    0.0000 O   0  0
   11.6901   -0.7320    0.0000 C   0  0  2  0  0  0
   12.9891   -1.4820    0.0000 O   0  0
   10.3911   -1.4820    0.0000 C   0  0  2  0  0  0
    9.0920   -0.7320    0.0000 O   0  0
   10.3942   -2.9828    0.0000 C   0  0
   11.6943   -3.7310    0.0000 O   0  0
    5.1903    1.5091    0.0000 C   0  0
    3.8939    0.7546    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  6
  5 10  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 19 20  2  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 24 30  1  0
 31 30  1  1
 31 18  1  0
 31 32  1  0
 32 14  1  0
 32 33  2  3
 33 34  1  0
 35 34  1  6
 35  4  1  0
 35 12  1  0
  4 36  1  6
  2 37  1  6
  1 38  1  6
 39 38  1  6
 39 40  1  0
 40 41  1  1
 40 42  1  0
 42 43  1  6
 42 44  1  0
 44 45  1  1
 46 45  1  1
 46 47  1  0
 47 48  1  6
 47 49  1  0
 49 50  1  1
 49 51  1  0
 51 52  1  6
 51 53  1  0
 53 54  1  0
 54 46  1  0
 53 55  1  1
 55 56  1  0
 44 57  1  0
 57 58  1  0
 58 39  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24231

> <plate>
PLATE 010

> <well>
G4

> <supplier_cmpd_name>
Esculentoside A

> <ctcr_id>
12311

> <supplier_cmpd_id>
T3877

> <smiles>
[C@@H]1([C@H](C[C@]2([C@H]([C@@]1(CO)C)CC[C@@]1(C)[C@]3(C)CC[C@@]4(C(=O)O)CC[C@](C)(C(=O)OC)C[C@H]4C3=CC[C@H]21)C)O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@H](O2)CO)CO1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CHEMBL237885,HY-N0632,HYN0632,s9216,AKOS030528255,ZINC169362322,CCG-270513,CCG270513,CS-0009623,CS0009623,T3877,"Esculentoside A"}

> <pdid>
PD087904

> <targets>
{NF-¦ÊB}

> <classes>
{NF-¦ªb}

> <pubchem_cids>
{11657924}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 48 53  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -5.2500    0.0000 C   0  0  2  0  0  0
   -2.5981   -6.0000    0.0000 C   0  0
   -2.5980   -7.5000    0.0000 C   0  0
   -1.2990   -8.2500    0.0000 C   0  0  1  0  0  0
   -1.2990   -9.7500    0.0000 C   0  0
    0.0001  -10.5000    0.0000 C   0  0
    1.2991   -9.7500    0.0000 C   0  0
    1.2991   -8.2500    0.0000 C   0  0
    0.0000   -7.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -6.0000    0.0000 C   0  0
    1.2991   -5.2500    0.0000 C   0  0
    1.2991   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    1.2990   -2.2500    0.0000 C   0  0
    1.2637  -11.2496    0.0000 C   0  0
    2.5802   -8.9697    0.0000 C   0  0
    0.0008   -9.0004    0.0000 C   0  0
    1.3003   -8.2512    0.0000 O   0  0
    0.0003  -10.5004    0.0000 O   0  0
    0.0007   -4.4996    0.0000 C   0  0
    0.0017   -2.9996    0.0000 O   0  0
   -2.5981   -4.5000    0.0000 C   0  0
   -2.7502    0.4571    0.0000 C   0  0
   -3.2638   -0.9522    0.0000 O   0  0
   -3.7143    1.6063    0.0000 O   0  0
   -1.2623    2.2495    0.0000 C   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0  2  0  0  0
    2.6004    2.9949    0.0000 O   0  0
    3.9020    3.7405    0.0000 C   0  0  1  0  0  0
    3.9072    5.2405    0.0000 C   0  0  2  0  0  0
    2.6108    5.9949    0.0000 C   0  0  1  0  0  0
    1.3092    5.2494    0.0000 C   0  0  1  0  0  0
    0.0127    6.0039    0.0000 O   0  0
    2.6159    7.4949    0.0000 O   0  0
    5.2088    5.9860    0.0000 O   0  0
    5.1977    2.9829    0.0000 C   0  0
    5.1903    1.4829    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 17 16  1  6
 17 12  1  0
 17 18  1  0
 18  9  1  0
 18 19  2  3
 19 20  1  0
 21 20  1  1
 21  8  1  0
 21 22  1  0
 22  1  1  0
 22  5  1  0
 22 23  1  1
 15 24  1  0
 15 25  1  0
 12 26  1  1
 26 27  2  0
 26 28  1  0
  9 29  1  6
 29 30  1  0
  8 31  1  1
  4 32  1  0
 32 33  2  0
 32 34  1  0
  4 35  1  1
  3 36  1  1
 37 36  1  1
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 37  1  0
 42 43  1  6
 41 44  1  1
 40 45  1  6
 39 46  1  1
 46 47  1  0
  2 48  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24232

> <plate>
PLATE 010

> <well>
G5

> <supplier_cmpd_name>
Tenuifolin

> <ctcr_id>
13080

> <supplier_cmpd_id>
T3769

> <smiles>
C1[C@@H]([C@@H]([C@]([C@@H]2CC[C@]3([C@@]4(CC[C@]5(CCC(C[C@H]5C4=CC[C@@H]3[C@@]12C)(C)C)C(=O)O)CO)C)(C(=O)O)C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Tenuifolin,20183-47-5,20183475,SCHEMBL4025429,HMS3886D16,HY-N0702,HYN0702,s9087,AKOS037514857,ZINC252482242,CCG-270367,CCG270367,CS-0009718,CS0009718,T3769}

> <pdid>
PD065263

> <targets>
{Others,AChE,Beta-secretase}

> <classes>
{Others,Neuronal Signaling}

> <pubchem_cids>
{21588226}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 26 28  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    2.5981   -1.5000    0.0000 O   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.6011   -3.0008    0.0000 O   0  0
   -3.9020   -3.7494    0.0000 C   0  0  2  0  0  0
   -5.1985   -2.9950    0.0000 O   0  0
   -6.5001   -3.7405    0.0000 C   0  0  1  0  0  0
   -6.5053   -5.2405    0.0000 C   0  0  2  0  0  0
   -5.2089   -5.9949    0.0000 C   0  0  2  0  0  0
   -3.9072   -5.2494    0.0000 C   0  0  1  0  0  0
   -2.6108   -6.0039    0.0000 O   0  0
   -5.2140   -7.4949    0.0000 O   0  0
   -7.8069   -5.9860    0.0000 O   0  0
   -7.7957   -2.9829    0.0000 C   0  0
   -7.7884   -1.4829    0.0000 O   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -5.1953    1.5031    0.0000 O   0  0
   -5.1932    3.0031    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11  1  1  0
  9 12  1  0
 13 12  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 18 19  1  6
 17 20  1  6
 16 21  1  6
 15 22  1  1
 22 23  1  0
  8 24  1  0
  7 25  1  0
 25 26  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24233

> <plate>
PLATE 010

> <well>
G6

> <supplier_cmpd_name>
Fraxin

> <ctcr_id>
13158

> <supplier_cmpd_id>
T3783

> <smiles>
c1(=O)ccc2cc(c(c(c2o1)O[C@@H]1O[C@@H]([C@H]([C@H]([C@H]1O)O)O)CO)O)OC

> <pd_targets>
{CA9,CA7,CA13,CA1,CA12}

> <pathway_gtopdb>
{Enzyme,Lyase}

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

> <pathway_reactome>
{"Cellular responses to external stimuli",Metabolism,"Immune System","Cellular responses to stress","Reversible hydration of carbon dioxide","Cytokine Signaling in Immune system","Cellular response to
 hypoxia","Signaling by Interleukins","Regulation of gene expression by Hypoxia-inducible Factor","Interleukin-12 family signaling","Interleukin-12 signaling","Gene and protein expression by JAK-STAT 
signaling after Interleukin-12 stimulation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SCHEMBL22117332,ZINC4097981,AKOS015897175,C09266,T3783,Fraxin}

> <pdid>
PD065246

> <targets>
{mURAT1 or mGLUT9,Phosphodiesterase (PDE)}

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

> <pubchem_cids>
{5281418}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 34 37  0  0  1  0            999 V2000
    7.5554   -1.9869    0.0000 O   0  0
    6.8054   -3.2859    0.0000 C   0  0
    5.3382   -2.9741    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    6.5517   -0.8722    0.0000 C   0  0
    6.8548    0.5969    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  1  0  0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    1.2990   -2.2500    0.0000 C   0  0
   -2.5616   -0.0200    0.0000 C   0  0
   -3.8225    0.7940    0.0000 O   0  0
   -3.7490    2.2930    0.0000 C   0  0  2  0  0  0
   -2.4133    2.9758    0.0000 O   0  0
   -2.3367    4.4739    0.0000 C   0  0  1  0  0  0
   -3.5958    5.2892    0.0000 C   0  0  2  0  0  0
   -4.9314    4.6065    0.0000 C   0  0  1  0  0  0
   -5.0080    3.1084    0.0000 C   0  0  1  0  0  0
   -6.3436    2.4258    0.0000 O   0  0
   -6.1905    5.4218    0.0000 O   0  0
   -3.5192    6.7872    0.0000 O   0  0
   -0.9989    5.1542    0.0000 C   0  0
    0.2590    4.3371    0.0000 O   0  0
   -3.8783   -2.2816    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  1  1  0
  5  6  2  0
  4  7  1  0
  7  8  1  0
  9  8  1  1
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 14 13  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19  9  1  0
 19 14  1  0
 19 20  1  1
 15 21  1  0
 21 22  1  0
 23 22  1  1
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
 28 29  1  6
 27 30  1  1
 26 31  1  6
 25 32  1  1
 32 33  1  0
 15 34  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24234

> <plate>
PLATE 010

> <well>
G7

> <supplier_cmpd_name>
Neoandrographolide

> <ctcr_id>
12113

> <supplier_cmpd_id>
T3884

> <smiles>
O1CC=C(C1=O)CC[C@@H]1C(=C)CC[C@@H]2[C@@](CCC[C@@]12C)(CO[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Neoandrographolide,27215-14-1,27215141,UNII-XBY0Z806J2,UNIIXBY0Z806J2,XBY0Z806J2,CHEMBL480853,MEGxp0_000981,MEGxp0000981,MEGxp0-000981,"MEGxp0 000981",SCHEMBL2225354,ACon1_000667,ACon1000667,ACon1-00
0667,"ACon1 000667",DTXSID80904895,HY-N0721,HYN0721,8182AH,MFCD07779130,s9157,ZINC21992902,AKOS030526126,"Neoandrographolide, analytical standard",CCG-2,CCG2,T3884}

> <pdid>
PD018094

> <targets>
{COX-2,iNOS}

> <classes>
{Immunology/Inflammation,Neuroscience}

> <pubchem_cids>
{9848024}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 14 14  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 10 12  1  0
  9 13  1  0
  8 14  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24235

> <plate>
PLATE 010

> <well>
G8

> <supplier_cmpd_name>
Ethyl gallate

> <ctcr_id>
12608

> <supplier_cmpd_id>
T3729

> <smiles>
CCOC(=O)c1cc(c(c(c1)O)O)O

> <pd_targets>
{SQLE}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Lanosterol biosynthesis pathway"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of steroids","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Activation of gene expression by SREBF (SREBP)"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ETHYL GALLATE",831-61-8,831618,"Ethyl 3,4,5-trihydroxybenzoate","Ethyl 3,4,5trihydroxybenzoate","Gallic acid ethyl ester",Phyllemblin,"Nipagallin A",Ethylgallate,"Progallin A","Benzoic acid, 3,4,5-t
rihydroxy-, ethyl ester","Benzoic acid, 3,4,5trihydroxy, ethyl ester","Gallic acid, ethyl ester","Nipa No. 48","NIPA 48",3,T3729,"Ethyl gallate"}

> <pdid>
PD065354

> <targets>
{Akt,MMP-2,MMP-9,NF-¦ÊB}

> <classes>
{"Cytoskeletal Signaling",NF-¦ªb,Proteases/Proteasome,"PI3K/Akt/mTOR signaling"}

> <pubchem_cids>
{13250}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 51 56  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -5.1968    1.5003    0.0000 C   0  0  2  0  0  0
   -6.4948    0.7483    0.0000 O   0  0
   -7.7950    1.4963    0.0000 C   0  0  1  0  0  0
   -7.7974    2.9963    0.0000 C   0  0  2  0  0  0
   -6.4995    3.7483    0.0000 C   0  0  1  0  0  0
   -5.1993    3.0004    0.0000 C   0  0  1  0  0  0
   -3.9023    3.7556    0.0000 O   0  0
   -3.9069    5.2564    0.0000 C   0  0  2  0  0  0
   -5.2098    5.9999    0.0000 O   0  0
   -5.2174    7.4999    0.0000 C   0  0
   -3.9222    8.2565    0.0000 C   0  0  1  0  0  0
   -2.6194    7.5131    0.0000 C   0  0  1  0  0  0
   -2.6117    6.0131    0.0000 C   0  0  1  0  0  0
   -1.3089    5.2698    0.0000 O   0  0
   -1.3242    8.2697    0.0000 O   0  0
   -3.9298    9.7565    0.0000 O   0  0
   -6.5019    5.2483    0.0000 O   0  0
   -9.0976    3.7442    0.0000 O   0  0
   -9.0920    0.7411    0.0000 C   0  0
   -9.0875   -0.7589    0.0000 O   0  0
   -2.5981    3.0000    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    6.4915   -3.7597    0.0000 O   0  0
    6.4870   -5.2605    0.0000 C   0  0  2  0  0  0
    5.1842   -6.0040    0.0000 O   0  0
    5.1766   -7.5040    0.0000 C   0  0  1  0  0  0
    6.4719   -8.2606    0.0000 C   0  0  2  0  0  0
    7.7747   -7.5171    0.0000 C   0  0  1  0  0  0
    7.7822   -6.0171    0.0000 C   0  0  1  0  0  0
    9.0851   -5.2737    0.0000 O   0  0
    9.0699   -8.2737    0.0000 O   0  0
    6.4643   -9.7605    0.0000 O   0  0
    3.8716   -8.2452    0.0000 C   0  0
    2.5774   -7.4868    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11  1  1  0
  8 12  1  0
 13  7  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 18 19  1  1
 20 19  1  6
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 25 26  1  1
 24 27  1  6
 23 28  1  6
 17 29  1  6
 16 30  1  1
 15 31  1  6
 31 32  1  0
  6 33  1  0
  1 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 34  1  0
 37 40  1  0
 41 40  1  1
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 41  1  0
 46 47  1  6
 45 48  1  1
 44 49  1  6
 43 50  1  1
 50 51  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24236

> <plate>
PLATE 010

> <well>
G9

> <supplier_cmpd_name>
Vaccarin

> <ctcr_id>
12610

> <supplier_cmpd_id>
T3881

> <smiles>
c1(cc(=O)c2c(c(c(cc2o1)O)[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O)O)CO)O)c1ccc(cc1)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Vaccarin,53452-16-7,53452167,HY-N1419,HYN1419,s9230,AKOS030573644,ZINC169724091,CCG-270413,CCG270413,CS-0016850,CS0016850,Y0210,T3881}

> <pdid>
PD065171

> <targets>
{P-Akt,PERK,CD31}

> <classes>
{"Cytoskeletal Signaling",MAPK,"PI3K/Akt/mTOR signaling"}

> <pubchem_cids>
{71307582}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 13 13  0  0  0  0            999 V2000
    5.1937   -3.0093    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2570    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  6  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24237

> <plate>
PLATE 010

> <well>
G10

> <supplier_cmpd_name>
Hydroumbellic acid

> <ctcr_id>
12682

> <supplier_cmpd_id>
T3737

> <smiles>
OC(=O)CCc1c(O)cc(O)cc1

> <pd_targets>
{PPO2}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"3-(2,4-dihydroxyphenyl)propanoic acid","3(2,4dihydroxyphenyl)propanoic acid",5631-68-5,5631685,"3-(2,4-Dihydroxyphenyl)propionic acid","3(2,4Dihydroxyphenyl)propionic acid","Hydroumbellic acid","Ben
zenepropanoic acid, 2,4-dihydroxy-","Benzenepropanoic acid, 2,4dihydroxy","2,4-Dihydroxybenzenepropanoic acid","2,4Dihydroxybenzenepropanoic acid",CHEMBL228155,3-(2,3(2,4-Dihydroxyphenyl)Propionic,4Di
hydroxyphenyl)Propionic,T3737}

> <pdid>
PD065360

> <targets>
{Tyrosinase}

> <classes>
{Proteases/Proteasome}

> <pubchem_cids>
{96384}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 12 13  0  0  1  0            999 V2000
    2.7248    1.2135    0.0000 O   0  0
    3.6065    0.0000    0.0000 C   0  0
    5.1065    0.0000    0.0000 O   0  0
    2.7248   -1.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  1  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10  5  1  0
  8 11  1  1
  7 12  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24238

> <plate>
PLATE 010

> <well>
G11

> <supplier_cmpd_name>
griffonilide

> <ctcr_id>
13355

> <supplier_cmpd_id>
T3873

> <smiles>
O1C(=O)C=C2[C@H]1[C@H]([C@@H](C=C2)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Griffonilide,61371-55-9,61371559,"(6R,7S,7aS)-6,7-dihydroxy-7,7a-dihydro-6H-1-benzofuran-2-one","(6R,7S,7aS)6,7dihydroxy7,7adihydro6H1benzofuran2one","2(6H)-Benzofuranone, 7,7a-dihydro-6,7-dihydroxy-
, (6R,7S,7aS)-","2(6H)Benzofuranone, 7,7adihydro6,7dihydroxy, (6R,7S,7aS)",CHEMBL1817898,HY-N0386,HYN0386,ZINC1565639,MFCD20527291,s9166,CCG-266341,CCG266341,CS-0008926,CS0008926,N2421,Y0097,Q-,Q,T387
3,griffonilide}

> <pdid>
PD065177

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{100341}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 27 29  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 O   0  0
   -5.1996    1.4928    0.0000 C   0  0
    0.3114    2.9665    0.0000 C   0  0
   -0.6924    4.0811    0.0000 O   0  0
    1.8032    3.1233    0.0000 C   0  0
    2.4133    1.7530    0.0000 C   0  0  2  0  0  0
    3.8805    1.4410    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0  1  0  0  0
    5.2007   -1.4909    0.0000 C   0  0  2  0  0  0
    5.2060   -2.9909    0.0000 O   0  0
    6.4972   -0.7364    0.0000 C   0  0  1  0  0  0
    7.7988   -1.4819    0.0000 O   0  0
    6.4920    0.7636    0.0000 C   0  0  2  0  0  0
    7.7884    1.5181    0.0000 O   0  0
    5.1903    1.5091    0.0000 C   0  0  2  0  0  0
    3.8939    0.7546    0.0000 O   0  0
    5.1882    3.0099    0.0000 C   0  0
    6.4857    3.7625    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  1
  4  5  2  3
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  3 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14  2  1  0
 14 15  1  6
  1 16  1  6
 17 16  1  6
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 17  1  0
 24 26  1  6
 26 27  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24239

> <plate>
PLATE 010

> <well>
H2

> <supplier_cmpd_name>
Verbenalin

> <ctcr_id>
11879

> <supplier_cmpd_id>
T3890

> <smiles>
[C@@H]1([C@H]2[C@@H](C(=CO1)C(=O)OC)C(=O)C[C@@H]2C)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O1)CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Verbenalin,Cornin,548-37-8,548378,Verbenaloside,"Cornin (glycoside)",UNII-71B68181Z6,UNII71B68181Z6,CHEBI:9954,71B68181Z6,"cornin iridoid","Verbenalol, beta-D-glucopyranoside","Verbenalol, betaDgluco
pyranoside","Glucopyranoside, verbenalol, beta-D-","Glucopyranoside, verbenalol, betaD","NSC 118055",Verbenalinp,"Verbenalin (6CI,7CI,8CI)",T3890}

> <pdid>
PD000740

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{73467}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 59 64  0  0  1  0            999 V2000
   -2.6143   -7.5060    0.0000 C   0  0
   -3.9155   -8.2523    0.0000 C   0  0
   -5.2124   -7.4986    0.0000 C   0  0
   -6.5136   -8.2449    0.0000 O   0  0
   -5.2081   -5.9986    0.0000 C   0  0
   -3.9070   -5.2523    0.0000 C   0  0
   -2.6101   -6.0060    0.0000 O   0  0
   -3.9027   -3.7523    0.0000 C   0  0
   -5.1996   -2.9986    0.0000 C   0  0
   -6.5008   -3.7449    0.0000 C   0  0
   -6.5050   -5.2449    0.0000 C   0  0
   -7.8062   -5.9912    0.0000 O   0  0
   -5.1984   -1.4978    0.0000 O   0  0
   -6.4971   -0.7455    0.0000 C   0  0  1  0  0  0
   -7.7988   -1.4910    0.0000 C   0  0  2  0  0  0
   -7.8040   -2.9909    0.0000 O   0  0
   -9.0952   -0.7365    0.0000 C   0  0  1  0  0  0
  -10.3969   -1.4820    0.0000 O   0  0
   -9.0900    0.7635    0.0000 C   0  0  2  0  0  0
  -10.3865    1.5180    0.0000 O   0  0
   -7.7884    1.5090    0.0000 C   0  0  2  0  0  0
   -6.4920    0.7546    0.0000 O   0  0
   -7.7863    3.0099    0.0000 C   0  0
   -9.0838    3.7625    0.0000 O   0  0
   -2.6023   -3.0029    0.0000 C   0  0
   -2.6002   -1.5021    0.0000 C   0  0
   -1.2999   -0.7527    0.0000 C   0  0
   -1.2977    0.7473    0.0000 C   0  0
   -0.0017   -1.5041    0.0000 C   0  0
   -3.9229   -9.7531    0.0000 O   0  0
   -5.2258  -10.4979    0.0000 C   0  0  1  0  0  0
   -5.2354  -11.9979    0.0000 C   0  0  2  0  0  0
   -3.9388  -12.7539    0.0000 O   0  0
   -3.9443  -14.2547    0.0000 C   0  0  1  0  0  0
   -2.6496  -15.0122    0.0000 C   0  0  2  0  0  0
   -1.3463  -14.2697    0.0000 O   0  0
   -2.6581  -16.5122    0.0000 C   0  0  1  0  0  0
   -1.3634  -17.2696    0.0000 O   0  0
   -3.9614  -17.2548    0.0000 C   0  0  2  0  0  0
   -3.9699  -18.7548    0.0000 O   0  0
   -5.2561  -16.4974    0.0000 C   0  0  2  0  0  0
   -5.2476  -14.9974    0.0000 O   0  0
   -6.5586  -17.2431    0.0000 C   0  0
   -6.5650  -18.7431    0.0000 O   0  0
   -6.5391  -12.7397    0.0000 C   0  0  2  0  0  0
   -6.5486  -14.2397    0.0000 O   0  0
   -7.8334  -11.9816    0.0000 C   0  0  1  0  0  0
   -9.1371  -12.7234    0.0000 O   0  0
   -7.8239  -10.4816    0.0000 C   0  0  1  0  0  0
   -6.5202   -9.7398    0.0000 O   0  0
   -9.1182   -9.7234    0.0000 C   0  0
   -1.3168   -8.2600    0.0000 C   0  0
   -1.3186   -9.7601    0.0000 C   0  0
   -0.0205  -10.5117    0.0000 C   0  0
    1.2795   -9.7634    0.0000 C   0  0
    1.2814   -8.2634    0.0000 C   0  0
   -0.0167   -7.5117    0.0000 C   0  0
    2.5799  -10.5127    0.0000 O   0  0
    3.8788   -9.7625    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  1  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  5  1  0
 11 12  1  0
  9 13  1  0
 14 13  1  1
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 14  1  0
 21 23  1  1
 23 24  1  0
  8 25  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 27 29  1  0
  2 30  1  0
 31 30  1  1
 31 32  1  0
 32 33  1  6
 34 33  1  1
 34 35  1  0
 35 36  1  6
 35 37  1  0
 37 38  1  1
 37 39  1  0
 39 40  1  6
 39 41  1  0
 41 42  1  0
 42 34  1  0
 41 43  1  1
 43 44  1  0
 32 45  1  0
 45 46  1  6
 45 47  1  0
 47 48  1  1
 47 49  1  0
 49 50  1  0
 50 31  1  0
 49 51  1  6
  1 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 57 52  1  0
 55 58  1  0
 58 59  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24240

> <plate>
PLATE 010

> <well>
H3

> <supplier_cmpd_name>
Epimedin A

> <ctcr_id>
13162

> <supplier_cmpd_id>
T3906

> <smiles>
c1(c(c(=O)c2c(o1)c(c(cc2O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O1)CO)CC=C(C)C)O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@H](O2)CO)[C@H](O)[C@@H](O)[C@@H](O1)C)c1ccc(cc1)OC

> <pd_targets>
{KDM1A,POLB,PDE5A}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Eraser,Phosphodiesterase,"Lysine demethylase","Phosphodiesterase 5","Lysine-specific demethylase","Phosphodiesterase 5A"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Cyclic nucleotide turnover/signalling","1.14.11.- Histone demethylases",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)"}

> <pathway_reactome>
{"Signal Transduction","DNA Repair",Hemostasis,"Intracellular signaling by second messengers","Base Excision Repair","Platelet homeostasis","PIP3 activates AKT signaling","Resolution of Abasic Sites (
AP sites)","Nitric oxide stimulates guanylate cyclase","PTEN Regulation","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","cGMP effects","Regulation of PTEN gene transcri
ption","PCNA-Dependent Long Patch Base Excision Repair"}

> <broad_targets>
{PDE5A}

> <broad_moa>
{"phosphodiesterase inhibitor"}

> <synonyms>
{SCHEMBL1654865,HY-N0257,HYN0257,s9267,AKOS037514633,ZINC252500450,CCG-270521,CCG270521,CS-3676,CS3676,T3906,"Epimedin A"}

> <pdid>
PD056601

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{13916051}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 48 51  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.4977    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 C   0  0  2  0  0  0
   -3.8939    0.7546    0.0000 O   0  0
   -5.1904    1.5090    0.0000 C   0  0  1  0  0  0
   -6.4920    0.7635    0.0000 C   0  0  2  0  0  0
   -6.4971   -0.7365    0.0000 C   0  0  1  0  0  0
   -5.2007   -1.4909    0.0000 C   0  0  1  0  0  0
   -5.2059   -2.9909    0.0000 O   0  0
   -7.7988   -1.4820    0.0000 O   0  0
   -7.7884    1.5180    0.0000 O   0  0
   -5.1821    3.0099    0.0000 C   0  0
   -3.8794    3.7535    0.0000 O   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -2.1691    3.2479    0.0000 O   0  0
   -1.3070    5.2502    0.0000 O   0  0
   -2.6078    5.9988    0.0000 C   0  0
   -2.6109    7.4996    0.0000 C   0  0  1  0  0  0
   -1.3119    8.2497    0.0000 O   0  0
   -1.3120    9.7497    0.0000 C   0  0  2  0  0  0
   -2.6110   10.4997    0.0000 C   0  0  1  0  0  0
   -3.9100    9.7496    0.0000 C   0  0  2  0  0  0
   -3.9100    8.2496    0.0000 C   0  0  2  0  0  0
   -5.2090    7.4996    0.0000 O   0  0
   -5.2091   10.4996    0.0000 O   0  0
   -2.6111   11.9997    0.0000 O   0  0
   -0.0107   10.4975    0.0000 O   0  0
    1.2880    9.7453    0.0000 C   0  0
    2.5893   10.4931    0.0000 C   0  0
    3.8880    9.7408    0.0000 C   0  0
    5.1897   10.4863    0.0000 C   0  0
    6.4861    9.7319    0.0000 C   0  0
    6.4810    8.2319    0.0000 C   0  0
    5.1794    7.4863    0.0000 C   0  0
    3.8829    8.2408    0.0000 C   0  0
    7.7775    7.4774    0.0000 O   0  0
    2.6003    1.4978    0.0000 C   0  0
    2.6029    2.9978    0.0000 O   0  0
    3.8990    0.7455    0.0000 O   0  0
    5.1996    1.4928    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  1  1  0
  7  9  1  1
 10  9  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 15 16  1  6
 14 17  1  1
 13 18  1  6
 12 19  1  1
 19 20  1  0
  3 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 26 25  1  6
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
 31 32  1  1
 30 33  1  6
 29 34  1  1
 28 35  1  6
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 38  1  0
 41 44  1  0
  2 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24241

> <plate>
PLATE 010

> <well>
H4

> <supplier_cmpd_name>
Nuezhenide

> <ctcr_id>
13132

> <supplier_cmpd_id>
T3803

> <smiles>
C1=C(C(/C(=C\C)/[C@@H](O1)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)CC(=O)OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)OCCc1ccc(cc1)O)C(=O)OC

> <pd_targets>
{IL2}

> <pathway_gtopdb>
{"Secreted protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX1","RUNX1 and FOXP3 control the development of regulatory T lymp
hocytes (Tregs)"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Nuezhenide,Nuzhenide,Specnuezhenide,39011-92-2,39011922,CHEMBL1076818,s9473,AKOS032948815,T3803}

> <pdid>
PD065221

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{6440999}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 84 94  0  0  1  0            999 V2000
   -3.2895    1.0261    0.0000 C   0  0  1  0  0  0
   -4.7657    1.2923    0.0000 C   0  0  1  0  0  0
   -5.7344    0.1471    0.0000 C   0  0  1  0  0  0
   -5.2269   -1.2645    0.0000 C   0  0  2  0  0  0
   -3.7508   -1.5307    0.0000 C   0  0  1  0  0  0
   -2.7821   -0.3855    0.0000 O   0  0
   -3.2433   -2.9423    0.0000 C   0  0
   -6.1956   -2.4097    0.0000 O   0  0
   -7.2106    0.4133    0.0000 O   0  0
   -5.2733    2.7039    0.0000 O   0  0
   -2.3226    2.1740    0.0000 O   0  0
   -0.8449    1.9115    0.0000 C   0  0  1  0  0  0
    0.1231    3.0574    0.0000 C   0  0  1  0  0  0
    1.5995    2.7919    0.0000 O   0  0
    2.1078    1.3807    0.0000 C   0  0
    1.1397    0.2348    0.0000 C   0  0  1  0  0  0
   -0.3366    0.5003    0.0000 C   0  0  2  0  0  0
   -1.3028   -0.6482    0.0000 O   0  0
   -0.7922   -2.0595    0.0000 C   0  0  1  0  0  0
    0.5038   -2.8147    0.0000 C   0  0  1  0  0  0
    0.4979   -4.3147    0.0000 C   0  0  2  0  0  0
   -0.8041   -5.0596    0.0000 C   0  0  1  0  0  0
   -2.1002   -4.3044    0.0000 C   0  0  2  0  0  0
   -2.0942   -2.8044    0.0000 O   0  0
   -3.4014   -5.0524    0.0000 C   0  0
   -4.7002   -4.3003    0.0000 O   0  0
   -6.0014   -5.0482    0.0000 C   0  0  1  0  0  0
   -7.3006   -4.2984    0.0000 C   0  0  1  0  0  0
   -8.5995   -5.0486    0.0000 C   0  0  2  0  0  0
   -8.5993   -6.5486    0.0000 C   0  0  1  0  0  0
   -7.3002   -7.2984    0.0000 C   0  0  2  0  0  0
   -6.0012   -6.5483    0.0000 O   0  0
   -7.3031   -8.7993    0.0000 C   0  0
   -8.6031   -9.5476    0.0000 O   0  0
   -9.8983   -7.2988    0.0000 O   0  0
   -9.8986   -4.2988    0.0000 O   0  0
   -7.3008   -2.7984    0.0000 O   0  0
   -0.8101   -6.5596    0.0000 O   0  0
    1.7939   -5.0699    0.0000 O   0  0
    1.8050   -2.0668    0.0000 O   0  0
    3.1038   -2.8190    0.0000 C   0  0  1  0  0  0
    4.4054   -2.0734    0.0000 C   0  0  1  0  0  0
    5.7019   -2.8277    0.0000 C   0  0  2  0  0  0
    5.6969   -4.3277    0.0000 C   0  0  1  0  0  0
    4.3954   -5.0734    0.0000 C   0  0
    3.0989   -4.3190    0.0000 O   0  0
    6.9934   -5.0821    0.0000 O   0  0
    7.0035   -2.0821    0.0000 O   0  0
    4.4105   -0.5734    0.0000 O   0  0
    1.6480   -1.1764    0.0000 O   0  0
   -0.3882    4.4684    0.0000 O   0  0
   -1.8673    4.7322    0.0000 C   0  0  2  0  0  0
   -2.3351    5.9941    0.0000 C   0  0
   -3.6525    6.2304    0.0000 C   0  0  2  0  0  0
   -4.1269    7.4978    0.0000 C   0  0
   -5.4377    7.7286    0.0000 C   0  0
   -6.2939    6.7085    0.0000 C   0  0  2  0  0  0
   -5.8556    5.4379    0.0000 C   0  0  2  0  0  0
   -6.7282    4.3982    0.0000 C   0  0
   -8.0445    4.6224    0.0000 C   0  0
   -8.5134    5.8964    0.0000 C   0  0  2  0  0  0
   -9.6603    6.1234    0.0000 C   0  0  2  0  0  0
   -9.9830    7.3192    0.0000 C   0  0  2  0  0  0
   -9.8945   10.4658    0.0000 O   0  0
   -7.5861    8.5285    0.0000 C   0  0
   -7.6408    6.9361    0.0000 C   0  0  2  0  0  0
   -9.1763    8.2805    0.0000 C   0  0
  -11.3787    7.6880    0.0000 O   0  0
  -12.3190    6.6605    0.0000 C   0  0  2  0  0  0
  -11.9081    5.3573    0.0000 C   0  0
  -10.5899    5.0423    0.0000 C   0  0  1  0  0  0
   -9.1166    4.7605    0.0000 C   0  0
  -11.6185    3.9505    0.0000 O   0  0
  -13.7865    6.9806    0.0000 C   0  0
  -14.2437    8.4101    0.0000 C   0  0
  -15.7093    8.7296    0.0000 C   0  0
  -13.2346    9.5199    0.0000 C   0  0
   -4.5086    5.2103    0.0000 C   0  0  1  0  0  0
   -4.0638    3.9342    0.0000 C   0  0
   -2.7234    3.7121    0.0000 C   0  0
   -5.4766    4.0644    0.0000 C   0  0
   -6.8118    8.1162    0.0000 C   0  0
   -2.8839    7.3901    0.0000 C   0  0
   -0.8641    5.7007    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  1
  4  8  1  6
  3  9  1  1
  2 10  1  1
  1 11  1  6
 12 11  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 17 18  1  6
 19 18  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 23 25  1  1
 25 26  1  0
 27 26  1  6
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 27  1  0
 31 33  1  6
 33 34  1  0
 30 35  1  1
 29 36  1  6
 28 37  1  1
 22 38  1  6
 21 39  1  1
 20 40  1  6
 41 40  1  1
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 41  1  0
 44 47  1  6
 43 48  1  1
 42 49  1  6
 16 50  1  6
 13 51  1  6
 52 51  1  1
 52 53  1  0
 53 54  1  0
 54 55  1  1
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  1
 59 60  1  0
 61 60  1  6
 62 61  1  1
 62 63  1  0
 63 64  1  6
 64 65  1  0
 66 65  1  6
 66 57  1  0
 66 61  1  0
 66 67  1  0
 67 63  1  0
 63 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 62  1  0
 71 72  1  6
 71 73  1  0
 69 74  1  6
 74 75  2  3
 75 76  1  0
 75 77  1  0
 58 78  1  0
 78 54  1  0
 78 79  1  0
 79 80  1  0
 80 52  1  0
 78 81  1  1
 57 82  1  1
 53 83  1  0
 53 84  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24242

> <plate>
PLATE 010

> <well>
H5

> <supplier_cmpd_name>
Jujuboside A

> <ctcr_id>
11792

> <supplier_cmpd_id>
T3782

> <smiles>
[C@@H]1([C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O[C@H]1[C@@H](OC[C@@H]([C@@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O
)O[C@@H]1C([C@@H]2CC[C@@]3([C@H](CC[C@@H]4[C@@H]5[C@@]6(OC[C@]34C6)O[C@H](C[C@]5(C)O)C=C(C)C)[C@]2(CC1)C)C)(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Jujuboside A",55466-04-1,55466041,JujubosideA,C58H94O26,"Jujuboside A, >=97 (HPLC)",EBD14938,HY-N0659,HYN0659,AKOS025311230,CCG-270655,CCG270655,CS-7861,CS7861,O901,S9213,C17831,466J041,Q-100636,Q10
0636,T3782}

> <pdid>
PD065248

> <targets>
{GLU}

> <classes>
{Metabolism}

> <pubchem_cids>
{51346169}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8934   -5.2570    0.0000 C   0  0
   -5.1924   -6.0071    0.0000 C   0  0
   -6.4914   -5.2571    0.0000 C   0  0
   -6.4915   -3.7571    0.0000 C   0  0
   -5.1925   -3.0071    0.0000 C   0  0
   -7.7905   -3.0071    0.0000 O   0  0
   -5.1923   -7.5071    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 15 17  1  0
 13 18  1  0
  4 19  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24243

> <plate>
PLATE 010

> <well>
H6

> <supplier_cmpd_name>
Isorhapontigenin

> <ctcr_id>
13729

> <supplier_cmpd_id>
T3814

> <smiles>
COc1c(ccc(c1)/C=C/c1cc(cc(c1)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Isorhapontigenin,32507-66-7,32507667,"5-((E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl)benzene-1,3-diol","5((E)2(4hydroxy3methoxyphenyl)ethenyl)benzene1,3diol",Isorhapotogenin,"(E)-5-(4-hydroxy-3-methoxys
tyryl)benzene-1,3-diol","(E)5(4hydroxy3methoxystyryl)benzene1,3diol",ISOR,CHEMBL110370,MEGxp0_001015,MEGxp0001015,MEGxp0-001015,"MEGxp0 001015",SCHEMBL13004148,SCHEMBL14782177,ACon1_000713,ACon1000713
,ACon1-000713,"ACon1 000713",CH,T3814}

> <pdid>
PD065206

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5318650}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 86 95  0  0  1  0            999 V2000
    2.6057   -7.4949    0.0000 C   0  0
    2.6056   -5.9949    0.0000 C   0  0  1  0  0  0
    1.3066   -5.2450    0.0000 C   0  0  1  0  0  0
    1.3065   -3.7450    0.0000 C   0  0  2  0  0  0
    2.6055   -2.9949    0.0000 C   0  0  2  0  0  0
    3.9047   -3.7448    0.0000 C   0  0  1  0  0  0
    3.9046   -5.2449    0.0000 O   0  0
    5.2029   -2.9917    0.0000 O   0  0
    6.5047   -3.7387    0.0000 C   0  0  2  0  0  0
    7.8032   -2.9878    0.0000 C   0  0  2  0  0  0
    9.1027   -3.7369    0.0000 C   0  0  2  0  0  0
    9.1038   -5.2369    0.0000 C   0  0
    7.8052   -5.9878    0.0000 O   0  0
    6.5056   -5.2387    0.0000 C   0  0  1  0  0  0
    5.2079   -5.9926    0.0000 O   0  0
    5.2110   -7.4934    0.0000 C   0  0  1  0  0  0
    6.5131   -8.2381    0.0000 C   0  0
    6.5193   -9.7381    0.0000 C   0  0
    5.2234  -10.4934    0.0000 C   0  0  1  0  0  0
    3.9213   -9.7488    0.0000 C   0  0  2  0  0  0
    3.9151   -8.2488    0.0000 C   0  0  1  0  0  0
    3.9456   -6.7491    0.0000 C   0  0
    2.6548   -9.0256    0.0000 C   0  0
    1.7631   -8.5729    0.0000 O   0  0
    2.6253  -10.5042    0.0000 C   0  0
    2.6315  -12.0041    0.0000 C   0  0
    3.9337  -12.7488    0.0000 C   0  0  2  0  0  0
    5.2296  -11.9934    0.0000 C   0  0  2  0  0  0
    6.5317  -12.7380    0.0000 C   0  0
    6.5379  -14.2380    0.0000 C   0  0
    5.2420  -14.9934    0.0000 C   0  0
    3.9399  -14.2488    0.0000 C   0  0  1  0  0  0
    2.6439  -15.0041    0.0000 C   0  0
    2.6501  -16.5041    0.0000 C   0  0
    3.9523  -17.2487    0.0000 C   0  0  2  0  0  0
    5.2482  -16.4934    0.0000 C   0  0  1  0  0  0
    6.5503  -17.2380    0.0000 C   0  0
    6.5565  -18.7380    0.0000 C   0  0
    5.2606  -19.4933    0.0000 C   0  0
    3.9585  -18.7487    0.0000 C   0  0
    7.8342  -17.9522    0.0000 C   0  0
    6.5275  -20.2377    0.0000 C   0  0
    3.4331  -15.8406    0.0000 C   0  0
    4.0730  -15.0721    0.0000 O   0  0
    1.9542  -15.5851    0.0000 O   0  0
    0.9928  -16.7376    0.0000 C   0  0  1  0  0  0
   -0.4857  -16.4844    0.0000 C   0  0  1  0  0  0
   -1.4443  -17.6382    0.0000 C   0  0  2  0  0  0
   -0.9243  -19.0452    0.0000 C   0  0  1  0  0  0
    0.5541  -19.2984    0.0000 C   0  0  2  0  0  0
    1.5127  -18.1447    0.0000 O   0  0
    1.0714  -20.7073    0.0000 C   0  0
    0.1107  -21.8603    0.0000 O   0  0
    0.6280  -23.2692    0.0000 C   0  0  1  0  0  0
   -0.3305  -24.4230    0.0000 C   0  0  1  0  0  0
    0.1894  -25.8300    0.0000 C   0  0  2  0  0  0
    1.6679  -26.0833    0.0000 C   0  0  1  0  0  0
    2.6265  -24.9296    0.0000 C   0  0  2  0  0  0
    2.1066  -23.5225    0.0000 O   0  0
    4.1052  -25.1860    0.0000 C   0  0
    4.6231  -26.5938    0.0000 O   0  0
    2.1878  -27.4903    0.0000 O   0  0
   -0.7691  -26.9838    0.0000 O   0  0
   -1.3161  -24.2542    0.0000 O   0  0
   -1.5634  -19.8144    0.0000 O   0  0
   -2.4299  -17.4694    0.0000 O   0  0
   -1.0057  -15.0774    0.0000 O   0  0
    3.0718  -13.7523    0.0000 C   0  0
    3.0697  -13.2523    0.0000 C   0  0
    6.5255  -11.2380    0.0000 C   0  0
   10.4013   -2.9860    0.0000 O   0  0
    7.8022   -1.4878    0.0000 O   0  0
    2.6055   -1.9949    0.0000 O   0  0
    0.0052   -2.9973    0.0000 O   0  0
   -1.2935   -3.7496    0.0000 C   0  0  1  0  0  0
   -2.5952   -3.0042    0.0000 C   0  0  1  0  0  0
   -3.8916   -3.7587    0.0000 C   0  0  2  0  0  0
   -3.8864   -5.2587    0.0000 C   0  0  1  0  0  0
   -2.5847   -6.0042    0.0000 C   0  0  2  0  0  0
   -1.2883   -5.2496    0.0000 O   0  0
   -2.5826   -7.5050    0.0000 C   0  0
   -3.8801   -8.2577    0.0000 O   0  0
   -5.1828   -6.0132    0.0000 O   0  0
   -5.1933   -3.0133    0.0000 O   0  0
   -2.5987   -2.0042    0.0000 O   0  0
    0.0075   -5.9950    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  6
  9  8  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 14 15  1  1
 16 15  1  1
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 20 25  1  1
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 19  1  0
 28 29  1  1
 29 30  1  0
 30 31  2  3
 31 32  1  0
 32 27  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 31  1  0
 36 37  1  6
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 35  1  0
 38 41  1  0
 38 42  1  0
 35 43  1  1
 43 44  2  0
 43 45  1  0
 46 45  1  6
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 46  1  0
 50 52  1  6
 52 53  1  0
 54 53  1  6
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 54  1  0
 58 60  1  6
 60 61  1  0
 57 62  1  1
 56 63  1  6
 55 64  1  1
 49 65  1  1
 48 66  1  6
 47 67  1  1
 32 68  1  6
 27 69  1  1
 19 70  1  1
 11 71  1  1
 10 72  1  1
  5 73  1  1
  4 74  1  1
 75 74  1  6
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 75  1  0
 79 81  1  6
 81 82  1  0
 78 83  1  1
 77 84  1  6
 76 85  1  1
  3 86  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24244

> <plate>
PLATE 010

> <well>
H7

> <supplier_cmpd_name>
macranthoidin A

> <ctcr_id>
13730

> <supplier_cmpd_id>
T3858

> <smiles>
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@H](CO[C@H]1O[C@H]1CC[C@]2([C@H]([C@]1(C)CO)CC[C@@]1([C@@H]2CC=C2[C@]1(CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]1[
C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)C)C)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Macranthoidin A",140360-29-8,140360298,UNII-92L57773OD,UNII92L57773OD,92L57773OD,"Giganteaside J","Giganteoside J",HY-N2109,HYN2109,s9175,AKOS037514730,CCG-270663,CCG270663,CS-0018630,CS0018630,Q272
71506,T3858,"macranthoidin A"}

> <pdid>
PD065190

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{14564503}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 65 73  0  0  1  0            999 V2000
   -6.4528    1.8966    0.0000 C   0  0  1  0  0  0
   -6.4718    0.3966    0.0000 C   0  0  1  0  0  0
   -7.7802   -0.3369    0.0000 C   0  0  1  0  0  0
   -9.0697    0.4295    0.0000 C   0  0  2  0  0  0
   -9.0507    1.9294    0.0000 C   0  0  1  0  0  0
   -7.7423    2.6629    0.0000 O   0  0
  -10.3402    2.6957    0.0000 C   0  0
  -10.3781   -0.3040    0.0000 O   0  0
   -7.7992   -1.8368    0.0000 O   0  0
   -5.6122   -0.1143    0.0000 O   0  0
   -5.1422    2.6279    0.0000 O   0  0
   -3.8531    1.8593    0.0000 C   0  0  2  0  0  0
   -2.5421    2.5883    0.0000 C   0  0  2  0  0  0
   -1.2553    1.8175    0.0000 O   0  0
   -1.2794    0.3176    0.0000 C   0  0  2  0  0  0
   -2.5904   -0.4113    0.0000 C   0  0  1  0  0  0
   -3.8772    0.3595    0.0000 C   0  0  1  0  0  0
   -4.7512   -0.1265    0.0000 O   0  0
   -2.6146   -1.9112    0.0000 O   0  0
    0.0095   -0.4512    0.0000 O   0  0
    1.3200    0.2800    0.0000 C   0  0  1  0  0  0
    1.3200    1.7700    0.0000 C   0  0
    2.6600    2.5600    0.0000 C   0  0
    4.0000    1.7900    0.0000 C   0  0  1  0  0  0
    4.0000    0.2500    0.0000 C   0  0  2  0  0  0
    2.6600   -0.5000    0.0000 C   0  0
    3.9706   -1.2297    0.0000 C   0  0
    1.3374   -1.2076    0.0000 C   0  0
    5.3400   -0.5000    0.0000 C   0  0
    6.6800    0.2800    0.0000 C   0  0
    6.6800    1.7700    0.0000 C   0  0  1  0  0  0
    8.0200    2.5400    0.0000 C   0  0  2  0  0  0
    9.3600    1.7500    0.0000 C   0  0
   10.6800    2.5000    0.0000 C   0  0  1  0  0  0
   10.6800    4.0800    0.0000 C   0  0  1  0  0  0
   12.0200    4.8600    0.0000 C   0  0
   12.0200    6.3900    0.0000 C   0  0
   10.6800    7.1500    0.0000 C   0  0
    9.3600    6.3900    0.0000 C   0  0
    9.3600    4.8300    0.0000 C   0  0  1  0  0  0
    8.0200    4.0900    0.0000 C   0  0  1  0  0  0
    6.6800    4.8600    0.0000 C   0  0
    5.3400    4.0900    0.0000 C   0  0
    5.3400    2.5600    0.0000 C   0  0  2  0  0  0
    9.5200    3.6900    0.0000 O   0  0
   12.1700    3.6900    0.0000 C   0  0
    9.3610    7.8644    0.0000 C   0  0
   11.9942    7.8730    0.0000 C   0  0
   11.9764    1.7455    0.0000 O   0  0
    8.0144    1.5400    0.0000 C   0  0
    7.5455    1.2691    0.0000 C   0  0
    4.0000    3.2900    0.0000 C   0  0
   -2.5211    4.0890    0.0000 C   0  0
   -3.8097    4.8584    0.0000 O   0  0
   -3.7886    6.3590    0.0000 C   0  0  1  0  0  0
   -5.0754    7.1299    0.0000 C   0  0  1  0  0  0
   -5.0513    8.6297    0.0000 C   0  0  2  0  0  0
   -3.7403    9.3587    0.0000 C   0  0  1  0  0  0
   -2.4535    8.5880    0.0000 C   0  0  2  0  0  0
   -2.4776    7.0881    0.0000 O   0  0
   -1.1434    9.3201    0.0000 C   0  0
   -1.1214   10.8199    0.0000 O   0  0
   -3.7162   10.8585    0.0000 O   0  0
   -6.3381    9.4005    0.0000 O   0  0
   -6.3863    6.4009    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  6
  4  8  1  1
  3  9  1  6
  2 10  1  6
  1 11  1  1
 12 11  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 17 18  1  1
 16 19  1  6
 15 20  1  1
 21 20  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 26 27  1  0
 26 28  1  0
 25 29  1  1
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  6
 36 37  1  0
 37 38  1  0
 38 39  1  0
 40 39  1  6
 40 35  1  0
 40 41  1  0
 41 32  1  0
 41 42  1  0
 42 43  2  3
 44 43  1  1
 44 24  1  0
 44 31  1  0
 41 45  1  1
 45 46  1  0
 46 35  1  0
 38 47  1  0
 38 48  1  0
 34 49  1  1
 32 50  1  6
 31 51  1  1
 24 52  1  1
 13 53  1  1
 53 54  1  0
 55 54  1  1
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 55  1  0
 59 61  1  1
 61 62  1  0
 58 63  1  6
 57 64  1  1
 56 65  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24245

> <plate>
PLATE 010

> <well>
H8

> <supplier_cmpd_name>
Saikosaponin C

> <ctcr_id>
13593

> <supplier_cmpd_id>
T3914

> <smiles>
[C@@H]1([C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@]1([C@@]3(C[C@@H]([C@@]45CCC(C[C@H]4[C@]3(C=C[C@H]21)OC5)(C)C)O)C)C)C)CO[C@H]1[C@@H
]([C@H]([C@@H]([C@H](O1)CO)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Q63395420,SCHEMBL928987,CHEMBL3613725,HY-N0249,HYN0249,s9278,AKOS030573398,"Oleanane beta-D-glucopyranoside deriv.","Oleanane betaDglucopyranoside deriv.",ZINC252504482,CCG-270579,CCG270579,CS-000828
0,CS0008280,T3914,"Saikosaponin C"}

> <pdid>
PD087869

> <targets>
{Caspase-3}

> <classes>
{Apoptosis,Proteases/Proteasome}

> <pubchem_cids>
{167927}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    6.4870   -5.2597    0.0000 C   0  0
    6.4915   -3.7597    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981    3.0000    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
 19  9  1  0
 16 20  1  0
 14 21  1  0
 10 22  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24246

> <plate>
PLATE 010

> <well>
H9

> <supplier_cmpd_name>
kaempferide

> <ctcr_id>
11497

> <supplier_cmpd_id>
T3806

> <smiles>
COc1ccc(cc1)c1c(c(=O)c2c(cc(cc2o1)O)O)O

> <pd_targets>
{ABCB1A,CYP1B1,ABCB1,CYP1A1,CYP1A2,MAPK14,MAPK10,MAOA}

> <pathway_gtopdb>
{Transporter,Enzyme,"Primary active transporter","Cytochrome P450",Kinase,Oxidoreductase,"ATP-binding cassette","Cytochrome P450 family 1","Protein Kinase","ABCB subfamily","Cytochrome P450 family 1B"
,"Cytochrome P450 family 1A","CMGC protein kinase group","Cytochrome P450 1B1","Cytochrome P450 1A1","CMGC protein kinase MAPK family","CMGC protein kinase p38 subfamily","CMGC protein kinase JNK subf
amily"}

> <pathway_chembl>
{Transporters,Enzymes,"ATP-binding cassette transporter family","Cytochrome P450","Kinases (EC 2.7.x.x)","Catecholamine turnover","ABCB subfamily","CYP1 family","CMGC: Containing CDK",MAPK,GSK3,"CLK f
amilies","Mitogen-activated protein kinases (MAP kinases)","p38 subfamily","JNK subfamily"}

> <pathway_reactome>
{Metabolism,"Immune System","Biological oxidations","Abacavir transport and metabolism","Innate Immune System","Phase I - Functionalization of compounds","Abacavir transmembrane transport","Toll-like 
Receptor Cascades","Cytochrome P450 - arranged by substrate type","Toll Like Receptor 5 (TLR5) Cascade","Amine Oxidase reactions","Endogenous sterols",Xenobiotics,"MyD88 cascade initiated on plasma me
mbrane","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","MAP kinase activation","MAPK targets/ Nuclear eve
nts mediated by MAP kinases","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Kaempferide,491-54-3,491543,Kaempferid,4'-Methylkaempferol,4'Methylkaempferol,4'-O-Methylkaempferol,4'OMethylkaempferol,"Kaempferol 4'-methyl ether","Kaempferol 4'methyl ether",Campheride,"3,5,7-Trih
ydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one","3,5,7Trihydroxy2(4methoxyphenyl)4Hchromen4one","Kaempferol 4'-O-methyl ether","Kaempferol 4'Omethyl ether",Kaemperide,Kampheride,Kempferide,5,7-Dihy,7Dihy
,T3806,kaempferide}

> <pdid>
PD012582

> <targets>
{ER,Autophagy,Bacterial,Estrogen Receptor/ERR,Influenza Virus}

> <classes>
{Endocrinology/Hormones,Anti-infection,Autophagy,Others}

> <pubchem_cids>
{5281666}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 55 59  0  0  1  0            999 V2000
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3032    3.7490    0.0000 C   0  0
    3.8912   -5.2578    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0  2  0  0  0
    5.1895   -7.5109    0.0000 C   0  0  2  0  0  0
    6.4885   -8.2610    0.0000 O   0  0
    7.7875   -7.5110    0.0000 C   0  0  2  0  0  0
    7.7876   -6.0110    0.0000 C   0  0  1  0  0  0
    6.4885   -5.2610    0.0000 C   0  0  1  0  0  0
    6.4917   -3.7601    0.0000 O   0  0
    7.7926   -3.0116    0.0000 C   0  0  2  0  0  0
    9.0891   -3.7662    0.0000 O   0  0
   10.3907   -3.0207    0.0000 C   0  0  2  0  0  0
   10.3960   -1.5207    0.0000 C   0  0  1  0  0  0
    9.0996   -0.7662    0.0000 C   0  0  2  0  0  0
    7.7979   -1.5116    0.0000 C   0  0  1  0  0  0
    6.5016   -0.7570    0.0000 O   0  0
    9.1049    0.7338    0.0000 O   0  0
   11.6977   -0.7753    0.0000 O   0  0
   11.6871   -3.7753    0.0000 C   0  0
    9.0866   -5.2610    0.0000 O   0  0
    9.0857   -8.2641    0.0000 O   0  0
    9.0836   -9.7649    0.0000 C   0  0
   10.3818  -10.5180    0.0000 C   0  0
   10.3796  -12.0189    0.0000 C   0  0
   11.6760  -12.7735    0.0000 C   0  0
   11.6708  -14.2735    0.0000 C   0  0
   10.3691  -15.0189    0.0000 C   0  0
    9.0727  -14.2644    0.0000 C   0  0
    9.0779  -12.7644    0.0000 C   0  0
   10.3608  -16.5197    0.0000 O   0  0
    9.0581  -17.2634    0.0000 C   0  0
   12.9672  -15.0280    0.0000 O   0  0
    3.8882   -8.2587    0.0000 C   0  0
    2.5895   -7.5065    0.0000 O   0  0
    1.2882   -8.2542    0.0000 C   0  0  2  0  0  0
    1.2881   -9.7543    0.0000 O   0  0
   -0.0109  -10.5043    0.0000 C   0  0
   -1.3100   -9.7542    0.0000 C   0  0  1  0  0  0
   -1.3100   -8.2542    0.0000 C   0  0  1  0  0  0
   -0.0109   -7.5043    0.0000 C   0  0  1  0  0  0
   -0.0109   -6.0043    0.0000 O   0  0
   -2.6090   -7.5042    0.0000 O   0  0
   -2.6090  -10.5042    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
  7 12  1  0
 12 13  1  0
  1 14  1  0
 15 14  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 20 21  1  6
 22 21  1  1
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 27 28  1  6
 26 29  1  6
 25 30  1  1
 24 31  1  6
 19 32  1  1
 18 33  1  6
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 36  1  0
 39 42  1  0
 42 43  1  0
 38 44  1  0
 16 45  1  6
 45 46  1  0
 47 46  1  6
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 47  1  0
 52 53  1  1
 51 54  1  6
 50 55  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24247

> <plate>
PLATE 010

> <well>
H10

> <supplier_cmpd_name>
Angoroside C

> <ctcr_id>
12771

> <supplier_cmpd_id>
T3903

> <smiles>
C(=O)(/C=C/c1cc(c(cc1)O)OC)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)O)OCCc1cc(c(cc1)OC)O)CO[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Angoroside C",115909-22-3,115909223,UNII-8G0I99W72T,UNII8G0I99W72T,8G0I99W72T,MEGxp0_000467,MEGxp0000467,MEGxp0-000467,"MEGxp0 000467",ACon1_000575,ACon1000575,ACon1-000575,"ACon1 000575",HY-N0062,H
YN0062,C36H48O19,s9407,ZINC95786128,AKOS037514548,CCG-270469,CCG270469,NCGC00168947-01,NCGC0016894701,AS-75316,AS75316,CS-0007110,CS0007110,X1082,909A223,BRD-K07160755-001-01-5,BRDK07160755001015,Q272
70356,T3903}

> <pdid>
PD065147

> <targets>
{PGE2}

> <classes>
{"GPCR/G Protein"}

> <pubchem_cids>
{23757181}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    1.2636   -2.2496    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  3
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -2.5981   -6.0000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
   -5.1953   -6.0031    0.0000 O   0  0
   -5.1932   -7.5031    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 O   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -5.1953    1.5031    0.0000 O   0  0
   -5.1932    3.0031    0.0000 C   0  0
    2.5801    0.0303    0.0000 C   0  0
    5.0636   -2.2500    0.0000 Cl  0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10  5  1  0
 10 11  1  0
 11  2  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14  9  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 13  1  0
 16 19  1  0
 19 20  1  0
 15 21  1  0
  8 22  1  0
  7 23  1  0
 23 24  1  0
  2 25  1  0
M  CHG  2   2   1  26  -1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24248

> <plate>
PLATE 010

> <well>
H11

> <supplier_cmpd_name>
Magnoflorine chloride

> <ctcr_id>
13268

> <supplier_cmpd_id>
T4S1321

> <smiles>
C[N+]1(CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)O)OC)C.[Cl-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"(+)-Magnoflorine (chloride)","(+)Magnoflorine (chloride)",T4S1321,"Magnoflorine chloride"}

> <pdid>
PD087619

> <targets>
{Others}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{23618628}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 13 13  0  0  0  0            999 V2000
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 10 13  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24249

> <plate>
PLATE 011

> <well>
A2

> <supplier_cmpd_name>
Methyl 4-hydroxycinnamate

> <ctcr_id>
13731

> <supplier_cmpd_id>
T3733

> <smiles>
COC(=O)/C=C/c1ccc(cc1)O

> <pd_targets>
{CA2,CA14,CA12,TYR,CA7,CA1,CA9}

> <pathway_gtopdb>
{Enzyme,Lyase,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Carbonic anhydrases","1.-.-.- Oxidoreductases"}

> <pathway_reactome>
{"Transport of small molecules",Metabolism,"Immune System","Cellular responses to external stimuli","O2/CO2 exchange in erythrocytes","Reversible hydration of carbon dioxide","Metabolism of amino acid
s and derivatives","Cytokine Signaling in Immune system","Cellular responses to stress","Erythrocytes take up carbon dioxide and release oxygen","Melanin biosynthesis","Signaling by Interleukins","Cel
lular response to hypoxia","Interleukin-12 family signaling","Regulation of gene expression by Hypoxia-inducible Factor","Interleukin-12 signaling","Gene and protein expression by JAK-STAT signaling a
fter Interleukin-12 stimulation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ETHYL 4HYDROXYCINNAMAT","Methyl 4-hydroxycinnamate","Methyl 4hydroxycinnamate",19367-38-5,19367385,"methyl 3-(4-hydroxyphenyl)acrylate","methyl 3(4hydroxyphenyl)acrylate","Methyl p-hydroxycinnamate"
,"Methyl phydroxycinnamate",3943-97-3,3943973,"Methyl p-coumarate","Methyl pcoumarate","methyl coumarate","(E)-Methyl 3-(4-hydroxyphenyl)acrylate","(E)Methyl 3(4hydroxyphenyl)acrylate","4-Hydroxycinna
mic acid methyl e","4Hydroxycinnamic acid methyl e",T3733}

> <pdid>
PD056265

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5319562}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 86 94  0  0  0  0            999 V2000
   -3.2249    7.9463    0.0000 C   0  0
   -2.2342    6.8201    0.0000 C   0  0
   -2.7135    5.3979    0.0000 C   0  0
   -1.7222    4.2710    0.0000 C   0  0
   -0.2505    4.5651    0.0000 C   0  0
    0.7408    3.4383    0.0000 C   0  0
    1.2191    4.8600    0.0000 C   0  0
    0.2639    2.0178    0.0000 C   0  0
   -1.1687    1.5733    0.0000 C   0  0
   -1.1886    0.0734    0.0000 C   0  0
    0.2313   -0.3914    0.0000 C   0  0
    1.1367    0.8045    0.0000 C   0  0
    2.6251    0.6184    0.0000 C   0  0
    3.2081   -0.7636    0.0000 C   0  0
    2.3028   -1.9596    0.0000 C   0  0
    0.8144   -1.7735    0.0000 C   0  0
   -0.0910   -2.9694    0.0000 C   0  0
    0.4921   -4.3515    0.0000 C   0  0
    1.9805   -4.5376    0.0000 C   0  0
    2.8858   -3.3416    0.0000 C   0  0
    4.3742   -3.5277    0.0000 C   0  0
    4.9573   -4.9098    0.0000 C   0  0
    4.0519   -6.1057    0.0000 C   0  0
    2.5635   -5.9196    0.0000 C   0  0
    1.0799   -5.6985    0.0000 C   0  0
    3.1789   -7.2876    0.0000 C   0  0
    4.6381   -7.4873    0.0000 O   0  0
    6.1276   -7.6714    0.0000 C   0  0
    6.7155   -9.0514    0.0000 C   0  0
    8.2046   -9.2324    0.0000 C   0  0
    9.1058   -8.0333    0.0000 C   0  0
    8.5180   -6.6533    0.0000 C   0  0
    7.0289   -6.4723    0.0000 O   0  0
    9.4173   -5.4517    0.0000 C   0  0
    8.8275   -4.0725    0.0000 O   0  0
   10.5949   -8.2142    0.0000 O   0  0
    8.7924  -10.6124    0.0000 O   0  0
    5.8163  -10.2531    0.0000 O   0  0
    6.4065  -11.6330    0.0000 C   0  0
    5.5095  -12.8353    0.0000 C   0  0
    6.1022  -14.2132    0.0000 C   0  0
    7.5918  -14.3890    0.0000 C   0  0
    8.4889  -13.1868    0.0000 C   0  0
    7.8962  -11.8088    0.0000 O   0  0
    9.9797  -13.3595    0.0000 C   0  0
   10.8750  -12.1560    0.0000 O   0  0
    8.1845  -15.7669    0.0000 O   0  0
    5.2051  -15.4155    0.0000 O   0  0
    4.0187  -12.6626    0.0000 O   0  0
    3.1229  -13.8668    0.0000 C   0  0
    1.6326  -13.6963    0.0000 C   0  0
    0.7398  -14.9017    0.0000 C   0  0
    1.3372  -16.2776    0.0000 C   0  0
    2.8275  -16.4481    0.0000 C   0  0
    3.7203  -15.2427    0.0000 O   0  0
    0.4444  -17.4829    0.0000 O   0  0
   -0.7505  -14.7311    0.0000 O   0  0
    1.0351  -12.3205    0.0000 O   0  0
    3.7912   -2.1457    0.0000 C   0  0
   -0.6740   -1.5874    0.0000 C   0  0
    3.5305    1.8144    0.0000 O   0  0
    1.6950   -0.7193    0.0000 C   0  0
    2.2117    3.7368    0.0000 O   0  0
    2.6895    5.1595    0.0000 C   0  0
    1.6991    6.2861    0.0000 C   0  0
    2.1795    7.7071    0.0000 C   0  0
    3.6503    8.0016    0.0000 C   0  0
    4.6407    6.8751    0.0000 C   0  0
    4.1604    5.4541    0.0000 O   0  0
    6.1130    7.1667    0.0000 C   0  0
    7.1024    6.0382    0.0000 O   0  0
    8.5746    6.3298    0.0000 C   0  0
    9.5651    5.2033    0.0000 C   0  0
   11.0359    5.4977    0.0000 C   0  0
   11.5163    6.9187    0.0000 C   0  0
   10.5259    8.0453    0.0000 C   0  0
    9.0551    7.7508    0.0000 O   0  0
   11.0036    9.4680    0.0000 C   0  0
   10.0116   10.5932    0.0000 O   0  0
   12.9871    7.2132    0.0000 O   0  0
   12.0263    4.3712    0.0000 O   0  0
    9.0847    3.7823    0.0000 O   0  0
    4.1307    9.4226    0.0000 O   0  0
    1.1891    8.8336    0.0000 O   0  0
    0.2283    5.9917    0.0000 O   0  0
   -0.7636    7.1155    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 24 25  1  0
 24 26  1  0
 23 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 28  1  0
 32 34  1  0
 34 35  1  0
 31 36  1  0
 30 37  1  0
 29 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 39  1  0
 43 45  1  0
 45 46  1  0
 42 47  1  0
 41 48  1  0
 40 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 50  1  0
 53 56  1  0
 52 57  1  0
 51 58  1  0
 20 59  1  0
 16 60  1  0
 13 61  1  0
 11 62  1  0
  6 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 64  1  0
 68 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 72  1  0
 76 78  1  0
 78 79  1  0
 75 80  1  0
 74 81  1  0
 73 82  1  0
 67 83  1  0
 66 84  1  0
 65 85  1  0
  2 86  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24250

> <plate>
PLATE 011

> <well>
A3

> <supplier_cmpd_name>
Ginsenoside Rb3

> <ctcr_id>
12914

> <supplier_cmpd_id>
T3918

> <smiles>
CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(CO7)O)O)O)C)C)O)C)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C

> <pd_targets>
{PRKAA2,PRKAB1,PRKAG1,SLCO1B3}

> <pathway_gtopdb>
{Enzyme,Transporter,Kinase,"Electrochemical transporter","Protein Kinase","SLC superfamily of solute carriers","CAMK protein kinase group","SLC21/SLCO family of organic anion transporting polypeptides
","CAMK protein kinase CAMK1 family","CAMK protein kinase AMPK subfamily"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLCO family of organic anion transporting polypeptides"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of steroids","Bile acid and bile salt metabolism","Recycling of bile acids and salts"}

> <broad_targets>
{}

> <broad_moa>
{"calcium channel modulator"}

> <synonyms>
{"Notoginsenoside Fa",88100-04-3,88100043,HY-N2530,HYN2530,AKOS030530157,CS-0022801,CS0022801,FT-0775885,FT0775885,T3S1589,T3919,T3918,"Ginsenoside Rb2","Ginsenoside Rb3"}

> <pdid>
PD162530

> <targets>
{Others,Endogenous Metabolite,GPR120,Influenza Virus}

> <classes>
{Neuroscience,Anti-infection,GPCR/G Protein,Metabolic Enzyme/Protease}

> <pubchem_cids>
{75054973}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 31 34  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.5981   -3.0008    0.0000 C   0  0  1  0  0  0
   -3.8959   -3.7529    0.0000 C   0  0  2  0  0  0
   -5.1962   -3.0051    0.0000 O   0  0
   -3.8935   -5.2529    0.0000 C   0  0  1  0  0  0
   -5.1914   -6.0050    0.0000 O   0  0
   -2.5933   -6.0009    0.0000 C   0  0  2  0  0  0
   -2.5909   -7.5009    0.0000 O   0  0
   -1.2954   -5.2488    0.0000 C   0  0  2  0  0  0
   -1.2978   -3.7488    0.0000 O   0  0
    0.0040   -5.9998    0.0000 C   0  0
    0.0042   -7.4998    0.0000 O   0  0
   -5.1961   -1.5000    0.0000 O   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    5.1945    3.0046    0.0000 C   0  0
    3.8943    3.7525    0.0000 C   0  0
    2.5964    3.0004    0.0000 C   0  0
    6.4923    3.7567    0.0000 O   0  0
    6.4971    0.7567    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11  1  1  0
 12  9  1  6
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 12  1  0
 19 21  1  6
 21 22  1  0
  8 23  1  0
  2 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 27 30  1  0
 26 31  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24251

> <plate>
PLATE 011

> <well>
A4

> <supplier_cmpd_name>
Pueraria glycoside

> <ctcr_id>
13732

> <supplier_cmpd_id>
T3778

> <smiles>
c1c(c(=O)c2ccc(c(c2o1)[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O1)CO)O)c1cc(c(cc1)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{3'-Hydroxypuerarin,3'Hydroxypuerarin,"Pueraria glycoside","3'-hydroxy Puerarin","3'hydroxy Puerarin",117060-54-5,117060545,UNII-M7KVR1LSN0,UNIIM7KVR1LSN0,M7KVR1LSN0,"Puerariaglycoside 1",SCHEMBL23996
17,DTXSID20151700,HY-N1980,HYN1980,MFCD20133902,s3260,ZB1874,ZINC38175116,CS-0018300,CS0018300,Y0016,Q-100080,Q100080,T3778}

> <pdid>
PD065256

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5748205}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 73 82  0  0  1  0            999 V2000
   -3.2895    1.0261    0.0000 C   0  0  1  0  0  0
   -4.7657    1.2923    0.0000 C   0  0  1  0  0  0
   -5.7344    0.1471    0.0000 C   0  0  1  0  0  0
   -5.2269   -1.2645    0.0000 C   0  0  2  0  0  0
   -3.7508   -1.5307    0.0000 C   0  0  1  0  0  0
   -2.7821   -0.3855    0.0000 O   0  0
   -3.2433   -2.9423    0.0000 C   0  0
   -6.1956   -2.4097    0.0000 O   0  0
   -7.2106    0.4133    0.0000 O   0  0
   -5.2733    2.7039    0.0000 O   0  0
   -2.3226    2.1740    0.0000 O   0  0
   -0.8449    1.9115    0.0000 C   0  0  1  0  0  0
    0.1231    3.0574    0.0000 C   0  0  1  0  0  0
    1.5995    2.7919    0.0000 O   0  0
    2.1078    1.3807    0.0000 C   0  0
    1.1397    0.2348    0.0000 C   0  0  1  0  0  0
   -0.3366    0.5003    0.0000 C   0  0  2  0  0  0
   -1.3028   -0.6482    0.0000 O   0  0
   -0.7922   -2.0595    0.0000 C   0  0  1  0  0  0
    0.5038   -2.8147    0.0000 C   0  0  1  0  0  0
    0.4979   -4.3147    0.0000 C   0  0  2  0  0  0
   -0.8041   -5.0596    0.0000 C   0  0  1  0  0  0
   -2.1002   -4.3044    0.0000 C   0  0  2  0  0  0
   -2.0942   -2.8044    0.0000 O   0  0
   -3.4014   -5.0524    0.0000 C   0  0
   -4.6995   -4.3007    0.0000 O   0  0
   -0.8101   -6.5596    0.0000 O   0  0
    1.7939   -5.0699    0.0000 O   0  0
    1.8050   -2.0668    0.0000 O   0  0
    3.1038   -2.8190    0.0000 C   0  0  1  0  0  0
    4.4054   -2.0734    0.0000 C   0  0  1  0  0  0
    5.7019   -2.8277    0.0000 C   0  0  2  0  0  0
    5.6969   -4.3277    0.0000 C   0  0  1  0  0  0
    4.3954   -5.0734    0.0000 C   0  0
    3.0989   -4.3190    0.0000 O   0  0
    6.9934   -5.0821    0.0000 O   0  0
    7.0035   -2.0821    0.0000 O   0  0
    4.4105   -0.5734    0.0000 O   0  0
    1.6480   -1.1764    0.0000 O   0  0
   -0.3882    4.4684    0.0000 O   0  0
   -1.8673    4.7322    0.0000 C   0  0  2  0  0  0
   -2.3351    5.9941    0.0000 C   0  0
   -3.6525    6.2304    0.0000 C   0  0  2  0  0  0
   -4.1269    7.4978    0.0000 C   0  0
   -5.4377    7.7286    0.0000 C   0  0
   -6.2939    6.7085    0.0000 C   0  0  1  0  0  0
   -7.6408    6.9361    0.0000 C   0  0  2  0  0  0
   -9.1763    8.2805    0.0000 C   0  0
   -9.9830    7.3192    0.0000 C   0  0  2  0  0  0
  -11.3787    7.6880    0.0000 O   0  0
  -12.3190    6.6605    0.0000 C   0  0  2  0  0  0
  -11.9081    5.3573    0.0000 C   0  0
  -10.5899    5.0423    0.0000 C   0  0  2  0  0  0
   -9.6603    6.1234    0.0000 C   0  0  2  0  0  0
   -8.5134    5.8964    0.0000 C   0  0
   -8.0445    4.6224    0.0000 C   0  0
   -6.7282    4.3982    0.0000 C   0  0
   -5.8556    5.4379    0.0000 C   0  0  2  0  0  0
   -4.5086    5.2103    0.0000 C   0  0  1  0  0  0
   -4.0638    3.9342    0.0000 C   0  0
   -2.7234    3.7121    0.0000 C   0  0
   -5.4766    4.0644    0.0000 C   0  0
   -9.1166    4.7605    0.0000 C   0  0
  -11.6185    3.9505    0.0000 O   0  0
  -13.7865    6.9806    0.0000 C   0  0
  -14.2437    8.4101    0.0000 C   0  0
  -15.7093    8.7296    0.0000 C   0  0
  -13.2346    9.5199    0.0000 C   0  0
   -9.8945   10.4658    0.0000 O   0  0
   -7.5861    8.5285    0.0000 C   0  0
   -6.8118    8.1162    0.0000 C   0  0
   -2.8839    7.3901    0.0000 C   0  0
   -0.8641    5.7007    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  1
  4  8  1  6
  3  9  1  1
  2 10  1  1
  1 11  1  6
 12 11  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 17 18  1  6
 19 18  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 23 25  1  1
 25 26  1  0
 22 27  1  6
 21 28  1  1
 20 29  1  6
 30 29  1  1
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 30  1  0
 33 36  1  6
 32 37  1  1
 31 38  1  6
 16 39  1  6
 13 40  1  6
 41 40  1  1
 41 42  1  0
 42 43  1  0
 43 44  1  1
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  1
 49 48  1  1
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 49  1  0
 54 55  1  1
 55 47  1  0
 55 56  1  0
 56 57  1  0
 58 57  1  1
 58 46  1  0
 58 59  1  0
 59 43  1  0
 59 60  1  0
 60 61  1  0
 61 41  1  0
 59 62  1  1
 53 63  1  6
 53 64  1  0
 51 65  1  6
 65 66  2  3
 66 67  1  0
 66 68  1  0
 49 69  1  0
 69 70  1  0
 70 47  1  0
 46 71  1  1
 42 72  1  0
 42 73  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24252

> <plate>
PLATE 011

> <well>
A5

> <supplier_cmpd_name>
Jujuboside B

> <ctcr_id>
13733

> <supplier_cmpd_id>
T3781

> <smiles>
[C@@H]1([C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O[C@H]1[C@@H](OC[C@@H]([C@@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O[C@@H]1C([C@@H]2CC[C@]3([C@]45C[C@@]6(O[C
@H](C[C@]([C@@H]6C4CC[C@@H]3[C@]2(CC1)C)(C)O)C=C(C)C)OC5)C)(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Jujuboside B",T3781}

> <pdid>
PD065250

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{132399079}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 58 65  0  0  1  0            999 V2000
   -7.0152    0.5710    0.0000 C   0  0
   -5.7207    1.3288    0.0000 O   0  0
   -8.3185    1.3135    0.0000 C   0  0
   -7.0071   -0.9298    0.0000 O   0  0
   -8.3023   -1.6881    0.0000 C   0  0  1  0  0  0
   -8.2964   -3.1881    0.0000 C   0  0  1  0  0  0
   -9.5925   -3.9431    0.0000 O   0  0
  -10.8945   -3.1983    0.0000 C   0  0
  -10.9004   -1.6983    0.0000 C   0  0  2  0  0  0
   -9.6043   -0.9432    0.0000 C   0  0  2  0  0  0
   -9.6102    0.5568    0.0000 O   0  0
  -12.2024   -0.9534    0.0000 O   0  0
   -6.9921   -3.9307    0.0000 O   0  0
   -5.6963   -3.1734    0.0000 C   0  0  1  0  0  0
   -5.6963   -1.6754    0.0000 C   0  0
   -4.4151   -0.9264    0.0000 C   0  0
   -3.1340   -1.6754    0.0000 C   0  0  2  0  0  0
   -1.8528   -0.8870    0.0000 C   0  0
   -1.8331    0.5322    0.0000 C   0  0
   -0.5322    1.2812    0.0000 C   0  0
    0.7096    0.5322    0.0000 C   0  0  1  0  0  0
    0.7096   -0.9264    0.0000 C   0  0  2  0  0  0
   -0.5322   -1.6754    0.0000 C   0  0  2  0  0  0
   -0.5322   -3.1734    0.0000 C   0  0
   -1.8331   -3.9027    0.0000 C   0  0  1  0  0  0
   -3.1340   -3.1734    0.0000 C   0  0  1  0  0  0
   -4.4151   -3.9027    0.0000 C   0  0
   -3.0984   -4.6211    0.0000 C   0  0
   -5.7318   -4.6213    0.0000 C   0  0
   -1.8300   -5.4039    0.0000 O   0  0
   -0.5292   -6.1525    0.0000 C   0  0  1  0  0  0
   -0.5239   -7.6525    0.0000 C   0  0  1  0  0  0
    0.7777   -8.3980    0.0000 C   0  0  2  0  0  0
    2.0742   -7.6435    0.0000 C   0  0  1  0  0  0
    2.0690   -6.1435    0.0000 C   0  0  2  0  0  0
    0.7674   -5.3980    0.0000 O   0  0
    3.3677   -5.3913    0.0000 C   0  0
    4.6683   -6.1386    0.0000 O   0  0
    3.3758   -8.3890    0.0000 O   0  0
    0.7829   -9.8980    0.0000 O   0  0
   -1.8203   -8.4070    0.0000 O   0  0
    2.1287   -1.3994    0.0000 C   0  0
    3.0157    0.0000    0.0000 C   0  0  1  0  0  0
    2.1287    1.0052    0.0000 C   0  0  2  0  0  0
    2.5554    2.4435    0.0000 C   0  0  2  0  0  0
    3.6345    1.4548    0.0000 O   0  0
    4.9133    2.2389    0.0000 C   0  0  1  0  0  0
    4.5627    3.6973    0.0000 C   0  0
    3.0673    3.8146    0.0000 C   0  0
    6.2976    1.6659    0.0000 C   0  0
    7.4871    2.5798    0.0000 C   0  0
    7.6839    1.0929    0.0000 C   0  0
    6.4948    0.1789    0.0000 O   0  0
    1.5218    3.5305    0.0000 C   0  0
    4.5110    0.1184    0.0000 O   0  0
    0.8750   -2.4172    0.0000 C   0  0
    0.8750    2.0230    0.0000 C   0  0
   -3.1340    0.0394    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  1  6
  9 12  1  1
  6 13  1  6
 14 13  1  1
 14 15  1  0
 15 16  1  0
 17 16  1  6
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 23 24  1  6
 24 25  1  0
 25 26  1  0
 26 17  1  0
 26 27  1  1
 27 14  1  0
 27 28  1  0
 27 29  1  0
 25 30  1  6
 31 30  1  6
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 31  1  0
 35 37  1  6
 37 38  1  0
 34 39  1  1
 33 40  1  6
 32 41  1  1
 22 42  1  0
 42 43  1  0
 44 43  1  1
 44 21  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 45  1  0
 47 50  1  1
 50 51  1  0
 50 52  1  0
 50 53  1  0
 45 54  1  6
 43 55  1  1
 22 56  1  6
 21 57  1  1
 18 58  1  0
 58 17  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24253

> <plate>
PLATE 011

> <well>
A6

> <supplier_cmpd_name>
Astragaloside II

> <ctcr_id>
11913

> <supplier_cmpd_id>
T3924

> <smiles>
C(=O)(C)O[C@H]1[C@@H](OC[C@H]([C@@H]1O)O)O[C@H]1CC[C@]23C4(CC[C@]5([C@]([C@@H]4C[C@@H]([C@H]2C1(C)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)(C[C@@H]([C@@H]5[C@@]1(O[C@@H](CC1)C(C)(C)O)C)O)C)C)C3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{T3924,"Astragaloside II"}

> <pdid>
PD063539

> <targets>
{Smad1,Smad5,Smad8}

> <classes>
{"Stem Cells"}

> <pubchem_cids>
{132399082}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 76 84  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -5.2500    0.0000 C   0  0  2  0  0  0
   -2.5981   -6.0000    0.0000 C   0  0
   -2.5980   -7.5000    0.0000 C   0  0
   -1.2990   -8.2500    0.0000 C   0  0  1  0  0  0
   -1.2990   -9.7500    0.0000 C   0  0  2  0  0  0
    0.0001  -10.5000    0.0000 C   0  0  2  0  0  0
    1.2991   -9.7500    0.0000 C   0  0  2  0  0  0
    1.2991   -8.2500    0.0000 C   0  0
    0.0000   -7.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -6.0000    0.0000 C   0  0  1  0  0  0
    1.2991   -5.2500    0.0000 C   0  0
    1.2991   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    1.2991   -6.7500    0.0000 C   0  0
    2.5982  -10.5000    0.0000 O   0  0
   -0.0030  -12.0008    0.0000 O   0  0
   -1.3038  -12.7494    0.0000 C   0  0  1  0  0  0
   -1.3091  -14.2494    0.0000 C   0  0  1  0  0  0
   -2.6107  -14.9950    0.0000 C   0  0  2  0  0  0
   -3.9071  -14.2405    0.0000 C   0  0  1  0  0  0
   -3.9020  -12.7405    0.0000 C   0  0  2  0  0  0
   -2.6003  -11.9950    0.0000 O   0  0
   -5.2007  -11.9883    0.0000 C   0  0
   -6.5012  -12.7356    0.0000 O   0  0
   -5.2087  -14.9860    0.0000 O   0  0
   -2.6158  -16.4949    0.0000 O   0  0
   -0.0126  -15.0039    0.0000 O   0  0
   -1.2622  -11.2496    0.0000 C   0  0
   -2.5625   -8.9785    0.0000 C   0  0
   -3.8971   -9.6631    0.0000 O   0  0
   -2.5981   -4.5000    0.0000 C   0  0
    0.0000   -4.5000    0.0000 C   0  0
   -1.2990   -2.2508    0.0000 C   0  0
    0.0002   -3.0004    0.0000 O   0  0
   -2.5983   -3.0021    0.0000 O   0  0
   -3.8990   -2.2533    0.0000 C   0  0  1  0  0  0
   -5.1987   -3.0023    0.0000 C   0  0  1  0  0  0
   -6.4972   -2.2513    0.0000 C   0  0  2  0  0  0
   -6.4960   -0.7513    0.0000 C   0  0  1  0  0  0
   -5.1964   -0.0023    0.0000 C   0  0  2  0  0  0
   -3.8979   -0.7532    0.0000 O   0  0
   -5.1983    1.4986    0.0000 C   0  0
   -6.4979    2.2477    0.0000 O   0  0
   -7.7945   -0.0003    0.0000 O   0  0
   -7.7968   -3.0003    0.0000 O   0  0
   -5.1968   -4.5031    0.0000 O   0  0
   -6.4951   -5.2560    0.0000 C   0  0  1  0  0  0
   -6.4954   -6.7560    0.0000 C   0  0  1  0  0  0
   -7.7946   -7.5058    0.0000 C   0  0  1  0  0  0
   -9.0935   -6.7556    0.0000 C   0  0  2  0  0  0
   -9.0933   -5.2556    0.0000 C   0  0  1  0  0  0
   -7.7942   -4.5058    0.0000 O   0  0
  -10.3922   -4.5054    0.0000 C   0  0
  -10.3918   -7.5085    0.0000 O   0  0
  -10.3899   -9.0093    0.0000 C   0  0  1  0  0  0
  -11.6865   -9.7637    0.0000 C   0  0  1  0  0  0
  -11.6815  -11.2637    0.0000 C   0  0  2  0  0  0
  -10.3800  -12.0094    0.0000 C   0  0  1  0  0  0
   -9.0834  -11.2551    0.0000 C   0  0
   -9.0884   -9.7551    0.0000 O   0  0
  -10.3750  -13.5094    0.0000 O   0  0
  -12.9780  -12.0180    0.0000 O   0  0
  -12.9880   -9.0181    0.0000 O   0  0
   -7.7948   -9.0058    0.0000 O   0  0
   -5.1965   -7.5062    0.0000 O   0  0
    2.5800   -0.0304    0.0000 C   0  0
    1.2638    2.2496    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 17 18  1  0
 18  9  1  0
 18 19  1  6
 19 20  1  0
 20 21  2  3
 21  8  1  0
 21 22  1  0
 22  1  1  1
 22  5  1  0
 17 23  1  6
 15 24  1  6
 14 25  1  6
 26 25  1  1
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
 30 32  1  1
 32 33  1  0
 29 34  1  6
 28 35  1  1
 27 36  1  6
 13 37  1  6
 13 38  1  0
 38 39  1  0
  9 40  1  6
  8 41  1  1
  5 42  1  6
 42 43  2  0
 42 44  1  0
 45 44  1  1
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 45  1  0
 49 51  1  1
 51 52  1  0
 48 53  1  6
 47 54  1  1
 46 55  1  6
 56 55  1  1
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 56  1  0
 60 62  1  6
 59 63  1  1
 64 63  1  6
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 64  1  0
 67 70  1  1
 66 71  1  6
 65 72  1  1
 58 73  1  6
 57 74  1  6
  2 75  1  0
  2 76  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24254

> <plate>
PLATE 011

> <well>
A7

> <supplier_cmpd_name>
Polygalasaponin F

> <ctcr_id>
11880

> <supplier_cmpd_id>
T3826

> <smiles>
C1C(CC[C@@]2(CC[C@]3([C@@]4(CC[C@H]5[C@]([C@H]([C@H](C[C@@]5([C@H]4CC=C3[C@H]12)C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)(C)CO)C)C)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]
([C@@H]([C@H]([C@@H](O1)C)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Polygalasaponin F",882664-74-6,882664746,Polygalasaponin-F,PolygalasaponinF,HY-N0392,HYN0392,C53H86O23,MFCD13186871,CS-0008928,CS0008928,N2147,Y0163,T3826}

> <pdid>
PD065199

> <targets>
{NF-¦ÊB}

> <classes>
{NF-¦ªb}

> <pubchem_cids>
{11629473}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 18 20  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.6316   -5.2071    0.0000 C   0  0
   -0.6398   -6.3325    0.0000 C   0  0
   -3.1243   -5.3544    0.0000 C   0  0
   -3.8826   -6.6486    0.0000 O   0  0
   -3.7257   -3.9802    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.9630   -2.3780    0.0000 O   0  0
   -2.5981    0.0000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  6
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15  9  1  0
 15 16  1  0
 16  6  1  0
 15 17  1  6
  6 18  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24255

> <plate>
PLATE 011

> <well>
A8

> <supplier_cmpd_name>
Atractylenolide III

> <ctcr_id>
11965

> <supplier_cmpd_id>
T3902

> <smiles>
C=C1CCC[C@]2([C@H]1CC1=C(C)C(=O)O[C@]1(C2)O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Atractylenolide III",73030-71-4,73030714,Codonolactone,8beta-Hydroxyasterolide,8betaHydroxyasterolide,8-Hydroxyasterolide,8Hydroxyasterolide,CHEMBL486961,CHEBI:69958,AtractylenolideIII,MFCD00238543,
"8,12-EPOXYEUDESMA-4(14),7(11)-DIEN-8-OL-12-ONE","8,12EPOXYEUDESMA4(14),7(11)DIEN8OL12ONE",Atractylenolide-III,"HSDB 8108",Atr,T3902}

> <pdid>
PD052467

> <targets>
{"Apoptosis inducer"}

> <classes>
{Apoptosis}

> <pubchem_cids>
{155948}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 54 60  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0  1  0  0  0
   -5.1961   -1.5000    0.0000 C   0  0  1  0  0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -7.7942   -1.5000    0.0000 C   0  0
   -7.7942   -3.0000    0.0000 C   0  0  2  0  0  0
   -6.4952   -3.7500    0.0000 C   0  0  2  0  0  0
   -6.4952   -5.2500    0.0000 C   0  0
   -7.7942   -6.0000    0.0000 C   0  0
   -9.0932   -5.2501    0.0000 C   0  0  1  0  0  0
   -9.0933   -3.7501    0.0000 C   0  0
   -9.0579   -2.2505    0.0000 C   0  0
  -10.3743   -4.5304    0.0000 C   0  0
  -10.3915   -6.0031    0.0000 O   0  0
  -10.3893   -7.5040    0.0000 C   0  0  1  0  0  0
  -11.6857   -8.2586    0.0000 C   0  0  1  0  0  0
  -11.6805   -9.7586    0.0000 C   0  0  2  0  0  0
  -10.3789  -10.5040    0.0000 C   0  0  2  0  0  0
   -9.0825   -9.7496    0.0000 C   0  0
   -9.0877   -8.2496    0.0000 O   0  0
  -10.3737  -12.0040    0.0000 O   0  0
  -12.9770  -10.5131    0.0000 O   0  0
  -12.9874   -7.5131    0.0000 O   0  0
   -5.1961   -4.5000    0.0000 C   0  0
   -5.1962    0.0000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    1.3164   -2.2191    0.0000 C   0  0
   -1.3163   -2.2193    0.0000 O   0  0
   -3.8971   -2.2500    0.0000 C   0  0
   -2.5988   -0.0004    0.0000 C   0  0
   -2.5983   -1.5004    0.0000 O   0  0
   -3.8990    0.7492    0.0000 O   0  0
   -3.9009    2.2500    0.0000 C   0  0  1  0  0  0
   -5.1994    3.0011    0.0000 C   0  0  1  0  0  0
   -5.1982    4.5011    0.0000 C   0  0  2  0  0  0
   -3.8986    5.2501    0.0000 C   0  0  1  0  0  0
   -2.6002    4.4991    0.0000 C   0  0  2  0  0  0
   -2.6013    2.9991    0.0000 O   0  0
   -1.3014    5.2512    0.0000 C   0  0
   -0.0009    4.5037    0.0000 O   0  0
   -3.8975    6.7501    0.0000 O   0  0
   -6.4967    5.2521    0.0000 O   0  0
   -6.4990    2.2521    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 12 11  1  6
 12 13  1  0
 13  8  1  0
 13 14  1  0
 14 15  1  0
 16 15  1  6
 16 17  1  0
 17 12  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 21 22  1  0
 21 23  1  0
 20 24  1  6
 25 24  1  6
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 25  1  0
 28 31  1  6
 27 32  1  6
 26 33  1  1
 17 34  1  6
 13 35  1  6
 36  9  1  1
 36  5  1  0
 36 37  1  0
 37  2  1  0
 37 38  1  6
 37 39  1  0
  8 40  1  1
  5 41  1  6
 41 42  2  0
 41 43  1  0
 44 43  1  1
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 44  1  0
 48 50  1  1
 50 51  1  0
 47 52  1  6
 46 53  1  1
 45 54  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24256

> <plate>
PLATE 011

> <well>
A9

> <supplier_cmpd_name>
Zigu-glucoside I

> <ctcr_id>
13353

> <supplier_cmpd_id>
T3798

> <smiles>
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]3[C@@]4(CC[C@@H](C3(C)C)O[C@H]3[C@@H]([C@H]([C@H](CO3)O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{IGUGLUCOSIDE,"Ziyuglycoside I",35286-58-9,35286589,"Kudinoside H","Gouguside 7","Ziyu-glycoside I",ZiyuglycosideI,Ziyuglycoside-I,"3-O-alpha-L-Arabinopyranosylpomolic acid beta-D-glucopyranosyl ester
","3OalphaLArabinopyranosylpomolic acid betaDglucopyranosyl ester",CHEMBL4060751,s9160,AKOS032948462,ZINC252587188,CCG-270452,CCG270452,W,T3798,"Zigu-glucoside I"}

> <pdid>
PD065241

> <targets>
{Others,Apoptosis,MDM-2/p53}

> <classes>
{Others,Apoptosis}

> <pubchem_cids>
{71609288}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6061    6.0003    0.0000 C   0  0
   -2.6061    7.5003    0.0000 C   0  0
   -1.3071    8.2503    0.0000 C   0  0
   -0.0080    7.5003    0.0000 C   0  0
   -0.0080    6.0003    0.0000 C   0  0
   -1.3071    9.7503    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  5 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24257

> <plate>
PLATE 011

> <well>
A10

> <supplier_cmpd_name>
Pinostilbene

> <ctcr_id>
13255

> <supplier_cmpd_id>
T3755

> <smiles>
COc1cc(cc(c1)O)/C=C/c1ccc(cc1)O

> <pd_targets>
{CYP1B1,CYP1A1}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450","Cytochrome P450 family 1","Cytochrome P450 family 1B","Cytochrome P450 family 1A","Cytochrome P450 1B1","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP1 family"}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Cytochrome P450 - arranged by substrate type","Endogenous sterols",Xenobiotics}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"3-methoxy-4',5-dihydroxy-trans-stilbene","3methoxy4',5dihydroxytransstilbene","Pinostilbene hydrate",3-((E)-2-(4-hydroxyphenyl)ethenyl)-5-methoxyphenol,3((E)2(4hydroxyphenyl)ethenyl)5methoxyphenol,C
HEBI:63672,"resveratrol monomethyl ether",CHEMBL498917,(e)-3-(4-hydroxystyryl)-5-methoxyphenol,(e)3(4hydroxystyryl)5methoxyphenol,3,4'-Dihydroxy-5-methoxy-tran,4'Dihydroxy5methoxytran,T3755,Pinostilbe
ne}

> <pdid>
PD019487

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5473050}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 20 22  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.6012    3.0008    0.0000 O   0  0
   -3.9013    3.7490    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.6012   -3.0004    0.0000 C   0  0
    3.9014   -3.7484    0.0000 C   0  0
    5.1993   -2.9963    0.0000 C   0  0
    5.1969   -1.4963    0.0000 C   0  0
    3.8967   -0.7484    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  1  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  5  1  0
 11 12  1  0
 12 13  1  0
  9 14  1  0
  1 15  1  1
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24258

> <plate>
PLATE 011

> <well>
A11

> <supplier_cmpd_name>
Alpinetin

> <ctcr_id>
12706

> <supplier_cmpd_id>
T3867

> <smiles>
[C@H]1(CC(=O)c2c(O1)cc(cc2OC)O)c1ccccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Alpinetin,36052-37-6,36052376,(S)-7-Hydroxy-5-methoxy-2-phenylchroman-4-one,(S)7Hydroxy5methoxy2phenylchroman4one,(-)-alpinetin,()alpinetin,(S)-7-Hydroxy-5-methoxyflavanone,(S)7Hydroxy5methoxyflavano
ne,"4H-1-Benzopyran-4-one, 2,3-dihydro-7-hydroxy-5-methoxy-2-phenyl-, (2S)-","4H1Benzopyran4one, 2,3dihydro7hydroxy5methoxy2phenyl, (2S)",5-O-Methylpinocembrin,5OMethylpinocembrin,(2S)-7-hydroxy-5-met
hoxy-2-phenyl-,(2S)7hydroxy5methoxy2phenyl,T3867}

> <pdid>
PD065184

> <targets>
{Bcl-2}

> <classes>
{Apoptosis}

> <pubchem_cids>
{154279}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -5.1984    1.4977    0.0000 O   0  0
   -6.4964    0.7459    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    5.1945    3.0046    0.0000 C   0  0
    3.8943    3.7525    0.0000 C   0  0
    2.5964    3.0004    0.0000 C   0  0
    6.4923    3.7567    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11  1  1  0
  8 12  1  0
  7 13  1  0
 13 14  1  0
  6 15  1  0
  2 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24259

> <plate>
PLATE 011

> <well>
B2

> <supplier_cmpd_name>
Tectorigenin

> <ctcr_id>
11966

> <supplier_cmpd_id>
T3488

> <smiles>
c1c(c(=O)c2c(c(c(cc2o1)O)OC)O)c1ccc(cc1)O

> <pd_targets>
{EGFR}

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

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

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR downstream signalling","G alpha (q) signalling events","Gastrin-CREB signalling pathway via PKC and MAPK","EGFR Transactivation by Gastrin"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Tectorigenin,548-77-6,548776,"5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one","5,7dihydroxy3(4hydroxyphenyl)6methoxy4Hchromen4one","4',5,7-Trihydroxy-6-methoxyisoflavone","4',5,7Trihydr
oxy6methoxyisoflavone",UNII-855130H9CO,UNII855130H9CO,"4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxy-","4H1Benzopyran4one, 5,7dihydroxy3(4hydroxyphenyl)6methoxy",5,7,4'-Trihydroxy
-6-methoxyiso,4'Trihydroxy6methoxyiso,T3488}

> <pdid>
PD065304

> <targets>
{"Apoptosis inducer"}

> <classes>
{Apoptosis}

> <pubchem_cids>
{5281811}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 67 74  0  0  1  0            999 V2000
    5.2007   -1.4909    0.0000 O   0  0
    6.4972   -0.7364    0.0000 C   0  0  1  0  0  0
    6.4920    0.7636    0.0000 C   0  0  2  0  0  0
    5.1903    1.5091    0.0000 C   0  0  1  0  0  0
    3.8939    0.7546    0.0000 C   0  0  2  0  0  0
    3.8990   -0.7455    0.0000 C   0  0  2  0  0  0
    2.6003   -1.4977    0.0000 O   0  0
    2.6015   -2.9986    0.0000 C   0  0  1  0  0  0
    3.9027   -3.7449    0.0000 C   0  0
    3.9070   -5.2449    0.0000 C   0  0
    2.6101   -5.9986    0.0000 C   0  0  1  0  0  0
    1.3089   -5.2523    0.0000 C   0  0  2  0  0  0
    1.3046   -3.7523    0.0000 C   0  0
    0.0259   -4.5364    0.0000 C   0  0
    1.3356   -2.2526    0.0000 C   0  0
    0.0120   -6.0060    0.0000 C   0  0
    0.0163   -7.5060    0.0000 C   0  0
    1.3175   -8.2523    0.0000 C   0  0  1  0  0  0
    1.3217   -9.7523    0.0000 C   0  0  2  0  0  0
    0.0248  -10.5060    0.0000 C   0  0
    0.0291  -12.0060    0.0000 C   0  0
    1.3303  -12.7522    0.0000 C   0  0  1  0  0  0
    1.3346  -14.2522    0.0000 C   0  0
    2.6357  -14.9985    0.0000 C   0  0
    3.9326  -14.2448    0.0000 C   0  0
    3.9283  -12.7448    0.0000 C   0  0
    2.6272  -11.9985    0.0000 C   0  0  1  0  0  0
    2.6229  -10.4985    0.0000 C   0  0
    3.9198   -9.7449    0.0000 C   0  0
    3.9155   -8.2449    0.0000 C   0  0
    2.6144   -7.4986    0.0000 C   0  0  2  0  0  0
    3.9015  -15.7445    0.0000 C   0  0
    4.7852  -13.7222    0.0000 C   0  0
    2.8090  -13.0086    0.0000 C   0  0
    3.1534  -13.9475    0.0000 O   0  0
    3.7712  -11.8568    0.0000 O   0  0
    5.2500  -12.1132    0.0000 C   0  0  2  0  0  0
    5.7642  -13.5224    0.0000 O   0  0
    7.2417  -13.7816    0.0000 C   0  0  1  0  0  0
    8.2049  -12.6318    0.0000 C   0  0  2  0  0  0
    7.6907  -11.2226    0.0000 C   0  0  1  0  0  0
    6.2133  -10.9634    0.0000 C   0  0  1  0  0  0
    5.6991   -9.5543    0.0000 O   0  0
    8.6539  -10.0728    0.0000 O   0  0
    9.6823  -12.8910    0.0000 O   0  0
    7.7532  -15.1926    0.0000 C   0  0
    6.7884  -16.3411    0.0000 O   0  0
    0.4543   -9.2547    0.0000 C   0  0
    0.4529   -8.7547    0.0000 C   0  0
    3.9112   -6.7449    0.0000 C   0  0
    2.5931    1.5032    0.0000 O   0  0
    2.5901    3.0040    0.0000 C   0  0  2  0  0  0
    3.8892    3.7541    0.0000 O   0  0
    3.8892    5.2541    0.0000 C   0  0  1  0  0  0
    2.5902    6.0041    0.0000 C   0  0  2  0  0  0
    1.2912    5.2542    0.0000 C   0  0  1  0  0  0
    1.2911    3.7542    0.0000 C   0  0  1  0  0  0
   -0.0080    3.0043    0.0000 O   0  0
   -0.0078    6.0042    0.0000 O   0  0
    2.5903    7.5041    0.0000 O   0  0
    5.1906    6.0018    0.0000 C   0  0
    6.4885    5.2499    0.0000 O   0  0
    5.1852    3.0091    0.0000 O   0  0
    7.7884    1.5181    0.0000 O   0  0
    7.8010   -1.4797    0.0000 C   0  0
    9.0964   -0.7233    0.0000 O   0  0
    7.8088   -2.9796    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  1
  8  7  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 13 14  1  0
 13 15  1  0
 12 16  1  1
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 27 26  1  6
 27 22  1  0
 27 28  1  0
 28 19  1  0
 28 29  2  3
 29 30  1  0
 31 30  1  1
 31 11  1  0
 31 18  1  0
 25 32  1  0
 25 33  1  0
 22 34  1  1
 34 35  2  0
 34 36  1  0
 37 36  1  1
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 37  1  0
 42 43  1  6
 41 44  1  1
 40 45  1  6
 39 46  1  1
 46 47  1  0
 19 48  1  6
 18 49  1  1
 11 50  1  1
  5 51  1  6
 52 51  1  1
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 52  1  0
 57 58  1  6
 56 59  1  1
 55 60  1  6
 54 61  1  1
 61 62  1  0
  4 63  1  1
  3 64  1  6
  2 65  1  1
 65 66  2  0
 65 67  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24260

> <plate>
PLATE 011

> <well>
B3

> <supplier_cmpd_name>
Ginsenoside Ro

> <ctcr_id>
12806

> <supplier_cmpd_id>
T3915

> <smiles>
O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@]1([C@@]3(CC[C@]4(CCC(C[C@H]4C3=CC[C@H]21)(C)C)C(=O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)C)C)C)O[C@@H]1O[C@@H]([C@H]([C@@H]([
C@H]1O)O)O)CO)O)O)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Ginsenoside Ro",34367-04-9,34367049,"Chikusetsusaponin V",ginsenoside-Ro,ginsenosideRo,Chikusetsusaponin-V,ChikusetsusaponinV,"Polysciasaponin P3",GINSENOSIDERO,"Chikusetsusaponin 5",UNII-OF1PLT74Q8
,UNIIOF1PLT74Q8,OF1PLT74Q8,CHEBI:67981,"Ginsenoside R0","Saponin V","Hericiumsaponin S3",CHEMBL4,T3915}

> <pdid>
PD065135

> <targets>
{"5-¦Á reductase"}

> <classes>
{Endocrinology/Hormones,Enzyme}

> <pubchem_cids>
{11815492}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 13 13  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12  3  1  0
 12 13  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24261

> <plate>
PLATE 011

> <well>
B4

> <supplier_cmpd_name>
D-Pinitol

> <ctcr_id>
7986

> <supplier_cmpd_id>
T3823

> <smiles>
COC1C(O)C(O)C(O)C(O)C1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"gamma secretase inhibitor"}

> <synonyms>
{"6-methoxycyclohexane-1,2,3,4,5-pentol","6methoxycyclohexane1,2,3,4,5pentol",Quebrachit,MLS002639102,NSC26254,NSC43336,"Inositol, L-chiro-","Inositol, Lchiro","6-methoxycyclohexane-1,2,3,4,5-pentaol"
,"6methoxycyclohexane1,2,3,4,5pentaol",Matezit,Sennit,484-68-4,484684,"Quebrachitol, (-)-","Quebrachitol, ()","Pinitol, (+)-","Pinitol, (+)","L-chiro-Inositol, 2-O-methyl-","LchiroInositol, 2Omethyl",
NSC-26254,T3823,TMS0719,D-Pinitol,Sequoyitol}

> <pdid>
PD001325

> <targets>
{Influenza Virus}

> <classes>
{Anti-infection}

> <pubchem_cids>
{230881}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 55 60  0  0  1  0            999 V2000
    2.5901    3.0041    0.0000 C   0  0  1  0  0  0
    3.8892    3.7541    0.0000 C   0  0  1  0  0  0
    3.8893    5.2541    0.0000 C   0  0  2  0  0  0
    2.5903    6.0042    0.0000 C   0  0  1  0  0  0
    1.2912    5.2542    0.0000 C   0  0  2  0  0  0
    1.2911    3.7542    0.0000 O   0  0
   -0.0070    6.0073    0.0000 C   0  0
   -0.0048    7.5073    0.0000 O   0  0
    2.5903    7.5042    0.0000 O   0  0
    5.1883    6.0041    0.0000 O   0  0
    4.7552    3.2541    0.0000 O   0  0
    2.5931    1.5032    0.0000 O   0  0
    3.8939    0.7546    0.0000 C   0  0  1  0  0  0
    3.8990   -0.7455    0.0000 C   0  0  1  0  0  0
    5.2007   -1.4909    0.0000 O   0  0
    6.4972   -0.7364    0.0000 C   0  0  1  0  0  0
    6.4920    0.7636    0.0000 C   0  0  2  0  0  0
    5.1903    1.5091    0.0000 C   0  0  2  0  0  0
    5.1869    2.5091    0.0000 O   0  0
    7.7884    1.5181    0.0000 O   0  0
    7.7980   -1.4850    0.0000 C   0  0
    7.8010   -2.9850    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.3164   -2.2191    0.0000 C   0  0
    1.3163   -2.2193    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0  1  0  0  0
   -5.1962    1.5000    0.0000 C   0  0  2  0  0  0
   -6.6088    1.0136    0.0000 C   0  0
   -7.4983    2.2214    0.0000 C   0  0
   -6.6244    3.4406    0.0000 C   0  0  1  0  0  0
   -5.1962    3.0000    0.0000 C   0  0  1  0  0  0
   -3.8971    3.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -3.8971    5.2500    0.0000 O   0  0
   -7.1015    4.8609    0.0000 C   0  0  2  0  0  0
   -6.1085    5.9852    0.0000 C   0  0
   -8.5723    5.1594    0.0000 C   0  0
   -9.0502    6.5821    0.0000 C   0  0
  -10.5211    6.8805    0.0000 C   0  0
  -10.9989    8.3032    0.0000 C   0  0
  -12.4690    8.6015    0.0000 C   0  0
  -10.0060    9.4275    0.0000 C   0  0
   -7.5784    6.2831    0.0000 O   0  0
   -5.2920    0.5046    0.0000 C   0  0
   -4.7631    0.2500    0.0000 C   0  0
   -1.2990    2.2500    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  6
  7  8  1  0
  4  9  1  1
  3 10  1  6
  2 11  1  1
  1 12  1  6
 13 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 18 19  1  1
 17 20  1  6
 16 21  1  1
 21 22  1  0
 14 23  1  1
 24 23  1  6
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 29 30  1  0
 29 31  1  0
 28 32  1  6
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 38 37  1  6
 39 38  1  1
 39 35  1  0
 39 40  1  0
 40 41  1  0
 42 41  1  6
 42 27  1  0
 42 34  1  0
 40 43  1  6
 38 44  1  0
 44 45  1  1
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  3
 49 50  1  0
 49 51  1  0
 44 52  1  0
 35 53  1  1
 34 54  1  6
 27 55  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24262

> <plate>
PLATE 011

> <well>
B5

> <supplier_cmpd_name>
20(R)-Propanaxadiol

> <ctcr_id>
11535

> <supplier_cmpd_id>
T3812

> <smiles>
[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@]1([C@@]3(CC[C@@H]([C@H]3[C@@H](C[C@H]21)O)[C@](C)(CCC=C(C)C)O)C)C)C

> <pd_targets>
{KCNH2}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Potassium channels","Voltage-gated potassium channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Potassium channels","Voltage-gated potassium channels"}

> <pathway_reactome>
{"Muscle contraction","Cardiac conduction","Phase 3 - rapid repolarisation"}

> <broad_targets>
{KCNH2}

> <broad_moa>
{"angiogenesis inhibitor","apoptosis stimulant"}

> <synonyms>
{C20778,197G605,"Ginsenoside Rg3",14197-60-5,14197605,"(20S)-ginsenoside Rg3","(20S)ginsenoside Rg3",(20S)-Propanaxadiol,(20S)Propanaxadiol,20S-propanaxadiol,20Spropanaxadiol,"20(S)-Ginsenoside Rg3","
20(S)Ginsenoside Rg3",20(S)-Propanaxidiol,20(S)Propanaxidiol,UNII-227D367Y57,UNII227D367Y57,CHEMBL398412,CHEBI:67991,MFCD06410950,227D367Y57,20(S)-Ginsenoside-Rg3,20(S)GinsenosideRg3,T3402,T3812,20(R)
-Propanaxadiol}

> <pdid>
PD011952

> <targets>
{EGFR,Amyloid-²,COX,Endogenous Metabolite,NF-ºB,Potassium Channel,Sodium Channel}

> <classes>
{Angiogenesis,JAK/STAT signaling,Tyrosine Kinase/Adaptors,Immunology/Inflammation,Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease,Neuronal Signaling,NF-ºB}

> <pubchem_cids>
{9918693}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 86 94  0  0  0  0            999 V2000
   -3.2249    7.9463    0.0000 C   0  0
   -2.2342    6.8201    0.0000 C   0  0
   -2.7135    5.3979    0.0000 C   0  0
   -1.7222    4.2710    0.0000 C   0  0
   -0.2505    4.5651    0.0000 C   0  0
    0.7408    3.4383    0.0000 C   0  0
    1.2191    4.8600    0.0000 C   0  0
    0.2639    2.0178    0.0000 C   0  0
   -1.1687    1.5733    0.0000 C   0  0
   -1.1886    0.0734    0.0000 C   0  0
    0.2313   -0.3914    0.0000 C   0  0
    1.1367    0.8045    0.0000 C   0  0
    2.6251    0.6184    0.0000 C   0  0
    3.2081   -0.7636    0.0000 C   0  0
    2.3028   -1.9596    0.0000 C   0  0
    0.8144   -1.7735    0.0000 C   0  0
   -0.0910   -2.9694    0.0000 C   0  0
    0.4921   -4.3515    0.0000 C   0  0
    1.9805   -4.5376    0.0000 C   0  0
    2.8858   -3.3416    0.0000 C   0  0
    4.3742   -3.5277    0.0000 C   0  0
    4.9573   -4.9098    0.0000 C   0  0
    4.0519   -6.1057    0.0000 C   0  0
    2.5635   -5.9196    0.0000 C   0  0
    1.0799   -5.6985    0.0000 C   0  0
    3.1789   -7.2876    0.0000 C   0  0
    4.6381   -7.4873    0.0000 O   0  0
    6.1276   -7.6714    0.0000 C   0  0
    6.7155   -9.0514    0.0000 C   0  0
    8.2046   -9.2324    0.0000 C   0  0
    9.1058   -8.0333    0.0000 C   0  0
    8.5180   -6.6533    0.0000 C   0  0
    7.0289   -6.4723    0.0000 O   0  0
    9.4173   -5.4517    0.0000 C   0  0
    8.8275   -4.0725    0.0000 O   0  0
   10.5949   -8.2142    0.0000 O   0  0
    8.7924  -10.6124    0.0000 O   0  0
    5.8163  -10.2531    0.0000 O   0  0
    6.4065  -11.6330    0.0000 C   0  0
    5.5095  -12.8353    0.0000 C   0  0
    6.1022  -14.2132    0.0000 C   0  0
    7.5918  -14.3890    0.0000 C   0  0
    8.4889  -13.1868    0.0000 C   0  0
    7.8962  -11.8088    0.0000 O   0  0
    9.9797  -13.3595    0.0000 C   0  0
   10.8750  -12.1560    0.0000 O   0  0
    8.1845  -15.7669    0.0000 O   0  0
    5.2051  -15.4155    0.0000 O   0  0
    4.0187  -12.6626    0.0000 O   0  0
    3.1229  -13.8668    0.0000 C   0  0
    1.6326  -13.6963    0.0000 C   0  0
    0.7398  -14.9017    0.0000 C   0  0
    1.3372  -16.2776    0.0000 C   0  0
    2.8275  -16.4481    0.0000 C   0  0
    3.7203  -15.2427    0.0000 O   0  0
    0.4444  -17.4829    0.0000 O   0  0
   -0.7505  -14.7311    0.0000 O   0  0
    1.0351  -12.3205    0.0000 O   0  0
    3.7912   -2.1457    0.0000 C   0  0
   -0.6740   -1.5874    0.0000 C   0  0
    3.5305    1.8144    0.0000 O   0  0
    1.6950   -0.7193    0.0000 C   0  0
    2.2117    3.7368    0.0000 O   0  0
    2.6895    5.1595    0.0000 C   0  0
    1.6991    6.2861    0.0000 C   0  0
    2.1795    7.7071    0.0000 C   0  0
    3.6503    8.0016    0.0000 C   0  0
    4.6407    6.8751    0.0000 C   0  0
    4.1604    5.4541    0.0000 O   0  0
    6.1130    7.1667    0.0000 C   0  0
    7.1024    6.0382    0.0000 O   0  0
    8.5746    6.3298    0.0000 C   0  0
    9.5651    5.2033    0.0000 C   0  0
   11.0359    5.4977    0.0000 C   0  0
   11.5163    6.9187    0.0000 C   0  0
   10.5259    8.0453    0.0000 C   0  0
    9.0551    7.7508    0.0000 O   0  0
   11.0036    9.4680    0.0000 C   0  0
   10.0116   10.5932    0.0000 O   0  0
   12.9871    7.2132    0.0000 O   0  0
   12.0263    4.3712    0.0000 O   0  0
    9.0847    3.7823    0.0000 O   0  0
    4.1307    9.4226    0.0000 O   0  0
    1.1891    8.8336    0.0000 O   0  0
    0.2283    5.9917    0.0000 O   0  0
   -0.7636    7.1155    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 24 25  1  0
 24 26  1  0
 23 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 28  1  0
 32 34  1  0
 34 35  1  0
 31 36  1  0
 30 37  1  0
 29 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 39  1  0
 43 45  1  0
 45 46  1  0
 42 47  1  0
 41 48  1  0
 40 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 50  1  0
 53 56  1  0
 52 57  1  0
 51 58  1  0
 20 59  1  0
 16 60  1  0
 13 61  1  0
 11 62  1  0
  6 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 64  1  0
 68 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 72  1  0
 76 78  1  0
 78 79  1  0
 75 80  1  0
 74 81  1  0
 73 82  1  0
 67 83  1  0
 66 84  1  0
 65 85  1  0
  2 86  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24263

> <plate>
PLATE 011

> <well>
B6

> <supplier_cmpd_name>
Ginsenoside Rb2

> <ctcr_id>
12914

> <supplier_cmpd_id>
T3919

> <smiles>
CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(CO7)O)O)O)C)C)O)C)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C

> <pd_targets>
{PRKAA2,PRKAB1,PRKAG1,SLCO1B3}

> <pathway_gtopdb>
{Enzyme,Transporter,Kinase,"Electrochemical transporter","Protein Kinase","SLC superfamily of solute carriers","CAMK protein kinase group","SLC21/SLCO family of organic anion transporting polypeptides
","CAMK protein kinase CAMK1 family","CAMK protein kinase AMPK subfamily"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLCO family of organic anion transporting polypeptides"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of steroids","Bile acid and bile salt metabolism","Recycling of bile acids and salts"}

> <broad_targets>
{}

> <broad_moa>
{"calcium channel modulator"}

> <synonyms>
{"Notoginsenoside Fa",88100-04-3,88100043,HY-N2530,HYN2530,AKOS030530157,CS-0022801,CS0022801,FT-0775885,FT0775885,T3S1589,T3919,T3918,"Ginsenoside Rb2","Ginsenoside Rb3"}

> <pdid>
PD162530

> <targets>
{Others,Endogenous Metabolite,GPR120,Influenza Virus}

> <classes>
{Neuroscience,Anti-infection,GPCR/G Protein,Metabolic Enzyme/Protease}

> <pubchem_cids>
{75054973}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 32 36  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0  1  0  0  0
   -6.4952   -3.7501    0.0000 C   0  0
   -6.4952   -5.2501    0.0000 C   0  0  2  0  0  0
   -5.1961   -6.0000    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -3.0000    0.0000 C   0  0  1  0  0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -2.5981   -4.5000    0.0000 C   0  0
   -7.7942   -6.0001    0.0000 O   0  0
   -6.4598   -2.2505    0.0000 C   0  0
   -7.7762   -4.5304    0.0000 C   0  0
   -2.5981   -0.5000    0.0000 C   0  0
   -2.1651   -0.2500    0.0000 C   0  0
    2.7117    1.2364    0.0000 C   0  0
    3.6011    0.0286    0.0000 C   0  0
    2.7272   -1.1906    0.0000 C   0  0  1  0  0  0
    3.2014   -2.6119    0.0000 C   0  0
    4.6708   -2.9132    0.0000 C   0  0
    2.2062   -3.7342    0.0000 C   0  0
    2.5494   -0.0843    0.0000 C   0  0
    2.4863   -1.0823    0.0000 O   0  0
  1  2  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 14 15  1  0
 15  6  1  0
 15 16  1  6
 16 17  1  0
 18 17  1  1
 18  1  1  0
 18  5  1  0
 14 19  1  6
 11 20  1  6
 10 21  1  0
 10 22  1  0
  6 23  1  6
  5 24  1  1
  2 25  1  0
 25 26  1  0
 26 27  1  0
 27  1  1  0
 27 28  1  1
 28 29  2  0
 28 30  1  0
  2 31  1  6
 31 32  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24264

> <plate>
PLATE 011

> <well>
B7

> <supplier_cmpd_name>
Betulinaldehyde

> <ctcr_id>
11967

> <supplier_cmpd_id>
T3796

> <smiles>
[C@H]12[C@@](CC[C@]3([C@@]4(CC[C@H]5C([C@H](CC[C@@]5([C@H]4CC[C@H]13)C)O)(C)C)C)C)(CC[C@H]2C(=C)C)C=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BETULINALDEHYDE,13159-28-9,13159289,"Betulinic aldehyde",Betulinicaldehyde,Betulinal,Betunal,"Betulin aldehyde","Lup-20(29)-en-28-al, 3beta-hydroxy-","Lup20(29)en28al, 3betahydroxy","NSC 250423",SCHE
MBL208983,CHEMBL512622,HY-N0084,HYN0084,ZINC5158349,MFCD12407180,s9153,AKOS016009535,CCG-,CCG,T3796,Betulinaldehyde}

> <pdid>
PD012305

> <targets>
{"Apoptosis inducer"}

> <classes>
{Apoptosis}

> <pubchem_cids>
{99615}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 23 24  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -6.4965    5.2441    0.0000 O   0  0
   -5.1964    5.9922    0.0000 C   0  0
   -9.0967    3.7462    0.0000 O   0  0
   -9.0947    5.2462    0.0000 C   0  0
   -9.0967    0.7401    0.0000 O   0  0
   -9.0945   -0.7599    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 15 17  1  0
 17 18  1  0
 14 19  1  0
 19 20  1  0
 13 21  1  0
 21 22  1  0
  4 23  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24265

> <plate>
PLATE 011

> <well>
B8

> <supplier_cmpd_name>
Erianin

> <ctcr_id>
12709

> <supplier_cmpd_id>
T3864

> <smiles>
COc1c(cc(cc1)CCc1cc(c(c(c1)OC)OC)OC)O

> <pd_targets>
{TUBB2B,TUBA1A,TUBA1B,TUBA1C,TUBA3C,TUBA3E,TUBA4A,TUBB,TUBB1,TUBB2A,TUBB3,TUBB4A,TUBB4B,TUBB6,TUBB8}

> <pathway_gtopdb>
{"Structural protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Sealing of the nuclear envelope (NE) by ESCRT-III"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Erianin,95041-90-0,95041900,"2-methoxy-5-(2-(3,4,5-trimethoxyphenyl)ethyl)phenol","2methoxy5(2(3,4,5trimethoxyphenyl)ethyl)phenol","2-methoxy-5-(3,4,5-trimethoxyphenethyl)phenol","2methoxy5(3,4,5trim
ethoxyphenethyl)phenol","Phenol, 2-methoxy-5-(2-(3,4,5-trimethoxyphenyl)ethyl)-","Phenol, 2methoxy5(2(3,4,5trimethoxyphenyl)ethyl)",CHEMBL10557,"2-Methoxy-5-(2-(3,4,5-trimethoxy-phenyl)-ethyl)-phenol"
,"2Methoxy5(2(3,4,5trimethoxyphenyl)ethyl)phenol",T3864}

> <pdid>
PD065187

> <targets>
{Bcl-2}

> <classes>
{Apoptosis}

> <pubchem_cids>
{356759}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 12 11  0  0  1  0            999 V2000
    0.0007    0.0004    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0  1  0  0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0  2  0  0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0  1  0  0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.5000    0.7500    0.0000 C   0  0  2  0  0  0
    6.5000    2.2500    0.0000 O   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0992    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  6
  5  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24266

> <plate>
PLATE 011

> <well>
B9

> <supplier_cmpd_name>
Allitol

> <ctcr_id>
1520

> <supplier_cmpd_id>
T3756

> <smiles>
OC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{D-Iditol,DIditol,Iditol,25878-23-3,25878233,"(2R,3S,4S,5R)-hexane-1,2,3,4,5,6-hexol","(2R,3S,4S,5R)hexane1,2,3,4,5,6hexol",D-Idit,DIdit,UNII-82FOM4R7CD,UNII82FOM4R7CD,82FOM4R7CD,24557-79-7,24557797,"
Iditol, D-","Iditol, D",9001-32-5,9001325,"EINECS 246-314-3","EINECS 2463143","Iditol, DL-","Iditol, DL",SCHEMBL16549,CHEBI:17459,HMS3264A12,Pharmakon1600-01300043,Pharmakon160001300043,ZINC5131989,MF
CD09,T0332,T0414,T0529,T4959,T3756,1300043,D-Sorbitol,D-Mannitol,Dulcitol,Mannitol,Allitol,SORBITOL}

> <pdid>
PD000463

> <targets>
{}

> <classes>
{"sweetening agent and humectant"}

> <pubchem_cids>
{90540}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 44 48  0  0  1  0            999 V2000
    2.5709   -7.4990    0.0000 C   0  0
    2.5790   -5.9990    0.0000 C   0  0  1  0  0  0
    1.2840   -5.2421    0.0000 C   0  0  1  0  0  0
    1.2920   -3.7421    0.0000 C   0  0  2  0  0  0
    2.5950   -2.9991    0.0000 C   0  0  2  0  0  0
    3.8901   -3.7560    0.0000 C   0  0  1  0  0  0
    3.8820   -5.2560    0.0000 O   0  0
    5.1924   -3.0099    0.0000 O   0  0
    6.4901   -3.7638    0.0000 C   0  0  2  0  0  0
    6.4891   -5.2639    0.0000 C   0  0  2  0  0  0
    7.7876   -6.0147    0.0000 C   0  0  1  0  0  0
    9.0872   -5.2656    0.0000 C   0  0  2  0  0  0
    9.0882   -3.7656    0.0000 O   0  0
    7.7896   -3.0146    0.0000 C   0  0  1  0  0  0
    7.7937   -1.5138    0.0000 O   0  0
    9.0950   -0.7661    0.0000 C   0  0
    9.1012    0.7339    0.0000 C   0  0
   10.4033    1.4785    0.0000 O   0  0
   11.6993    0.7232    0.0000 C   0  0
   13.0014    1.4678    0.0000 C   0  0
   14.2973    0.7124    0.0000 C   0  0
   14.2911   -0.7876    0.0000 C   0  0
   12.9890   -1.5322    0.0000 C   0  0
   11.6931   -0.7768    0.0000 C   0  0
   10.3909   -1.5215    0.0000 C   0  0
   10.3847   -3.0214    0.0000 O   0  0
   12.9828   -3.0322    0.0000 O   0  0
   15.5994    1.4570    0.0000 O   0  0
    7.8046    1.4896    0.0000 C   0  0
    6.5012    0.7471    0.0000 C   0  0
    5.2065    1.5046    0.0000 C   0  0
    5.2151    3.0045    0.0000 C   0  0
    6.5184    3.7471    0.0000 C   0  0
    7.8131    2.9897    0.0000 C   0  0
    3.9204    3.7620    0.0000 O   0  0
    3.9040    0.7589    0.0000 O   0  0
    3.8975   -0.7411    0.0000 C   0  0
   10.3849   -6.0196    0.0000 C   0  0
   10.3817   -7.5196    0.0000 O   0  0
    7.7866   -7.5147    0.0000 O   0  0
    5.1896   -6.0130    0.0000 O   0  0
    2.6031   -1.4991    0.0000 O   0  0
   -0.0030   -2.9851    0.0000 O   0  0
   -0.0191   -5.9851    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  6
  9  8  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 14 15  1  6
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 24 25  1  0
 25 16  1  0
 25 26  2  0
 23 27  1  0
 21 28  1  0
 17 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
 32 35  1  0
 31 36  1  0
 36 37  1  0
 12 38  1  6
 38 39  1  0
 11 40  1  1
 10 41  1  6
  5 42  1  1
  4 43  1  1
  3 44  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24267

> <plate>
PLATE 011

> <well>
B10

> <supplier_cmpd_name>
Isorhamnetin 3-O-neohesperidin

> <ctcr_id>
13276

> <supplier_cmpd_id>
T3799

> <smiles>
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1Oc1c(oc2cc(cc(c2c1=O)O)O)c1cc(c(cc1)O)OC)CO)O)O)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"SORHAMNETIN 3ONEOHESPERIDI",Isorhamnetin-3-O-neohespeidoside,Isorhamnetin3Oneohespeidoside,"Isorhamnetin 3-O-neohesperoside","Isorhamnetin 3Oneohesperoside",55033-90-4,55033904,"Isorhamnetin 3-O-neo
hesperidin","Isorhamnetin 3Oneohesperidin",Isorhamnetin-3-O-nehesperidine,Isorhamnetin3Onehesperidine,"isorhamnetin 3-O-neohesperidoside","isorhamnetin 3Oneohesperidoside",CHEMBL442566,HY-N0778,HYN077
8,CI0038,MFCD11042252,ZI,T3799}

> <pdid>
PD065239

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{11664505}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 25 25  0  0  1  0            999 V2000
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0  2  0  0  0
    5.1873   -7.5117    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    7.7815  -10.5187    0.0000 C   0  0
    7.7794  -12.0195    0.0000 C   0  0
    9.0776  -12.7726    0.0000 C   0  0
    9.0755  -14.2734    0.0000 C   0  0
   10.3737  -15.0265    0.0000 C   0  0
   10.3716  -16.5265    0.0000 C   0  0
    6.4897   -5.2632    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3032    3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  6 16  1  1
  1 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
 19 24  1  0
 24 25  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24268

> <plate>
PLATE 011

> <well>
B11

> <supplier_cmpd_name>
10-Gingerol

> <ctcr_id>
11968

> <supplier_cmpd_id>
T3908

> <smiles>
C(CC(=O)C[C@H](CCCCCCCCC)O)c1cc(c(cc1)O)OC

> <pd_targets>
{CYP2C19,CYP1A2,CYP2C9,CYP3A4,CYP2B6,CYP2C8,TRPA1,CYP2D6,CYP2A6,CYP2E1,HTR1A,LTA4H,TRPV1}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Membrane receptor","Cytochrome P450","Voltage-gated ion channel","Family A G protein-coupled receptor","Cytochrome P450 family 2","Cytochrome P450 family 1","Cytochrome P450 fam
ily 3","Transient receptor potential channel","Small molecule receptor (family A GPCR)","Cytochrome P450 family 2C","Cytochrome P450 family 1A","Cytochrome P450 family 3A","Cytochrome P450 family 2B",
"Cytochrome P450 family 2D","Cytochrome P450 family 2A","Cytochrome P450 family 2E","Monoamine receptor","Cytochrome P450 2C19","Cytochrome P450 1A1","Cytochrome P450 2C9","Cytochrome P450 3A4","Cytoc
hrome P450 2B6","Cytochrome P450 2C8","Cytochrome P450 2D6","Cytochrome P450 2A6","Cytochrome P450 2E1","Serotonin receptor",Protease,"Metallo protease","Metallo protease MAE clan","Metallo protease M
1 family"}

> <pathway_chembl>
{Enzymes,"Ion channels",Receptors,"Cytochrome P450","Voltage-gated ion channels","G protein-coupled receptors","CYP2 family: drug metabolising subset","CYP1 family","CYP3 family","Transient Receptor P
otential channels","5-Hydroxytryptamine receptors","Peptidases and proteinases","MA: Metallo (M) Peptidases","M1: Aminopeptidase N"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Signal Transduction","Biological oxidations","Metabolism of lipids","Ion channel transport","Signaling by GPCR","Phase I - Functionalization of compounds","
Biosynthesis of specialized proresolving mediators (SPMs)","Stimuli-sensing channels","GPCR ligand binding","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs","TRP chann
els","Class A/1 (Rhodopsin-like receptors)",Xenobiotics,"Biosynthesis of maresins","Amine ligand-binding receptors","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2
","Biosynthesis of maresin-like SPMs","Serotonin receptors","Biosynthesis of aspirin-triggered D-series resolvins"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{0GINGERO,10-Gingerol,10Gingerol,23513-15-7,23513157,(10)-Gingerol,(10)Gingerol,(S)-5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-tetradecanone,(S)5Hydroxy1(4hydroxy3methoxyphenyl)3tetradecanone,UNII-ND6Z
LI4J0V,UNIIND6ZLI4J0V,ND6ZLI4J0V,CHEMBL549472,CHEBI:81134,"(S)- 5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-tetradecanone","(S) 5Hydroxy1(4hydroxy3methoxyphenyl)3tetradecanone",MFCD01682694,5-hydroxy-1-
(4-hyd,5hydroxy1(4hyd,T6S1684,T3908,8-Gingerol}

> <pdid>
PD015674

> <targets>
{"Apoptosis inducer"}

> <classes>
{Apoptosis}

> <pubchem_cids>
{168115}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 23 24  0  0  1  0            999 V2000
    3.8990   -0.7455    0.0000 C   0  0
    5.1970    0.0064    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    0.0031   -1.5053    0.0000 C   0  0
   -1.2990   -0.7607    0.0000 C   0  0
   -1.3052    0.7393    0.0000 C   0  0  2  0  0  0
   -0.0092    1.4946    0.0000 C   0  0  1  0  0  0
    1.2929    0.7500    0.0000 C   0  0  1  0  0  0
    2.5880    1.5084    0.0000 O   0  0
    2.5797    3.0092    0.0000 C   0  0  1  0  0  0
    3.8730    3.7691    0.0000 C   0  0  2  0  0  0
    5.1777    3.0290    0.0000 O   0  0
    3.8616    5.2691    0.0000 C   0  0  1  0  0  0
    5.1549    6.0289    0.0000 O   0  0
    2.5569    6.0092    0.0000 C   0  0  2  0  0  0
    2.5456    7.5092    0.0000 O   0  0
    1.2636    5.2494    0.0000 C   0  0  2  0  0  0
    1.2750    3.7495    0.0000 O   0  0
   -0.0403    5.9926    0.0000 C   0  0
   -0.0495    7.4926    0.0000 O   0  0
   -0.0154    2.9946    0.0000 O   0  0
   -2.6073    1.4840    0.0000 O   0  0
  1  2  3  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  9 10  1  1
 11 10  1  6
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 19 11  1  0
 18 20  1  6
 20 21  1  0
  8 22  1  6
  7 23  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24269

> <plate>
PLATE 011

> <well>
C2

> <supplier_cmpd_name>
Griffonin

> <ctcr_id>
13245

> <supplier_cmpd_id>
T3784

> <smiles>
C(#N)/C=C\1/C=C[C@H]([C@@H]([C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O1)CO)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Lithospermoside,Griffonin,63492-69-3,63492693,LITHOSPRMOSIDE,C14H19NO8,CHEBI:81324,CHEMBL1817899,SCHEMBL21034847,HY-N0821,HYN0821,MFCD20527295,s9073,ZINC56874786,AKOS037514726,CCG-267800,CCG267800,AC
-30270,AC30270,CS-0009854,CS0009854,Y0129,C17771,Q27155262,T3784}

> <pdid>
PD065244

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{10065132}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 42 46  0  0  1  0            999 V2000
    6.4924   -3.7566    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.5981   -3.0008    0.0000 C   0  0  2  0  0  0
   -1.2978   -3.7488    0.0000 O   0  0
   -1.2954   -5.2488    0.0000 C   0  0  2  0  0  0
    0.0070   -5.9945    0.0000 C   0  0
    1.3038   -5.2406    0.0000 O   0  0
   -2.5933   -6.0009    0.0000 C   0  0  1  0  0  0
   -2.5878   -7.5017    0.0000 O   0  0
   -1.2858   -8.2482    0.0000 C   0  0  2  0  0  0
    0.0095   -7.4917    0.0000 O   0  0
    1.3123   -8.2351    0.0000 C   0  0  2  0  0  0
    2.6067   -7.4755    0.0000 C   0  0
    2.5970   -5.9755    0.0000 O   0  0
    1.3199   -9.7351    0.0000 C   0  0  1  0  0  0
    2.6227  -10.4785    0.0000 O   0  0
    0.0246  -10.4916    0.0000 C   0  0  2  0  0  0
    0.0322  -11.9916    0.0000 O   0  0
   -1.2782   -9.7482    0.0000 C   0  0  1  0  0  0
   -2.5734  -10.5048    0.0000 O   0  0
   -3.8935   -5.2529    0.0000 C   0  0  2  0  0  0
   -5.1914   -6.0050    0.0000 O   0  0
   -3.8959   -3.7529    0.0000 C   0  0  1  0  0  0
   -5.1962   -3.0051    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 12  1  0
 19 20  1  0
 20  8  1  0
 21 18  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  6
 24 25  1  0
 23 26  1  0
 26 27  1  1
 28 27  1  6
 28 29  1  0
 29 30  1  0
 30 31  1  6
 31 32  1  0
 30 33  1  0
 33 34  1  1
 33 35  1  0
 35 36  1  6
 35 37  1  0
 37 28  1  0
 37 38  1  1
 26 39  1  0
 39 40  1  6
 39 41  1  0
 41 21  1  0
 41 42  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24270

> <plate>
PLATE 011

> <well>
C3

> <supplier_cmpd_name>
glucosylvitexin

> <ctcr_id>
13108

> <supplier_cmpd_id>
T3882

> <smiles>
Oc1ccc(cc1)C2=CC(=O)c3c(O)cc(O)c(c3O2)[C@@H]5O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]5O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ITEXIN 4''OGLUCOSID","Vitexin -4''-O-glucoside","Vitexin 4''Oglucoside",178468-00-3,178468003,Vitexin-4''-o-glucoside,Vitexin4''oglucoside,4''-O-Glucosylvitexin,4''OGlucosylvitexin,"Vitexin 4''-O-gl
ucoside",DTXSID90718309,"Vitexin 4??-?-D-Glucopyranosyl","Vitexin 4???DGlucopyranosyl",HY-N5073,HYN5073,ZINC67903379,MCULE-9305511771,MCULE9305511771,CS-0032294,CS0032294,"Vitexin 4-O-glucos","Vitexin
 4Oglucos",T3882,T3S1628,glucosylvitexin}

> <pdid>
PD087629

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{56776173}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 13 13  0  0  0  0            999 V2000
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 10 12  1  0
  8 13  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24271

> <plate>
PLATE 011

> <well>
C4

> <supplier_cmpd_name>
Olivetol

> <ctcr_id>
13480

> <supplier_cmpd_id>
T3736

> <smiles>
CCCCCc1cc(cc(c1)O)O

> <pd_targets>
{CYP3A4}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450","Cytochrome P450 family 3","Cytochrome P450 family 3A","Cytochrome P450 3A4"}

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

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

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{OLIVETOL,500-66-3,500663,"5-pentylbenzene-1,3-diol","5pentylbenzene1,3diol",5-Pentylresorcinol,5Pentylresorcinol,5-n-Amylresorcinol,5nAmylresorcinol,"3,5-Dihydroxyamylbenzene","3,5Dihydroxyamylbenzen
e","5-Pentyl-1,3-benzenediol","5Pentyl1,3benzenediol",5-n-Pentylresorcinol,5nPentylresorcinol,"1,3-Benzenediol, 5-pentyl-","1,3Benzenediol, 5pentyl","Resorcinol, 5-pentyl-","Resorcinol, 5pentyl","1,3-
Dihydroxy-5-pentylbenzene","1,3Dihydroxy5pentylbenzene",CC,T3736,Olivetol}

> <pdid>
PD057537

> <targets>
{I¦ÊB}

> <classes>
{NF-¦ªb}

> <pubchem_cids>
{10377}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 28 30  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 O   0  0
   -5.1996    1.4928    0.0000 C   0  0
    0.3114    2.9665    0.0000 C   0  0  1  0  0  0
    1.8032    3.1233    0.0000 C   0  0
    2.4133    1.7530    0.0000 C   0  0  1  0  0  0
    3.4003    2.8825    0.0000 C   0  0
    2.8555    0.3196    0.0000 O   0  0
   -0.6924    4.0811    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0  2  0  0  0
    3.8939    0.7546    0.0000 O   0  0
    5.1903    1.5091    0.0000 C   0  0  1  0  0  0
    6.4920    0.7636    0.0000 C   0  0  2  0  0  0
    6.4972   -0.7364    0.0000 C   0  0  1  0  0  0
    5.2007   -1.4909    0.0000 C   0  0  1  0  0  0
    5.2059   -2.9909    0.0000 O   0  0
    7.7988   -1.4819    0.0000 O   0  0
    7.7884    1.5181    0.0000 O   0  0
    5.1821    3.0099    0.0000 C   0  0
    3.8794    3.7535    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  1
  4  5  2  3
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  3 11  1  0
 11 12  1  0
 12 13  1  0
 13  2  1  0
 13 14  1  1
 13 15  1  0
 11 16  1  6
  1 17  1  6
 18 17  1  6
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 23 24  1  1
 22 25  1  6
 21 26  1  1
 20 27  1  6
 27 28  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24272

> <plate>
PLATE 011

> <well>
C5

> <supplier_cmpd_name>
Shanzhiside methyl ester

> <ctcr_id>
12471

> <supplier_cmpd_id>
T3896

> <smiles>
[C@@H]1([C@H]2[C@@H](C(=CO1)C(=O)OC)[C@@H](C[C@]2(C)O)O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Shanzhiside methyl ester",64421-28-9,64421289,"SHANZHISIDE METHYLESTER","HANZHISIDE METHYL ESTER",SHANZHISIDEMETHYLESTER,Shanzhisidmethylester,MEGxp0_000430,MEGxp0000430,MEGxp0-000430,"MEGxp0 000430
",CHEMBL1081414,ACon0_000910,ACon0000910,ACon0-000910,"ACon0 000910",ACon1_000460,ACon1000460,ACon1-000460,"ACon1 000460",HY-N0630,HYN0630,MFCD00017416,s9307,ZINC3115643,T3896}

> <pdid>
PD065152

> <targets>
{GLP-1,Glucagon Receptor}

> <classes>
{Chromatin/Epigenetic,GPCR/G Protein}

> <pubchem_cids>
{13892722}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 27 28  0  0  1  0            999 V2000
   12.7120    0.6826    0.0000 C   0  0
   11.2194    0.8311    0.0000 C   0  0
   10.3432   -0.3874    0.0000 C   0  0
    8.8523   -0.2390    0.0000 C   0  0  2  0  0  0
    7.8525   -1.3573    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0  2  0  0  0
    6.6317    0.7404    0.0000 N   0  0
    5.5076    1.7335    0.0000 C   0  0
    8.0978    1.0574    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 O   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0  2  0  0  0
    2.6060   -2.9986    0.0000 C   0  0
    1.3096   -3.7531    0.0000 C   0  0
    3.9075   -3.7444    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0031    3.0008    0.0000 S   0  0
    1.3032    3.7490    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9  4  1  0
  6 10  1  1
 10 11  2  0
 10 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  0
 14 16  1  0
 13 17  1  0
 17 18  1  6
 18 19  1  0
 19 20  1  1
 20 21  1  0
 19 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  6
 24 26  1  0
 26 17  1  0
 26 27  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24273

> <plate>
PLATE 011

> <well>
C6

> <supplier_cmpd_name>
Clindamycin

> <ctcr_id>
7242

> <supplier_cmpd_id>
T6447

> <smiles>
CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H](C(C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O

> <pd_targets>
{AMPC,L3MBTL1,ALDH1A1,RPLA}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Hydrolase,Reader,Oxidoreductase,"Methyl-lysine/arginine binding protein","MBT domain"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"RNA Polymerase II Transcription","Biological oxidations","Generic Transcription Pathway","Phase I - Functionalization of compounds","Transcriptional Regu
lation by TP53","Ethanol oxidation","Regulation of TP53 Activity","Regulation of TP53 Activity through Methylation"}

> <broad_targets>
{}

> <broad_moa>
{"protein synthesis inhibitor"}

> <synonyms>
{clindamycin,SCHEMBL22364342,s2830,NCGC00386172-02,NCGC0038617202,AB01274742-01,AB0127474201,AB01274742_02,AB0127474202,AB01274742-02,"AB01274742 02",AB01274742_03,AB0127474203,AB01274742-03,"AB012747
42 03","Clindamycin, Antibiotic for Culture Media Use Only",W-107799,W107799,S2830,"Clindamycin HCl",Clindamycin}

> <pdid>
PD009752

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{53245639}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 33 38  0  0  1  0            999 V2000
   -7.0052   -3.6366    0.0000 O   0  0
   -5.7100   -2.8800    0.0000 C   0  0  2  0  0  0
   -4.3800   -3.6300    0.0000 C   0  0
   -3.0609   -4.3441    0.0000 C   0  0
   -5.6944   -4.3528    0.0000 C   0  0
   -3.0700   -2.8800    0.0000 C   0  0  2  0  0  0
   -1.7500   -3.6300    0.0000 C   0  0
   -0.4300   -2.8800    0.0000 C   0  0
   -0.4300   -1.3800    0.0000 C   0  0  1  0  0  0
    0.4359   -1.8801    0.0000 C   0  0
    0.8700   -0.6300    0.0000 C   0  0  2  0  0  0
    0.8733   -1.6300    0.0000 C   0  0
    2.1900   -1.3800    0.0000 C   0  0
    3.4900   -0.6300    0.0000 C   0  0
    3.4900    0.8900    0.0000 C   0  0  1  0  0  0
    4.7920    0.1451    0.0000 C   0  0
    4.8000    1.6600    0.0000 C   0  0  1  0  0  0
    6.4700    2.6800    0.0000 O   0  0
    5.1500    5.0500    0.0000 C   0  0
    5.4986    6.5089    0.0000 O   0  0
    3.4900    3.9300    0.0000 C   0  0  2  0  0  0
    2.6994    5.2048    0.0000 C   0  0
    4.8000    3.1600    0.0000 C   0  0
    2.1700    3.1800    0.0000 C   0  0
    2.1900    1.6400    0.0000 C   0  0  1  0  0  0
    0.8700    0.8700    0.0000 C   0  0
   -0.4300    1.6200    0.0000 C   0  0
   -1.7500    0.8700    0.0000 C   0  0
   -1.7500   -0.6300    0.0000 C   0  0  2  0  0  0
   -3.0700   -1.3800    0.0000 C   0  0  1  0  0  0
   -4.3800   -0.6300    0.0000 C   0  0
   -5.7100   -1.3800    0.0000 C   0  0
   -3.0675    0.1200    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  6
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  1
 21 23  1  0
 23 17  1  0
 21 24  1  0
 25 24  1  6
 25 15  1  0
 25 26  1  0
 26 11  1  0
 26 27  2  3
 27 28  1  0
 29 28  1  1
 29  9  1  0
 29 30  1  0
 30  6  1  0
 30 31  1  0
 31 32  1  0
 32  2  1  0
 30 33  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24274

> <plate>
PLATE 011

> <well>
C7

> <supplier_cmpd_name>
Wilforlide A

> <ctcr_id>
12875

> <supplier_cmpd_id>
T3382

> <smiles>
O[C@@H]1C(C)(C)[C@@H]2CC[C@@]3(C)[C@]4(C)CC[C@@]5(C)[C@H]6OC(=O)[C@](C)(C6)C[C@H]5C4=CC[C@@H]3[C@]2(CC1)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Wilforlide A",84104-71-2,84104712,UNII-JW7QMP68BC,UNIIJW7QMP68BC,JW7QMP68BC,"3-epiabruslactone A","3epiabruslactone A",Wilforlide-A,WilforlideA,CHEMBL484424,SCHEMBL2400908,EBD4321,DTXSID601004388,HY
-N0476,HYN0476,MFCD00272168,s6428,ZINC31459237,AKOS025311465,CS-3763,CS3763,N2832,V0711,3-Hydroxy-22,3Hydroxy22,29-epoxyolean-,29epoxyolean,T3382}

> <pdid>
PD000122

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{158477}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 20 22  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8813   -1.4408    0.0000 C   0  0  2  0  0  0
   -4.8896   -2.5354    0.0000 O   0  0
   -6.2433   -1.8893    0.0000 C   0  0  2  0  0  0
   -7.5587   -2.6066    0.0000 C   0  0
   -7.5961   -4.1061    0.0000 O   0  0
   -6.0471   -0.4022    0.0000 C   0  0  1  0  0  0
   -7.1349    0.6307    0.0000 O   0  0
   -4.5721   -0.1292    0.0000 C   0  0  1  0  0  0
   -3.9177    1.2205    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  3  1  0
 11  7  2  0
 12  8  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  6
 15 16  1  0
 14 17  1  0
 17 18  1  1
 17 19  1  0
 19 12  1  0
 19 20  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24275

> <plate>
PLATE 011

> <well>
C8

> <supplier_cmpd_name>
N6-methyladenosine

> <ctcr_id>
3713

> <supplier_cmpd_id>
T6599

> <smiles>
CNc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O

> <pd_targets>
{RXFP1,ADORA1,ADORA3}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Small molecule receptor (family A GPCR)","Relaxin-like peptide receptor (family A GPCR)","Nucleotide-like
 receptor (family A GPCR)","Relaxin receptor","Adenosine receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Relaxin family peptide receptors","Adenosine receptors"}

> <pathway_reactome>
{Disease,"Signal Transduction","Infectious disease","Signaling by GPCR","Leishmania infection","GPCR ligand binding","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","A
nti-inflammatory response favouring Leishmania parasite infection","Nucleotide-like (purinergic) receptors","ADORA2B mediated anti-inflammatory cytokines production","Adenosine P1 receptors"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{RESTW33,N6-Methyladenosine,N6Methyladenosine,N-Methyladenosine,NMethyladenosine,1867-73-8,1867738,6-Methyladenosine,6Methyladenosine,N(6)-Methyladenosine,N(6)Methyladenosine,6-Methylaminopurinosine,6
Methylaminopurinosine,"6-Methylaminopurine riboside","6Methylaminopurine riboside","N6-methyladenosine (m6A)","N6methyladenosine (m6A)","6-Methylaminopurine D-riboside","6Methylaminopurine Driboside",
"6-Methylaminopurine ribonucleoside","6Methylaminopurine ribonucleoside",Adeno,T6599,S3190,Prestw-338,N6-methyladenosine}

> <pdid>
PD013334

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{102175}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 22 22  0  0  0  0            999 V2000
    9.0769  -12.7722    0.0000 C   0  0
    7.7794  -12.0195    0.0000 C   0  0
    6.4791  -12.7673    0.0000 C   0  0
    7.7815  -10.5187    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3032    3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 16 21  1  0
 21 22  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24276

> <plate>
PLATE 011

> <well>
C9

> <supplier_cmpd_name>
Dihydrocapsaicin

> <ctcr_id>
13131

> <supplier_cmpd_id>
T2163

> <smiles>
CC(C)CCCCCCC(=O)NCc1cc(c(cc1)O)OC

> <pd_targets>
{TSHR,CYP2C19,CYP2D6,CYP3A4,NPSR1,CYP2C9,CYP1A2,FTL,TRPV1,TRPV2,TRPV4,AMPC,BLM,PMP22,KMT2A,MEN1,LEF,POLB}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Unclassified protein","Ion channel","Epigenetic regulator","Family A G protein-coupled receptor","Cytochrome P450",Protease,"Voltage-gated ion channel",Hydrolase,Reader,"P
eptide receptor (family A GPCR)","Cytochrome P450 family 2","Cytochrome P450 family 3","Cysteine protease","Cytochrome P450 family 1","Transient receptor potential channel",Bromodomain,"Metallo protea
se","Glycohormone receptor","Cytochrome P450 family 2C","Cytochrome P450 family 2D","Cytochrome P450 family 3A","Cysteine protease CA clan","Short peptide receptor (family A GPCR)","Cytochrome P450 fa
mily 1A","Metallo protease MAE clan","Cytochrome P450 2C19","Cytochrome P450 2D6","Cytochrome P450 3A4","Cysteine protease C1A family","Neuropeptide receptor","Cytochrome P450 2C9","Cytochrome P450 1A
1","Metallo protease M34 family"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Cytochrome P450","Glycoprotein hormone receptors","CYP2 family: drug metabolising subset","CYP3 family","Neuropeptide S receptor","CYP1 family"}

> <pathway_reactome>
{Disease,Metabolism,"Vesicle-mediated transport","DNA Repair","Developmental Biology","Infectious disease","Biological oxidations","Metabolism of lipids","Membrane Trafficking","DNA Double-Strand Brea
k Repair","Nervous system development","Base Excision Repair","Leishmania infection","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","trans-Golgi
 Network Vesicle Budding","Homology Directed Repair","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Uptake and actions of bacterial toxins","Resolution of Abasic Sites (AP sites)","
Leishmania parasite growth and survival","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs","Golgi Associated Vesicle Biogenesis","HDR through Homologous Recombination (
HRR) or Single Strand Annealing (SSA)","Uptake and function of anthrax toxins","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Anti-inflammatory response favouring Leis
hmania parasite infection",Xenobiotics,"Biosynthesis of maresins","HDR through Homologous Recombination (HRR)","PCNA-Dependent Long Patch Base Excision Repair","ADORA2B mediated anti-inflammatory cyto
kines production","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Homologous DNA Pairing and Strand Exchange","Presynaptic ph
ase of homologous DNA pairing and strand exchange"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Dihydrocapsaicin,19408-84-5,19408845,"6,7-Dihydrocapsaicin","6,7Dihydrocapsaicin",8-Methyl-N-vanillylnonanamide,8MethylNvanillylnonanamide,N-(4-hydroxy-3-methoxybenzyl)-8-methylnonanamide,N(4hydroxy3
methoxybenzyl)8methylnonanamide,"Nonanamide, N-((4-hydroxy-3-methoxyphenyl)methyl)-8-methyl-","Nonanamide, N((4hydroxy3methoxyphenyl)methyl)8methyl",Dihydrocapsacine,N-((4-hydroxy-3-methoxyphenyl,N((4
hydroxy3methoxyphenyl,T2163}

> <pdid>
PD014955

> <targets>
{VR1}

> <classes>
{Others}

> <pubchem_cids>
{107982}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 35 36  0  0  1  0            999 V2000
    5.0987    4.5037    0.0000 Ca  0  2
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1984    1.4977    0.0000 C   0  0
   -6.4971    0.7455    0.0000 N   0  0
   -7.7984    1.4932    0.0000 C   0  0
   -9.0975    0.7432    0.0000 C   0  0
  -10.3965    1.4932    0.0000 C   0  0
  -10.3966    2.9932    0.0000 C   0  0
   -9.0976    3.7432    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
  -11.6948    3.7462    0.0000 C   0  0
  -12.9951    2.9985    0.0000 O   0  0
  -11.6927    5.2471    0.0000 N   0  0
  -12.9910    6.0001    0.0000 C   0  0  1  0  0  0
  -12.9889    7.5009    0.0000 C   0  0
  -14.2871    8.2540    0.0000 C   0  0
  -14.2850    9.7548    0.0000 C   0  0
  -12.9847   10.5026    0.0000 O   0  5
  -15.5825   10.5074    0.0000 O   0  0
  -14.2935    5.2546    0.0000 C   0  0
  -14.2987    3.7546    0.0000 O   0  5
  -15.5902    6.0087    0.0000 O   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -2.6012    3.0008    0.0000 C   0  0
   -3.9013    3.7490    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  2  0
 20 22  1  0
 23 22  1  6
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 23 29  1  0
 29 30  1  0
 29 31  2  0
 11 32  1  0
 32  7  1  0
 32 33  1  0
 33 34  2  0
  8 35  1  0
 35  3  1  0
M  CHG  3   1   2  27  -1  30  -1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24277

> <plate>
PLATE 011

> <well>
C10

> <supplier_cmpd_name>
Calcium Levofolinate

> <ctcr_id>
2448

> <supplier_cmpd_id>
T6431

> <smiles>
[Ca++].NC1=NC(=O)C2=C(NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)N2C=O)N1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RESTW73,"calcium folinate",1492-18-8,1492188,AKOS015960758,T6431,T0148L,T0148,1500364,Prestw-738,"Calcium Levofolinate","Folinic Acid Calcium Salt Pentahydrate","Calcium folinate","LEUCOVORIN CALCIUM
","Folinic acid calcium salt"}

> <pdid>

> <targets>
{}

> <classes>
{antianemic,"antidote to folic acid antagonists"}

> <pubchem_cids>
{15150,78759347,443893}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 33 35  0  0  1  0            999 V2000
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  3
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981    3.0000    0.0000 O   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8915    3.7585    0.0000 C   0  0  1  0  0  0
    3.8863    5.2585    0.0000 C   0  0  2  0  0  0
    2.5847    6.0040    0.0000 C   0  0  1  0  0  0
    1.2883    5.2495    0.0000 C   0  0  2  0  0  0
    1.2934    3.7495    0.0000 O   0  0
   -0.0126    5.9981    0.0000 C   0  0
   -0.0156    7.4981    0.0000 O   0  0
    2.5795    7.5040    0.0000 O   0  0
    5.1827    6.0130    0.0000 O   0  0
    5.1932    3.0131    0.0000 O   0  0
    6.4971   -0.7566    0.0000 O   0  0
    6.4924   -3.7566    0.0000 O   0  0
    8.9978    1.8739    0.0000 Cl  0  5
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 10  1  0
 15 16  2  0
 16  7  1  0
 13 17  1  0
 11 18  1  0
  8 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 24 26  1  6
 26 27  1  0
 23 28  1  1
 22 29  1  6
 21 30  1  1
  4 31  1  0
  3 32  1  0
M  CHG  2  16   1  33  -1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24278

> <plate>
PLATE 011

> <well>
C11

> <supplier_cmpd_name>
Kuromanin chloride

> <ctcr_id>
12312

> <supplier_cmpd_id>
T3406

> <smiles>
c1cc(c(cc1c1c(cc2c(cc(cc2[o+]1)O)O)OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O.[Cl-]

> <pd_targets>
{DPP4,CD38}

> <pathway_gtopdb>
{Enzyme,Protease,"Serine protease","Serine protease SC clan","Serine protease S9B subfamily"}

> <pathway_chembl>
{Enzymes,"Other protein targets","Peptidases and proteinases","Abscisic acid receptor complex","SC: Serine (S) Peptidases","S9: Prolyl oligopeptidase"}

> <pathway_reactome>
{"Metabolism of proteins",Metabolism,"Peptide hormone metabolism","Metabolism of vitamins and cofactors","Incretin synthesis",secretion,"and inactivation","Metabolism of water-soluble vitamins and cof
actors",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)","Nicotinate metabolism"}

> <broad_targets>
{CD38}

> <broad_moa>
{"ribosyl cyclase inhibitor"}

> <synonyms>
{Asterin,7084-24-4,7084244,"Cyanidin 3-O-glucoside chloride","Cyanidin 3Oglucoside chloride","Kuromanin chloride",Chrysanthemin,"cyanidin-3-o-glucoside chloride","cyanidin3oglucoside chloride",C21H21C
lO11,cyanidin-3-O-glucoside,cyanidin3Oglucoside,"cyanidin 3-O--D-glucoside","cyanidin 3ODglucoside",SCHEMBL440823,HMS3886H22,CCG-269583,CCG269583,FT-0636352,FT0636352,FT-,FT,T3406}

> <pdid>
PD007619

> <targets>
{NF-¦ÊB}

> <classes>
{NF-¦ªb}

> <pubchem_cids>
{12303221}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  8  7  0  0  0  0            999 V2000
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.4992    0.7496    0.0000 O   0  0
    5.2000   -1.5000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  1  6  1  0
  6  7  2  0
  6  8  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24279

> <plate>
PLATE 011

> <well>
D2

> <supplier_cmpd_name>
Fumaric acid

> <ctcr_id>
12204

> <supplier_cmpd_id>
T3763

> <smiles>
C(=C/C(=O)O)\C(=O)O

> <pd_targets>
{TSHR,SUCNR1,TP53,EGLN1,NAHY}

> <pathway_gtopdb>
{"Membrane receptor","Transcription factor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Small molecule receptor (family A GPCR)","Glycohormone receptor","Carboxylic acid 
receptor","Succinate receptor",Enzyme,Oxidoreductase}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Glycoprotein hormone receptors","Succinate receptor",Enzymes,"Prolyl hydroxylases"}

> <pathway_reactome>
{Disease,"Signal Transduction","Cell Cycle","Infectious disease","Signaling by GPCR","Cell Cycle Checkpoints","Leishmania infection","GPCR downstream signalling","G1/S DNA Damage Checkpoints","Leishma
nia parasite growth and survival","G alpha (i) signalling events","p53-Dependent G1/S DNA damage checkpoint","Anti-inflammatory response favouring Leishmania parasite infection","p53-Dependent G1 DNA 
Damage Response","ADORA2B mediated anti-inflammatory cytokines production","Stabilization of p53","Autodegradation of the E3 ubiquitin ligase COP1","Cellular responses to external stimuli","Cellular r
esponses to stress","Cellular response to hypoxia","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"UMARIC ACI","fumaric acid",110-17-8,110178,"2-Butenedioic acid","2Butenedioic acid","trans-Butenedioic acid","transButenedioic acid","Allomaleic acid","Boletic acid",fumarate,"(2E)-but-2-enedioic ac
id","(2E)but2enedioic acid","Lichenic acid","Tumaric acid","trans-2-Butenedioic acid","trans2Butenedioic acid","trans-1,2-Ethylenedicarboxylic acid","trans1,2Ethylenedicarboxylic acid",Allo}

> <pdid>
PD013819

> <targets>
{"Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{444972}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 20 22  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.1884   -2.6409    0.0000 C   0  0  2  0  0  0
   -2.2051   -3.7579    0.0000 O   0  0
   -2.9890   -5.0368    0.0000 C   0  0  2  0  0  0
   -2.4129   -6.4199    0.0000 C   0  0
   -0.9255   -6.6137    0.0000 O   0  0
   -4.4475   -4.6865    0.0000 C   0  0  1  0  0  0
   -5.5882   -5.6605    0.0000 O   0  0
   -4.5650   -3.1911    0.0000 C   0  0  1  0  0  0
   -5.8390   -2.3993    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 10  9  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  6
 13 14  1  0
 12 15  1  0
 15 16  1  1
 15 17  1  0
 17 10  1  0
 17 18  1  1
  9 19  1  0
 19  6  2  0
 19 20  1  0
 20  2  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24280

> <plate>
PLATE 011

> <well>
D3

> <supplier_cmpd_name>
Guanosine

> <ctcr_id>
7217

> <supplier_cmpd_id>
T6523

> <smiles>
NC1=NC(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2N1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"purine antagonist"}

> <synonyms>
{S2439,Guanosine}

> <pdid>
PD126711

> <targets>
{Others,Endogenous Metabolite,HSV}

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

> <pubchem_cids>
{6802}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 21 20  0  0  1  0            999 V2000
    7.5973    0.8802    0.0000 Cl  0  5
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0  2  0  0  0
   -4.0317   -0.7359    0.0000 N   0  0
   -5.4979   -1.0529    0.0000 C   0  0
   -6.2524    0.2436    0.0000 C   0  0  1  0  0  0
   -7.7447    0.3952    0.0000 O   0  0
   -5.2526    1.3618    0.0000 C   0  0  2  0  0  0
   -5.5610    2.8279    0.0000 O   0  0
   -6.9870    3.2956    0.0000 C   0  0
   -8.1042    2.2947    0.0000 C   0  0
   -7.2957    4.7635    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.0973    0.8802    0.0000 H   0  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14  9  1  0
 14 15  1  6
 15 16  1  0
 16 17  1  0
 16 18  2  0
  7 19  1  0
 19 20  2  0
 20  4  1  0
M  CHG  2   1  -1  21   1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24281

> <plate>
PLATE 011

> <well>
D4

> <supplier_cmpd_name>
Anisomycin

> <ctcr_id>
932

> <supplier_cmpd_id>
T6758

> <smiles>
[Cl-].COc1ccc(C[C@@H]2NC[C@@H](O)[C@@H]2OC(C)=O)cc1.[H+]

> <pd_targets>
{LMGT2,HSF1,SLC2A1,REP,HT1,RORC}

> <pathway_gtopdb>
{Transporter,"Other cytosolic protein",Enzyme,"Transcription factor","Electrochemical transporter","Nuclear receptor","SLC superfamily of solute carriers","Nuclear hormone receptor subfamily 1","SLC02
 family of hexose and sugar alcohol transporters","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Transporters,"Other protein targets",Receptors,"SLC superfamily of solute carriers","Anti-infective targets","Nuclear hormone receptors","SLC2 family of hexose and sugar alcohol transporters","Viral 
protein targets","1F. Retinoic acid-related orphans","Class I transporters","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{"Cellular responses to external stimuli",Disease,"Gene expression (Transcription)","Cellular responses to stress","Disorders of transmembrane transporters","Infectious disease","RNA Polymerase II Tra
nscription","Cellular response to heat stress","SLC transporter disorders","SARS-CoV Infections","Generic Transcription Pathway","HSF1-dependent transactivation","Defective SLC2A1 causes GLUT1 deficie
ncy syndrome 1 (GLUT1DS1)","SARS-CoV-1 Infection","Transcriptional regulation by RUNX3","Attenuation phase","SARS-CoV-1 Genome Replication and Transcription","RUNX3 Regulates Immune Response and Cell 
Migration","Replication of the SARS-CoV-1 genome"}

> <broad_targets>
{NHP2L1,RPL10L,RPL11,RPL13A,RPL15,RPL19,RPL23,RPL23A,RPL26L1,RPL3,RPL37,RPL8,RSL24D1}

> <broad_moa>
{"DNA synthesis inhibitor"}

> <synonyms>
{UNII-6CQU2V295F,UNII6CQU2V295F,6CQU2V295F,22862-75-5,22862755,"Anisomycin, hydrochloride",NSC147340,"NSC 147340",MLS002702945,"ANISOMYCIN - HCL","ANISOMYCIN  HCL",SCHEMBL1003579,CHEMBL1998740,DTXSID0
0177403,NSC-147340,3,2-(p-methoxybenzyl)-,2(pmethoxybenzyl),3-acetate,3acetate,hydrochloride,cis-2,cis2,trans-3,trans3,4,T6758,Anisomycin}

> <pdid>
PD005847

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

> <classes>
{Anti-infection,Apoptosis,Cell Cycle/DNA Damage,MAPK/ERK Pathway}

> <pubchem_cids>
{462385}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 15 15  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -6.4983    0.7413    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  6 12  1  0
 12 13  2  0
 13  3  1  0
 13 14  1  0
 14 15  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24282

> <plate>
PLATE 011

> <well>
D5

> <supplier_cmpd_name>
3,4-Dimethoxycinnamic acid

> <ctcr_id>
2688

> <supplier_cmpd_id>
T3759

> <smiles>
COc1ccc(/C=C/C(O)=O)cc1OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"4DIMETHOXYCINNAMIC ACI","4 DIMETHOXYCINNAMIC ACI","3,4-DIMETHOXYCINNAMIC ACID","3,4DIMETHOXYCINNAMIC ACID","3,4 DIMETHOXYCINNAMIC ACID",2316-26-9,2316269,"2316 26 9","Dimethylcaffeic acid",14737-89-
4,14737894,"14737 89 4",Caf,T3759,1505130,210567,"3,4-Dimethoxycinnamic acid","DIMETHYLCAFFEIC ACID"}

> <pdid>
PD002140

> <targets>
{Reactive Oxygen Species,Virus Protease}

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

> <pubchem_cids>
{717531}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 30 32  0  0  1  0            999 V2000
   -0.2823   -5.5001    0.0000 C   0  0
   -0.7300   -4.0685    0.0000 C   0  0  2  0  0  0
   -2.1946   -3.7406    0.0000 C   0  0
   -3.2115   -4.8444    0.0000 C   0  0
   -4.6761   -4.5166    0.0000 C   0  0
   -5.6930   -5.6204    0.0000 C   0  0
   -6.7088   -6.7241    0.0000 C   0  0
   -5.2453   -7.0520    0.0000 C   0  0
   -7.1567   -5.2927    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  2  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8872    5.2571    0.0000 C   0  0
    5.1832    6.0124    0.0000 C   0  0  1  0  0  0
    5.1770    7.5124    0.0000 O   0  0
    6.4853    5.2677    0.0000 C   0  0
    6.4914    3.7677    0.0000 C   0  0  2  0  0  0
    7.7935    3.0231    0.0000 O   0  0
    5.1955    3.0124    0.0000 C   0  0
    5.2017    1.5124    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  2 10  1  0
 10 11  1  1
 11 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 10  1  0
 18 13  1  0
 18 19  1  6
 14 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  0
 27 28  1  6
 27 29  1  0
 29 22  1  0
 29 30  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24283

> <plate>
PLATE 011

> <well>
D6

> <supplier_cmpd_name>
Calcitriol

> <ctcr_id>
7781

> <supplier_cmpd_id>
T6316

> <smiles>
C[C@H](CCCC(C)(C)O)[C@@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C3\C[C@@H](O)C[C@H](O)C3=C

> <pd_targets>
{VDR,TGR,MAPK1,RORC,MAPT,GC,FTL,RXRA,VDRA,ABCB11}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Other cytosolic protein","Secreted protein","Unclassified protein",Transporter,"Nuclear receptor",Kinase,"Primary active transporter","Nuclear hormone receptor subfamil
y 1","Protein Kinase","ATP-binding cassette","Nuclear hormone receptor subfamily 1 group I","CMGC protein kinase group","Nuclear hormone receptor subfamily 1 group F","ABCB subfamily","Nuclear hormone
 receptor subfamily 1 group I member 1","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 1 group F member 3","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Nuclear hormone receptors","Kinases (EC 2.7.x.x)","ATP-binding cassette transporter family","1I. Vitamin D receptor-like receptors","CMGC: Containing CDK",MAPK,GSK3,"C
LK families","1F. Retinoic acid-related orphans","ABCB subfamily","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Metabolism of proteins","Immune System","Gene expression (Transcription)","Neuronal System",Metabolism,"Vesicle-mediated transport","Post-translational protein modification","Innate Immune System","
RNA Polymerase II Transcription","Transmission across Chemical Synapses","Metabolism of lipids","Membrane Trafficking",SUMOylation,"Toll-like Receptor Cascades","Generic Transcription Pathway","Neurot
ransmitter receptors and postsynaptic signal transmission","Metabolism of steroids","trans-Golgi Network Vesicle Budding","SUMO E3 ligases SUMOylate target proteins","Toll Like Receptor 5 (TLR5) Casca
de","Transcriptional regulation by RUNX3","Activation of NMDA receptors and postsynaptic events","Vitamin D (calciferol) metabolism","Golgi Associated Vesicle Biogenesis","Bile acid and bile salt meta
bolism","SUMOylation of intracellular receptors","MyD88 cascade initiated on plasma membrane","RUNX3 Regulates Immune Response and Cell Migration","Post NMDA receptor activation events","Synthesis of 
bile acids and bile salts","MAP kinase activation","Activation of AMPK downstream of NMDARs","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","MAPK targets/ Nuclear events mediat
ed by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{VDR}

> <broad_moa>
{"vitamin D receptor agonist"}

> <synonyms>
{W219083,SW219083-1,SW2190831,S1466,Calcitriol}

> <pdid>
PD003123

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{6439628}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    6.4870   -5.2597    0.0000 C   0  0
    6.4915   -3.7597    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 13  1  0
 20 21  1  0
 21  9  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24284

> <plate>
PLATE 011

> <well>
D7

> <supplier_cmpd_name>
Acacetin

> <ctcr_id>
2484

> <supplier_cmpd_id>
T3981

> <smiles>
COc1ccc(cc1)C2=CC(=O)c3c(O)cc(O)cc3O2

> <pd_targets>
{HIF1A,CYP1A1,XDH,MAPT,KMT2A,MEN1,CYP2C9,CDK8,MAOA,MAOB,CYP1B1,RORC,CYP1A2,CYP2C19,TP53,CYP3A4,ALDH1A1,MAPK10,MAPK1,CDK9,IP6K2,EGFR,LMNA,RAB9A,SMN1,CYP2D6,TDP1,NPC1,MAPK14,KCNA5,KCND3,KCNE1,KCNQ1,KCNH
2}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Other cytosolic protein","Epigenetic regulator","Other nuclear protein",Transporter,"Ion channel","Cytochrome P450",Oxidoreductase,Reader,Kinase,"Nuclear receptor",Tran
sferase,Hydrolase,"Voltage-gated ion channel","Cytochrome P450 family 1",Bromodomain,"Cytochrome P450 family 2","Protein Kinase","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","Meth
yl-lysine/arginine binding protein","Potassium channels","Cytochrome P450 family 1A","Cytochrome P450 family 2C","CMGC protein kinase group","Cytochrome P450 family 1B","Nuclear hormone receptor subfa
mily 1 group F","Cytochrome P450 family 3A","TK protein kinase group","Tudor domain","Cytochrome P450 family 2D","Voltage-gated potassium channel","Cytochrome P450 1A1","Cytochrome P450 2C9","CMGC pro
tein kinase CDK family","Cytochrome P450 1B1","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 2C19","Cytochrome P450 3A4","CMGC protein kinase MAPK family","Tyrosine protein k
inase EGFR family","Cytochrome P450 2D6","CMGC protein kinase CDK8 subfamily","CMGC protein kinase JNK subfamily","CMGC protein kinase ERK1","CMGC protein kinase CDK9 subfamily","CMGC protein kinase p
38 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Ion channels","Cytochrome P450","1.-.-.- Oxidoreductases","Kinases (EC 2.7.x.x)","Catecholamine turnover","Nuclear hormone receptors","Catalytic receptors","SLC superf
amily of solute carriers","Voltage-gated ion channels","CYP1 family","CYP2 family: drug metabolising subset","CMGC: Containing CDK",MAPK,GSK3,"CLK families","1F. Retinoic acid-related orphans","CYP3 f
amily","Receptor kinases","SLC65 NPC-type cholesterol transporters","Potassium channels","Cyclin-dependent kinase (CDK) family","Mitogen-activated protein kinases (MAP kinases)","TK: Tyrosine kinase",
"Voltage-gated potassium channels","CDK8 subfamily","JNK subfamily","ERK subfamily","CDK9 subfamily","Receptor tyrosine kinases (RTKs)","p38 subfamily","Type I RTKs: ErbB (epidermal growth factor) rec
eptor family"}

> <pathway_reactome>
{"Cellular responses to external stimuli",Metabolism,"Neuronal System",Disease,"Gene expression (Transcription)","Cell Cycle","Immune System","Signal Transduction","Metabolism of RNA","DNA Repair","Tr
ansport of small molecules","Muscle contraction","Cellular responses to stress","Biological oxidations","Metabolism of nucleotides","Transmission across Chemical Synapses","Diseases of signal transduc
tion by growth factor receptors and second messengers","RNA Polymerase II Transcription","Cell Cycle Checkpoints","Metabolism of lipids","Innate Immune System","Infectious disease","Cytokine Signaling
 in Immune system","Signaling by GPCR",Mitotic,"Signaling by Rho GTPases","Metabolism of non-coding RNA","DNA Double-Strand Break Repair","Plasma lipoprotein assembly",remodeling,"and clearance","Pota
ssium Channels","Cardiac conduction","Cellular response to hypoxia","Phase I - Functionalization of compounds","Nucleobase catabolism","Neurotransmitter receptors and postsynaptic signal transmission"
,"Signaling by NOTCH1 in Cancer","Generic Transcription Pathway","G1/S DNA Damage Checkpoints","Biosynthesis of specialized proresolving mediators (SPMs)","Toll-like Receptor Cascades","HIV Infection"
,"Interferon Signaling","GPCR downstream signalling","M Phase","Rho GTPase cycle","snRNP Assembly","Nonhomologous End-Joining (NHEJ)","Plasma lipoprotein clearance","Voltage gated Potassium channels",
"Phase 1 - inactivation of fast Na+ channels","Phase 3 - rapid repolarisation","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Cytochrome P450 - arranged by substrate type"
,"Purine catabolism","Activation of NMDA receptors and postsynaptic events","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Amine Oxidase reactions","Transcriptional regulation by RUNX3","p53-
Dependent G1/S DNA damage checkpoint","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Toll Like Receptor 5 (TLR5) Cascade","HIV Life Cycle","Interferon alpha/beta signaling","G alpha (q) signa
lling events","Mitotic Metaphase and Anaphase","RHOBTB GTPase Cycle","LDL clearance",Xenobiotics,"Post NMDA receptor activation events","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","Bioge
nic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Endogenous sterols","RUNX3 Regulates Immune Response and Cell Migration","p53-Dependent G1 DNA Damage Response","Biosynthesis of m
aresins","MyD88 cascade initiated on plasma membrane","Late Phase of HIV Life Cycle","Gastrin-CREB signalling pathway via PKC and MAPK","Mitotic Anaphase","RHOBTB3 ATPase cycle","Activation of AMPK do
wnstream of NMDARs","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Stabilization of p53","Biosynthesis of maresin-like SPMs","MAP kinase activation","Transcript
ion of the HIV genome","EGFR Transactivation by Gastrin","Nuclear Envelope (NE) Reassembly","Autodegradation of the E3 ubiquitin ligase COP1","MAPK targets/ Nuclear events mediated by MAP kinases","HI
V Transcription Elongation","Initiation of Nuclear Envelope (NE) Reformation","Activation of the AP-1 family of transcription factors","ERK/MAPK targets","Tat-mediated elongation of the HIV-1 transcri
pt","ERKs are inactivated","Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{acacetin,480-44-4,480444,Linarigenin,"5,7-Dihydroxy-4'-methoxyflavone","5,7Dihydroxy4'methoxyflavone",4'-Methoxyapigenin,4'Methoxyapigenin,Buddleoflavonol,Acacetine,Linarisenin,"5,7-Dihydroxy-2-(4-me
thoxyphenyl)-4H-chromen-4-one","5,7Dihydroxy2(4methoxyphenyl)4Hchromen4one","Apigenin 4'-methyl ether","Apigenin 4'methyl ether",Akatsetin,"5,7-Dioxy-4'-methoxyflavone","5,7Dioxy4'methoxyflavone",Apis
,T3981,200499,Acacetin,ACACETIN}

> <pdid>
PD037100

> <targets>
{}

> <classes>
{antioxidant,"spasmolytic agent",antiinflammatory}

> <pubchem_cids>
{5280442}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -3.8976    0.7553    0.0000 O   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -3.8912    5.2578    0.0000 C   0  0
   -5.1876    6.0124    0.0000 C   0  0
   -5.1824    7.5124    0.0000 C   0  0
   -3.8808    8.2579    0.0000 C   0  0
   -3.8756    9.7579    0.0000 O   0  0
   -2.5844    7.5034    0.0000 C   0  0
   -1.2828    8.2489    0.0000 O   0  0
   -2.5896    6.0034    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  2  1  0
  5  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 13  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24285

> <plate>
PLATE 011

> <well>
D8

> <supplier_cmpd_name>
Butein

> <ctcr_id>
7365

> <supplier_cmpd_id>
T6427

> <smiles>
Oc1ccc(c(O)c1)C(=O)\C=C\c2ccc(O)c(O)c2

> <pd_targets>
{FABI,EGFR,SRC,ACE,HSD17B2,XDH,POL,AKR1B1,CDK2,BACE1,ALOX5,PTGS1,PTGS2,NFKB1,NFKB2,RELA}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein",Kinase,Protease,Oxidoreductase,Hydrolase,"Protein Kinase","Metallo protease","Aspartic protease","TK protein kinase group","Metallo protease MAE clan","CMGC protein k
inase group","Aspartic protease AA clan","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Src family","Metallo protease M2 family","CMGC protein kinase CDK family","Aspartic protease A1A
 subfamily","CMGC protein kinase CDC2 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Peptidases and proteinases","1.-.-.- Oxidoreductases","Kinases (EC 2.7.x.x)","Eicosanoid turnover","Receptor kinases","MA: Metallo (M) Peptidases","CMGC: Cont
aining CDK",MAPK,GSK3,"CLK families","AA: Aspartic (A) Peptidases",Lipoxygenases,"TK: Tyrosine kinase","M2: Angiotensin-converting  (ACE and ACE2)","Cyclin-dependent kinase (CDK) family","A1: Pepsin",
"Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","CDK1 subfamily","Type I RTKs: ErbB (epidermal growth factor) receptor family","Src family"}

> <pathway_reactome>
{"Signal Transduction","Metabolism of proteins",Metabolism,"Gene expression (Transcription)","Signaling by GPCR","Signaling by Receptor Tyrosine Kinases","Peptide hormone metabolism","Metabolism of li
pids","Metabolism of nucleotides","RNA Polymerase II Transcription","Amyloid fiber formation","GPCR downstream signalling","Signaling by NTRKs","Metabolism of Angiotensinogen to Angiotensins","Metabol
ism of steroids","Nucleobase catabolism","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","G alpha (q) signalling events","Signaling by NTRK1 (TRKA)","Metabo
lism of steroid hormones","Purine catabolism","Transcriptional Regulation by TP53","Biosynthesis of DPA-derived SPMs","Gastrin-CREB signalling pathway via PKC and MAPK","Signalling to ERKs","Estrogen 
biosynthesis","Pregnenolone biosynthesis","Regulation of TP53 Activity","Biosynthesis of DPAn-3 SPMs","EGFR Transactivation by Gastrin","Signalling to RAS","Regulation of TP53 Expression and Degradati
on","Biosynthesis of DPAn-3-derived 13-series resolvins","p38MAPK events","Regulation of TP53 Degradation"}

> <broad_targets>
{ACE}

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

> <synonyms>
{butein,487-52-5,487525,"2',3,4,4'-Tetrahydroxychalcone","2',3,4,4'Tetrahydroxychalcone","2',4',3,4-Tetrahydroxychalcone","2',4',3,4Tetrahydroxychalcone","3,4,2',4'-Tetrahydroxychalcone","3,4,2',4'Tet
rahydroxychalcone",UNII-4WVS5M0LGF,UNII4WVS5M0LGF,"(E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one","(E)1(2,4dihydroxyphenyl)3(3,4dihydroxyphenyl)prop2en1one",4WVS5M0LGF,CHEBI:3237,
CHEMBL128000,(2E)-1-(2,(2E)1(2,4-d,4d,T6427,S8036,Butein}

> <pdid>
PD010472

> <targets>
{EGFR}

> <classes>
{}

> <pubchem_cids>
{5281222}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -6.4995    5.2432    0.0000 O   0  0
   -9.0975    0.7432    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 15 17  1  0
 13 18  1  0
  4 19  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24286

> <plate>
PLATE 011

> <well>
D9

> <supplier_cmpd_name>
Rhapontigenin

> <ctcr_id>
11809

> <supplier_cmpd_id>
T3776

> <smiles>
COc1c(cc(cc1)/C=C/c1cc(cc(c1)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Rhapontigenin,500-65-2,500652,Protigenin,"(E)-5-(3-Hydroxy-4-methoxystyryl)benzene-1,3-diol","(E)5(3Hydroxy4methoxystyryl)benzene1,3diol",CHEMBL113029,SCHEMBL1486816,HMS3648K18,"4-Methoxystilbene-3,3
',5'-triol","4Methoxystilbene3,3',5'triol",AMY40675,BCP15039,HY-N2229,HYN2229,2027AH,MFCD00017718,s9163,ZINC26981407,AKOS015915122,AC,T3776}

> <pdid>
PD021441

> <targets>
{CYP1A1,Bacterial,Cytochrome P450,Fungal}

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

> <pubchem_cids>
{5320954}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 24 26  0  0  1  0            999 V2000
    1.7044    2.3130    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0  2  0  0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 C   0  0  2  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0  1  0  0  0
    1.3092    5.2494    0.0000 C   0  0  1  0  0  0
    2.6108    5.9949    0.0000 C   0  0  2  0  0  0
    3.9072    5.2405    0.0000 C   0  0  1  0  0  0
    3.9020    3.7405    0.0000 C   0  0  2  0  0  0
    2.6004    2.9949    0.0000 O   0  0
    5.2008    2.9882    0.0000 C   0  0
    6.5013    3.7356    0.0000 O   0  0
    5.2088    5.9860    0.0000 O   0  0
    2.6160    7.4949    0.0000 O   0  0
    0.0127    6.0039    0.0000 O   0  0
    3.1882   -2.6401    0.0000 O   0  0
    4.1964    1.5037    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  5  1  6
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
  5 10  1  6
  7 11  1  1
 12 11  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 16 18  1  1
 18 19  1  0
 15 20  1  6
 14 21  1  1
 13 22  1  6
  4 23  1  1
  2 24  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24287

> <plate>
PLATE 011

> <well>
D10

> <supplier_cmpd_name>
Ajugol

> <ctcr_id>
13370

> <supplier_cmpd_id>
T3792

> <smiles>
C[C@@]1(C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Ajugol,Leonuride,52949-83-4,52949834,SCHEMBL4604126,CHEMBL3810218,HY-N0914,HYN0914,MFCD28902296,s9119,ZINC28536379,AKOS030526836,CCG-268007,CCG268007,CS-4174,CS4174,T3792}

> <pdid>
PD087348

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{6325127}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 18 20  0  0  1  0            999 V2000
    6.4995   -3.7442    0.0000 O   0  0
    5.1993   -2.9963    0.0000 C   0  0
    3.9014   -3.7484    0.0000 C   0  0
    2.6012   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.8967   -0.7484    0.0000 C   0  0
    5.1969   -1.4963    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  8  5  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 11  1  0
 17 18  1  0
 18  8  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24288

> <plate>
PLATE 011

> <well>
D11

> <supplier_cmpd_name>
Equol

> <ctcr_id>
7209

> <supplier_cmpd_id>
T6491

> <smiles>
Oc1ccc(cc1)[C@H]2COc3cc(O)ccc3C2

> <pd_targets>
{AR,ESR2}

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

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

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

> <broad_targets>
{ESR1,ESR2}

> <broad_moa>
{"estrogen receptor agonist"}

> <synonyms>
{Equol,531-95-3,531953,(S)-3-(4-Hydroxyphenyl)chroman-7-ol,(S)3(4Hydroxyphenyl)chroman7ol,(S)-Equol,(S)Equol,(-)-(S)-Equol,()(S)Equol,(-)-Equol,()Equol,S-Equol,SEquol,"(S)-3,4-Dihydro-3-(4-hydroxyphen
yl)-2H-1-benzopyran-7-ol","(S)3,4Dihydro3(4hydroxyphenyl)2H1benzopyran7ol","4',7-Isoflavandiol","4',7Isoflavandiol","4',7-Dihydroxyisoflavan","4',7Dihydroxyisoflavan",UNII-2T6D2HPX7Q,UNII2T6D2HPX7Q,2H
-1-Benzopyran-7-ol,2H1Benzopyran7ol,3,4-dihydro,4dihydro,S2450}

> <pdid>
PD010715

> <targets>
{"Estrogen/progestogen Receptor"}

> <classes>
{"Endocrinology & Hormones"}

> <pubchem_cids>
{91469}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 23 22  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   20.7998    0.0000    0.0000 C   0  0
   22.0998    0.7500    0.0000 C   0  0
   23.3998    0.0000    0.0000 C   0  0
   24.6998    0.7500    0.0000 C   0  0
   25.9998    0.0000    0.0000 C   0  0
   27.2998    0.7500    0.0000 C   0  0
   28.5991    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24289

> <plate>
PLATE 011

> <well>
E2

> <supplier_cmpd_name>
1-Octacosanol

> <ctcr_id>
1405

> <supplier_cmpd_id>
T3761

> <smiles>
CCCCCCCCCCCCCCCCCCCCCCO

> <pd_targets>
{GB,GC,GD,GE,GG,GH,GI,GJ,GK,GL,GM,GN,LMNA,KMT2A,MEN1,FTL,ALDH1A1,HSD17B10,GJB4,GJE1,GJB7,GJD4,GJB2,GJA1,GJC1,GJB6,GJC3,GJA3,GJC2,GJA8,GJA9,GJA10,GJB3,GJB5,GJD3,GJB1,GJD2,GJA4,GJA5}

> <pathway_gtopdb>
{"Surface antigen","Other nuclear protein","Epigenetic regulator",Reader,Bromodomain,"Unclassified protein",Enzyme,Oxidoreductase}

> <pathway_chembl>
{"Ion channels","Other ion channels","Connexins and Pannexins"}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation","Vesicle-mediated transport","M
embrane Trafficking","trans-Golgi Network Vesicle Budding","Golgi Associated Vesicle Biogenesis",Metabolism,"Biological oxidations","Metabolism of amino acids and derivatives","Phase I - Functionaliza
tion of compounds","Branched-chain amino acid catabolism","Gap junction trafficking and regulation","Ethanol oxidation","Gap junction trafficking","Gap junction assembly","Oligomerization of connexins
 into connexons","Transport of connexons to the plasma membrane","Microtubule-dependent trafficking of connexons from Golgi to the plasma membrane"}

> <broad_targets>
{GJA1,GJA10,GJA3,GJA4,GJA5,GJA8,GJA9,GJB1,GJB2,GJB3,GJB4,GJB5,GJB6,GJB7,GJC1,GJC2,GJC3,GJD2,GJD3,GJD4,GJE1}

> <broad_moa>
{}

> <synonyms>
{1-DOCOSANOL,1DOCOSANOL,Docosanol,docosan-1-ol,docosan1ol,"Behenyl alcohol",661-19-8,661198,"Behenic alcohol",Abreva,n-Docosanol,nDocosanol,"Docosyl alcohol",Tadenan,Lidavol,"Lanette 22",Lidakol,"Sten
ol 1822","Stenol 1822A","Docosanol (USAN)","Nacol 22-97","Nacol 2297","IK 2","NAA 422","NSC 8407",3,T0884,T3761,T3252,T3764,1505729,1-Octacosanol,Triacontanol,Miraculan,DOCOSANOL}

> <pdid>
PD000308

> <targets>
{}

> <classes>
{antiviral}

> <pubchem_cids>
{12620}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 36 40  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0  1  0  0  0
   -5.1961   -1.5000    0.0000 C   0  0  1  0  0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -7.7942   -1.5000    0.0000 C   0  0
   -7.7942   -3.0000    0.0000 C   0  0  2  0  0  0
   -6.4952   -3.7500    0.0000 C   0  0  2  0  0  0
   -6.4952   -5.2500    0.0000 C   0  0
   -7.7942   -6.0000    0.0000 C   0  0
   -9.0932   -5.2501    0.0000 C   0  0  1  0  0  0
   -9.0933   -3.7501    0.0000 C   0  0
   -9.0579   -2.2505    0.0000 C   0  0
  -10.3743   -4.5304    0.0000 C   0  0
  -10.3915   -6.0031    0.0000 O   0  0
  -11.6932   -5.2562    0.0000 C   0  0
  -12.9907   -6.0089    0.0000 O   0  0
  -11.6968   -3.7562    0.0000 C   0  0
   -5.1961   -4.5000    0.0000 C   0  0
   -5.1962   -0.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 C   0  0
   -4.7631   -0.2500    0.0000 C   0  0
   -2.5988   -0.0004    0.0000 C   0  0
   -2.5994   -1.0004    0.0000 O   0  0
   -3.4647    0.4998    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 12 11  1  6
 12 13  1  0
 13  8  1  0
 13 14  1  0
 14 15  1  0
 16 15  1  6
 16 17  1  0
 17 12  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 21 22  1  0
 21 23  1  0
 20 24  1  6
 24 25  1  0
 25 26  2  0
 25 27  1  0
 17 28  1  6
 13 29  1  6
 30  9  1  1
 30  5  1  0
 30 31  1  0
 31  2  1  0
 31 32  1  6
  8 33  1  1
  5 34  1  6
 34 35  2  0
 34 36  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24290

> <plate>
PLATE 011

> <well>
E3

> <supplier_cmpd_name>
Acetylursolic acid

> <ctcr_id>
12023

> <supplier_cmpd_id>
T3819

> <smiles>
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]3[C@@]4(CC[C@@H](C3(C)C)OC(=O)C)C)C)[C@@H]2[C@H]1C)C)C(=O)O

> <pd_targets>
{POLB,RECQL,RORC,SKA}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Nuclear receptor",Kinase,"Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3"}

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

> <pathway_reactome>
{"DNA Repair","Gene expression (Transcription)","Base Excision Repair","RNA Polymerase II Transcription","Resolution of Abasic Sites (AP sites)","Generic Transcription Pathway","Resolution of AP sites
 via the multiple-nucleotide patch replacement pathway","Transcriptional regulation by RUNX3","PCNA-Dependent Long Patch Base Excision Repair","RUNX3 Regulates Immune Response and Cell Migration"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Acetylursolic acid","Ursolic acid acetate",7372-30-7,7372307,CHEMBL410525,"3-Acetylursolic Acid","3Acetylursolic Acid","Urs-12-en-28-oic acid, 3-(acetyloxy)-, (3beta)-","Urs12en28oic acid, 3(acetylo
xy), (3beta)","O-acetylursolic acid","Oacetylursolic acid","Uosolic acid acetate","3-o-acetylursolic acid","3oacetylursolic acid",3Beta-O-Acetylursolic,3BetaOAcetylursolic,T3819}

> <pdid>
PD065202

> <targets>
{AChE}

> <classes>
{Neuroscience}

> <pubchem_cids>
{6475119}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 13 14  0  0  0  0            999 V2000
   -1.2250   -6.6252    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 N   0  0
    1.2443   -5.8182    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  5  1  0
 13  8  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24291

> <plate>
PLATE 011

> <well>
E4

> <supplier_cmpd_name>
Gramine

> <ctcr_id>
1476

> <supplier_cmpd_id>
T6519

> <smiles>
CN(C)Cc1c[nH]c2ccccc12

> <pd_targets>
{KMT2A,MEN1,LEF,CYP2D6,HSD17B10,CYP2C19,ALDH1A1,CYP3A4,KDM4E,TSHR}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Membrane receptor",Reader,Protease,"Cytochrome P450",Oxidoreductase,Eraser,"Family A G protein-coupled receptor",Bromodomain,"Metallo protease","Cytochrome P450 family 
2","Cytochrome P450 family 3","Lysine demethylase","Peptide receptor (family A GPCR)","Metallo protease MAE clan","Cytochrome P450 family 2D","Cytochrome P450 family 2C","Cytochrome P450 family 3A","J
umonji domain-containing","Glycohormone receptor","Metallo protease M34 family","Cytochrome P450 2D6","Cytochrome P450 2C19","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Chromatin modifying enzymes","G protein-coupled receptors","CYP2 family: drug metabolising subset","CYP3 family","1.14.11.- Histone demethylases","Glycoprotein ho
rmone receptors"}

> <pathway_reactome>
{Disease,Metabolism,"Infectious disease","Biological oxidations","Metabolism of amino acids and derivatives","Metabolism of lipids","Uptake and actions of bacterial toxins","Phase I - Functionalizatio
n of compounds","Branched-chain amino acid catabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Leishmania infection","Uptake and function of anthrax toxins","Cytochrome P450 - arr
anged by substrate type","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival",Xenobiotics,"Biosynthesis of maresins","Anti-inflammatory response favouring L
eishmania parasite infection","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{}

> <broad_moa>
{"norepinephrine reputake inhibitor"}

> <synonyms>
{Gramine,87-52-5,87525,3-(Dimethylaminomethyl)indole,3(Dimethylaminomethyl)indole,Donaxine,Donaxin,Gramin,"1H-Indole-3-methanamine, N,N-dimethyl-","1HIndole3methanamine, N,Ndimethyl","1-(1H-indol-3-yl
)-N,N-dimethylmethanamine","1(1Hindol3yl)N,Ndimethylmethanamine",beta-Dimethylaminomethylindole,betaDimethylaminomethylindole,Indol-3-ylmethyldimethylamine,Indol3ylmethyldimethylamine,"NSC 16892",(1H-
Indol-3-ylmethyl),(1HIndol3ylmethyl),T6519,S2304}

> <pdid>
PD000681

> <targets>
{Others,Adiponectin Receptor,Adrenergic Receptor,Reverse Transcriptase}

> <classes>
{Others,Anti-infection,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{6890}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 43 48  0  0  0  0            999 V2000
    9.0976   -1.9616    0.0000 Br  0  0
   -3.7811    0.2108    0.0000 C   0  0
   -2.4780    0.9537    0.0000 C   0  0
   -1.1701    0.1892    0.0000 N   0  0
   -2.1650   -1.4293    0.0000 C   0  0
   -1.1841   -1.1841    0.0000 C   0  0
   -2.2982   -0.5465    0.0000 C   0  0
   -2.3052    0.7287    0.0000 C   0  0
   -1.1981    1.3733    0.0000 C   0  0
   -1.2076    2.8762    0.0000 O   0  0
   -2.5109    3.6188    0.0000 C   0  0
   -0.0841    0.7357    0.0000 C   0  0
   -0.0771   -0.5325    0.0000 C   0  0
    0.6796   -1.2822    0.0000 C   0  0
    1.9058   -1.0650    0.0000 C   0  0
   -0.0841    1.8497    0.0000 C   0  0
    2.4944    0.0841    0.0000 C   0  0
    3.7062   -0.8000    0.0000 O   0  0
    4.4632    2.0459    0.0000 C   0  0
    4.1059    3.2791    0.0000 C   0  0
    5.1426    4.3528    0.0000 O   0  0
    6.5968    3.9849    0.0000 C   0  0
    1.6536    3.2791    0.0000 C   0  0
    0.5255    2.7396    0.0000 C   0  0
    0.6937    1.5064    0.0000 C   0  0
    1.9198    1.2752    0.0000 C   0  0
    1.2787    2.6313    0.0000 O   0  0
    2.5224    2.3752    0.0000 C   0  0
    3.9889    2.0555    0.0000 O   0  0
    4.4459    0.6268    0.0000 C   0  0
   -2.6667   -1.4619    0.0000 O   0  0
   -3.1547   -2.8811    0.0000 C   0  0
   -2.1698   -4.0125    0.0000 O   0  0
   -4.6277   -3.1690    0.0000 C   0  0
   -5.6107   -2.0360    0.0000 C   0  0
   -7.0834   -2.3207    0.0000 C   0  0
   -7.5732   -3.7385    0.0000 C   0  0
   -6.5902   -4.8716    0.0000 C   0  0
   -5.1175   -4.5868    0.0000 C   0  0
   -4.1364   -5.7226    0.0000 N   0  0
   -4.6285   -7.1404    0.0000 C   0  0
   -3.6479   -8.2755    0.0000 O   0  0
   -6.1017   -7.4225    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13  6  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16  4  1  0
 16 12  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 12  1  0
 25 26  1  0
 26 17  1  0
 26 27  1  0
 26 28  1  0
 28 23  1  0
 28 29  1  0
 29 30  1  0
  6 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 34  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24292

> <plate>
PLATE 011

> <well>
E5

> <supplier_cmpd_name>
Lappaconite HBr

> <ctcr_id>
635

> <supplier_cmpd_id>
T6560

> <smiles>
Br.CCN1CC2(CCC(OC)C34C2CC(C13)C5(O)CC(OC)C6CC4C5(O)C6OC)OC(=O)c7ccccc7NC(=O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"sodium channel blocker"}

> <synonyms>
{"Lappaconitine hydrobromide",97792-45-5,97792455,"Lappaconite HBr","Lappaconite Hydrobromide","Lappaconitine hydrobromide;Allapinin",BCP27654,CA0154,DB-057685,DB057685,T2806,T6560,S2387,Lappaconitine
}

> <pdid>
PD050065

> <targets>
{Others,P2X Receptor}

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

> <pubchem_cids>
{19429219}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 71 80  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.2503    1.9635    0.0000 O   0  0
   -3.6769    1.5000    0.0000 C   0  0
   -5.1014    1.9635    0.0000 C   0  0
   -5.9830    0.7500    0.0000 C   0  0
   -7.4684    0.5830    0.0000 C   0  0
   -8.3544    1.7935    0.0000 C   0  0
   -9.8456    1.6315    0.0000 C   0  0
  -10.4509    0.2591    0.0000 C   0  0
  -11.9421    0.0971    0.0000 C   0  0
  -12.5474   -1.2754    0.0000 C   0  0
  -11.6615   -2.4858    0.0000 C   0  0
  -10.1703   -2.3238    0.0000 C   0  0
   -9.5650   -0.9514    0.0000 C   0  0
   -8.6791   -2.1618    0.0000 C   0  0
   -8.0737   -0.7894    0.0000 C   0  0
   -7.1878   -1.9998    0.0000 C   0  0
   -5.6966   -1.8378    0.0000 C   0  0
   -5.1013   -0.4636    0.0000 C   0  0
   -4.0918   -1.5729    0.0000 C   0  0
   -3.6769    0.0000    0.0000 C   0  0
   -2.2503   -0.4635    0.0000 C   0  0
   -1.8129   -1.8983    0.0000 C   0  0
  -14.0392   -1.4406    0.0000 O   0  0
  -14.6428   -2.8146    0.0000 C   0  0
  -13.7528   -4.0221    0.0000 O   0  0
  -14.3533   -5.3966    0.0000 C   0  0
  -13.4603   -6.6028    0.0000 C   0  0
  -11.9698   -6.4335    0.0000 O   0  0
  -15.8440   -5.5638    0.0000 C   0  0
  -16.4477   -6.9378    0.0000 O   0  0
  -17.9394   -7.1029    0.0000 C   0  0
  -18.8254   -5.8925    0.0000 O   0  0
  -20.3167   -6.0545    0.0000 C   0  0
  -21.2026   -4.8441    0.0000 C   0  0
  -20.9220   -7.4269    0.0000 C   0  0
  -22.4137   -7.5921    0.0000 O   0  0
  -23.0174   -8.9662    0.0000 C   0  0
  -22.1273  -10.1736    0.0000 O   0  0
  -22.7279  -11.5482    0.0000 C   0  0
  -21.8378  -12.7555    0.0000 C   0  0
  -24.2185  -11.7153    0.0000 C   0  0
  -24.8191  -13.0898    0.0000 O   0  0
  -25.1086  -10.5079    0.0000 C   0  0
  -26.5993  -10.6751    0.0000 O   0  0
  -24.5081   -9.1334    0.0000 C   0  0
  -25.3982   -7.9261    0.0000 O   0  0
  -20.0361   -8.6374    0.0000 C   0  0
  -20.6414  -10.0098    0.0000 O   0  0
  -18.5448   -8.4754    0.0000 C   0  0
  -17.6590   -9.6858    0.0000 O   0  0
  -16.7341   -4.3564    0.0000 C   0  0
  -18.2247   -4.5236    0.0000 O   0  0
  -16.1335   -2.9819    0.0000 C   0  0
  -17.0217   -1.7720    0.0000 O   0  0
  -16.4189   -0.3976    0.0000 C   0  0
  -14.9276   -0.2354    0.0000 O   0  0
  -14.3223    1.1370    0.0000 C   0  0
  -12.8311    1.2991    0.0000 C   0  0
  -15.2083    2.3474    0.0000 C   0  0
  -14.6030    3.7199    0.0000 O   0  0
  -16.6995    2.1854    0.0000 C   0  0
  -17.5855    3.3958    0.0000 O   0  0
  -17.3048    0.8129    0.0000 C   0  0
  -18.7960    0.6509    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 20 21  1  0
 20 22  1  0
 22 12  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 11  1  0
 25 26  1  0
 25 27  1  0
 27  9  1  0
 27 28  1  0
 28  5  1  0
 28 29  1  0
 17 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  1  0
 52 44  1  0
 52 53  1  0
 42 54  1  0
 54 55  1  0
 54 56  1  0
 56 38  1  0
 56 57  1  0
 36 58  1  0
 58 59  1  0
 58 60  1  0
 60 31  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 64 66  1  0
 66 67  1  0
 66 68  1  0
 68 69  1  0
 68 70  1  0
 70 62  1  0
 70 71  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24293

> <plate>
PLATE 011

> <well>
E6

> <supplier_cmpd_name>
Polyphyllin B

> <ctcr_id>
5031

> <supplier_cmpd_id>
T3519

> <smiles>
CC1CCC2(OC1)OC3CC4C5CC=C6CC(CCC6(C)C5CCC4(C)C3C2C)OC7OC(CO)C(OC8OC(C)C(OC9OC(C)C(O)C(O)C9O)C(O)C8O)C(O)C7OC%10OC(C)C(O)C(O)C%10O

> <pd_targets>
{CXCR3,SLCO1B3}

> <pathway_gtopdb>
{"Membrane receptor",Transporter,"Family A G protein-coupled receptor","Electrochemical transporter","Peptide receptor (family A GPCR)","SLC superfamily of solute carriers","Chemokine receptor","SLC21
/SLCO family of organic anion transporting polypeptides","CXC chemokine receptor"}

> <pathway_chembl>
{Receptors,Transporters,"G protein-coupled receptors","SLC superfamily of solute carriers","Chemokine receptors","SLCO family of organic anion transporting polypeptides"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Signaling by GPCR","Metabolism of lipids","GPCR ligand binding","Metabolism of steroids","Class A/1 (Rhodopsin-like receptors)","Bile acid and bile salt metabolism",
"Peptide ligand-binding receptors","Recycling of bile acids and salts","Chemokine receptors bind chemokines"}

> <broad_targets>
{CXCR3}

> <broad_moa>
{"apoptosis stimulant"}

> <synonyms>
{"Polyphyllin B",50773-42-7,50773427,"Formosanin C","DIOSGENIN TETRAGLYCOSIDE",NSC306864,CHEMBL2004307,DTXSID50965019,NSC-306864,LS-15499,LS15499,NCI60_002618,NCI60002618,NCI60-002618,"NCI60 002618",F
T-0776309,FT0776309,T3519,"NSC 306864"}

> <pdid>
PD011219

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{328441}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8983    0.7459    0.0000 O   0  0
   -2.6030    2.9977    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  6  9  1  0
  9 10  2  0
  9 11  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24294

> <plate>
PLATE 011

> <well>
E7

> <supplier_cmpd_name>
4-Methoxybenzoic acid

> <ctcr_id>
12144

> <supplier_cmpd_id>
TCS0862

> <smiles>
COC1=CC=C(C=C1)C(=O)O

> <pd_targets>
{CA2,CA1}

> <pathway_gtopdb>
{Enzyme,Lyase}

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

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

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"METHOXYBENZOIC ACI",ZINC332748,"4-METHOXYBENZOIC ACID","4METHOXYBENZOIC ACID","p-Anisic acid","pAnisic acid",100-09-4,100094,"ANISIC ACID","p-Methoxybenzoic acid","pMethoxybenzoic acid","4-Anisic ac
id","4Anisic acid","Benzoic acid, 4-methoxy-","Benzoic acid, 4methoxy","Draconic acid","para-anisic acid","paraanisic acid","P-Methoxy Benzoic Acid","PMethoxy Benzoic Acid","ANISIC ACID, PARA",4-metho
xy,4methoxy,TCS0862,"4-Methoxybenzoic acid"}

> <pdid>
PD007634

> <targets>
{antibacterial}

> <classes>
{Immunology/Inflammation,Microbiology&Virology}

> <pubchem_cids>
{7478}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 10  9  0  0  1  0            999 V2000
    0.0007    0.0004    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0  1  0  0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0  2  0  0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0  1  0  0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  6
  5  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24296

> <plate>
PLATE 011

> <well>
E9

> <supplier_cmpd_name>
D-Arabinose

> <ctcr_id>
6136

> <supplier_cmpd_id>
T2S0461

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

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{88673-EP2275417A2,88673EP2275417A2,88673-EP2284162A2,88673EP2284162A2,88673-EP2284163A2,88673EP2284163A2,88673-EP2301533A1,88673EP2301533A1,88673-EP2301919A1,88673EP2301919A1,88673-EP2305825A1,88673E
P2305825A1,DL-Xylose,DLXylose,aldehydo-D-xylose,aldehydoDxylose,(D)-XYLOSE,(D)XYLOSE,"(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal","(2R,3S,4R)2,3,4,5tetrahydroxypentanal",(+)-Xylose,(+)Xylose,D-xylo-pento
se,Dxylopentose,"Xylose (VAN)",41247-05-6,41247056,"FEMA N",T4786,T4882,T2S0461,T0032,1300048,D-(-)-Ribose,DL-Arabinose,D-Arabinose,XYLOSE}

> <pdid>
PD144372

> <targets>
{}

> <classes>
{"diagnostic aid"}

> <pubchem_cids>
{644160}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 20 20  0  0  0  0            999 V2000
    7.7794  -12.0187    0.0000 C   0  0
    7.7815  -10.5187    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 12  1  0
 16 18  1  0
 15 19  1  0
 14 20  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24297

> <plate>
PLATE 011

> <well>
E10

> <supplier_cmpd_name>
Octyl gallate

> <ctcr_id>
12380

> <supplier_cmpd_id>
T2S1865

> <smiles>
CCCCCCCCOC(=O)C1=CC(=C(C(=C1)O)O)O

> <pd_targets>
{ESR1,SQLE}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Nuclear receptor",Oxidoreductase,"Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group A","Nuclear hormone receptor subfamily 3 group A mem
ber 1"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Lanosterol biosynthesis pathway","Steroid hormone receptors","3A. Estrogen receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"RNA Polymerase II Transcription","Metabolism of lipids","Generic Transcription Pathway","Metabolism of steroids","Transcriptional regulation by RUNX1","R
egulation of cholesterol biosynthesis by SREBP (SREBF)","RUNX1 regulates estrogen receptor mediated transcription","Activation of gene expression by SREBF (SREBP)"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Octyl gallate",1034-01-1,1034011,"Octyl 3,4,5-trihydroxybenzoate","Octyl 3,4,5trihydroxybenzoate","n-Octyl gallate","nOctyl gallate","Progallin O","Stabilizer GA 8",n-Octylgallate,nOctylgallate,"Gal
lic acid n-octyl ester","Gallic acid noctyl ester","Gallic acid octyl ester","Gallic acid, octyl ester","BENZOIC ACID",3,4,5-TRIHYDROXY-,5TRIHYDROXY,T2S1865}

> <pdid>
PD087959

> <targets>
{Antioxidant,Antifungal,Bacterial,HSV,Influenza Virus,Reactive Oxygen Species}

> <classes>
{oxidation-reduction,Microbiology&virology,Anti-infection,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{61253}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -5.1961   -6.0000    0.0000 C   0  0
   -6.4952   -5.2500    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 C   0  0
   -6.4584   -6.7496    0.0000 C   0  0
   -7.7587   -4.4785    0.0000 C   0  0
   -7.7593   -2.9776    0.0000 C   0  0
   -9.0589   -2.2270    0.0000 C   0  0
   -9.0595   -0.7261    0.0000 C   0  0
  -10.3584    0.0241    0.0000 C   0  0
   -7.7606    0.0240    0.0000 C   0  0
   -2.5981   -4.5000    0.0000 C   0  0
   -6.4952   -2.2500    0.0000 C   0  0
   -2.5981    0.0000    0.0000 C   0  0
    1.2990   -2.2500    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  2  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 25 27  1  0
 16 28  1  0
 15 29  1  0
 12 30  1  0
  8 31  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24298

> <plate>
PLATE 011

> <well>
E11

> <supplier_cmpd_name>
Shionone

> <ctcr_id>
12944

> <supplier_cmpd_id>
T5S0691

> <smiles>
CC1C(=O)CCC2C1(CCC3C2(CCC4(C3(CCC(C4)(C)CCC=C(C)C)C)C)C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Shionon,BCP15275,DB-050185,DB050185,T5S0691,Shionone}

> <pdid>
PD087700

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{12315506}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4983    0.7413    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  4  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24299

> <plate>
PLATE 011

> <well>
F2

> <supplier_cmpd_name>
Cinnamyl alcohol

> <ctcr_id>
12943

> <supplier_cmpd_id>
T5S1550

> <smiles>
C1=CC=C(C=C1)C=CCO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{3-phenylprop-2-en-1-ol,3phenylprop2en1ol,"2-Propen-1-ol, 3-phenyl-","2Propen1ol, 3phenyl","trans-cinnamic alcohol","transcinnamic alcohol","trans-cinnamyl alcohol","transcinnamyl alcohol",3-phenyl-2-
propene-1-ol,3phenyl2propene1ol,"Styryl alcohol",3-Phenyl-2-propenol,3Phenyl2propenol,DSSTox_CID_21491,DSSToxCID21491,DSSTox-CID-21491,"DSSTox CID 21491",DSSTox_RID_79750,DSSToxRID79750,DSSTox-RID-797
50,"DSSTox RID 79750",DSSTox_GSID_41491,DSSToxGSID41491,DSSTox-GSID-41491,"DSSTox GSID 41491","Phenylallyl alcohol",C,T5S1550,"Cinnamyl alcohol"}

> <pdid>
PD014530

> <targets>
{Others,PPAR}

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

> <pubchem_cids>
{308}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4983    0.7413    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  4  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24300

> <plate>
PLATE 011

> <well>
F3

> <supplier_cmpd_name>
Cinnamaldehyde

> <ctcr_id>
12088

> <supplier_cmpd_id>
T4S1551

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

> <pd_targets>
{ALOX5,RORC,TRPA1,LMNA,FTSZ,XDH,STX1,ALDH1A1,TRPV3}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Ion channel","Other nuclear protein","Other cytosolic protein","Unclassified protein",Oxidoreductase,"Nuclear receptor","Voltage-gated ion channel","Nuclear hormone rec
eptor subfamily 1","Transient receptor potential channel","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Eicosanoid turnover","Nuclear hormone receptors","Voltage-gated ion channels","1.-.-.- Oxidoreductases",Lipoxygenases,"1F. Retinoic acid-related orphans","Transient 
Receptor Potential channels"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Transport of small molecules","Cell Cycle","Metabolism of lipids","RNA Polymerase II Transcription","Ion channel transport",Mitotic,"Metabolism of nucleo
tides","Biological oxidations","Biosynthesis of specialized proresolving mediators (SPMs)","Generic Transcription Pathway","Stimuli-sensing channels","M Phase","Nucleobase catabolism","Phase I - Funct
ionalization of compounds","Biosynthesis of DPA-derived SPMs","Transcriptional regulation by RUNX3","TRP channels","Mitotic Metaphase and Anaphase","Purine catabolism","Ethanol oxidation","Biosynthesi
s of DPAn-3 SPMs","RUNX3 Regulates Immune Response and Cell Migration","Mitotic Anaphase","Biosynthesis of DPAn-3-derived 13-series resolvins","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear
 Envelope (NE) Reformation"}

> <broad_targets>
{TRPA1}

> <broad_moa>
{"aldose reductase inhibitor","TRPV agonist"}

> <synonyms>
{3-phenylprop-2-enal,3phenylprop2enal,3-phenyl-propenal,3phenylpropenal,"Aldehyd skoricovy","Abion CA",formylstyrene,"NSC 16935",trans-Phenylacrolein,transPhenylacrolein,3-phenyl-prop-2-enal,ACMC-209c
ra,ACMC209cra,DSSTox_CID_4835,DSSToxCID4835,DSSTox-CID-4835,"DSSTox CID 4835","Propenaldehyde, 3-phenyl-","Propenaldehyde, 3phenyl",3-phenyl-2-propen-1-one,3phenyl2propen1one,3-phenylprop-2-en-,3pheny
lprop2en,T4S1551,T3S1553,Cinnamaldehyde,"Cinnamic aldehyde"}

> <pdid>
PD013956

> <targets>
{COX-2}

> <classes>
{Neuroscience}

> <pubchem_cids>
{307}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 O   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4003    1.4841    0.0000 C   0  0
  -11.6994    0.7341    0.0000 C   0  0
  -12.9984    1.4841    0.0000 C   0  0
  -12.9985    2.9841    0.0000 C   0  0
  -11.6994    3.7341    0.0000 C   0  0
  -10.4004    2.9842    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  5 19  1  0
 19 20  2  0
 20  2  1  0
 20 21  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24301

> <plate>
PLATE 011

> <well>
F4

> <supplier_cmpd_name>
Caffeic Acid Phenethyl Ester

> <ctcr_id>
5284

> <supplier_cmpd_id>
T6429

> <smiles>
Oc1ccc(\C=C\C(=O)OCCc2ccccc2)cc1O

> <pd_targets>
{PTGS2,POL,MAPT,AKR1B10,APP,LMNA,HSD17B10,SMN1,RORC,KMT2A,MEN1,ALD,GMNN,HPGD,AKR1C4,ALDH1A1,MAPK1,BLM,FFP,FTL,CYP3A4,TTR,AKR1C1,KDM4E,ALOX15,AKR1B1,PTGS1,PMP22,AKR1C2,ALOX12,MTOR,SLC6A2,AKR1C3,ALOX5,E
SR1,EGFR,FYN,ERBB2,LCK,CACNA1C}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Membrane receptor","Other nuclear protein","Epigenetic regulator","Transcription factor","Unclassified protein","Secreted protein",Transporter,"Ion channel",Oxidored
uctase,Hydrolase,Reader,"Nuclear receptor",Kinase,Transferase,"Cytochrome P450",Eraser,"Electrochemical transporter","Voltage-gated ion channel","Methyl-lysine/arginine binding protein","Nuclear hormo
ne receptor subfamily 1",Bromodomain,"Protein Kinase","Cytochrome P450 family 3","Lysine demethylase","SLC superfamily of solute carriers","Nuclear hormone receptor subfamily 3","Voltage-gated calcium
 channel","Tudor domain","Nuclear hormone receptor subfamily 1 group F","CMGC protein kinase group","Cytochrome P450 family 3A","Jumonji domain-containing","Atypical protein kinase group","SLC06 neuro
transmitter transporter family","Nuclear hormone receptor subfamily 3 group A","TK protein kinase group","Nuclear hormone receptor subfamily 1 group F member 3","CMGC protein kinase MAPK family","Cyto
chrome P450 3A4","Atypical protein kinase PIKK family","Nuclear hormone receptor subfamily 3 group A member 1","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Src family","CMGC protein 
kinase ERK1","Atypical protein kinase FRAP subfamily","Tyrosine protein kinase SrcA"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets",Transporters,"Ion channels","Eicosanoid turnover","Nuclear hormone receptors","Kinases (EC 2.7.x.x)","Cytochrome P450",Transthyretin,"Chromatin modifying enz
ymes","1.-.-.- Oxidoreductases","SLC superfamily of solute carriers","Catalytic receptors","Voltage-gated ion channels",Cyclooxygenase,"1F. Retinoic acid-related orphans","Prostaglandin synthases","CM
GC: Containing CDK",MAPK,GSK3,"CLK families","CYP3 family","1.14.11.- Histone demethylases",Lipoxygenases,Atypical,"SLC6 neurotransmitter transporter family","Steroid hormone receptors","Receptor kina
ses","Voltage-gated calcium channels","Mitogen-activated protein kinases (MAP kinases)","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Monoamine transporter subfamily","3A. Estrogen 
receptors","TK: Tyrosine kinase","ERK subfamily","FRAP subfamily","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor famil
y","Src family"}

> <pathway_reactome>
{Metabolism,"Neuronal System","Immune System","Cell Cycle","Metabolism of RNA","Gene expression (Transcription)","DNA Repair","Vesicle-mediated transport","Signal Transduction","Developmental Biology"
,Disease,"Metabolism of lipids","Transmission across Chemical Synapses","Metabolism of vitamins and cofactors","Innate Immune System",Mitotic,"Metabolism of amino acids and derivatives","Metabolism of
 non-coding RNA","RNA Polymerase II Transcription","Biological oxidations","DNA Double-Strand Break Repair","Membrane Trafficking","Signaling by GPCR","Nervous system development","Disorders of transm
embrane transporters","Infectious disease","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal transmission","Metabolism of fat-soluble vita
mins","Toll-like Receptor Cascades","M Phase","Branched-chain amino acid catabolism","snRNP Assembly","Generic Transcription Pathway","Mitotic G1 phase and G1/S transition","Metabolism of steroids","P
hase I - Functionalization of compounds","Homology Directed Repair","trans-Golgi Network Vesicle Budding","GPCR downstream signalling","Fatty acid metabolism","EGR2 and SOX10-mediated initiation of Sc
hwann cell myelination","SLC transporter disorders","HIV Infection","Axon guidance","Biosynthesis of DPA-derived SPMs","Activation of NMDA receptors and postsynaptic events","Retinoid metabolism and t
ransport","Toll Like Receptor 5 (TLR5) Cascade","Mitotic Metaphase and Anaphase","Transcriptional regulation by RUNX3","G1/S Transition","Biosynthesis of DHA-derived SPMs","Bile acid and bile salt met
abolism","Ethanol oxidation","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Golgi Associated Vesicle Biogenesis","G alpha (i) signalling events","Metabolism of steroid 
hormones","Arachidonic acid metabolism","Transcriptional Regulation by TP53","Defective SLC6A2 causes orthostatic intolerance (OI)","Transcriptional regulation by RUNX1","G alpha (q) signalling events
","Host Interactions of HIV factors","Semaphorin interactions","NCAM signaling for neurite out-growth","Biosynthesis of DPAn-3 SPMs","Post NMDA receptor activation events","MyD88 cascade initiated on 
plasma membrane","Mitotic Anaphase","RUNX3 Regulates Immune Response and Cell Migration","Activation of the pre-replicative complex","Biosynthesis of D-series resolvins","Synthesis of bile acids and b
ile salts","HDR through Homologous Recombination (HRR)","Biosynthesis of maresins","Visual phototransduction","Pregnenolone biosynthesis","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Regu
lation of TP53 Activity","RUNX1 regulates estrogen receptor mediated transcription","Gastrin-CREB signalling pathway via PKC and MAPK","The role of Nef in HIV-1 replication and disease pathogenesis","
Sema4D in semaphorin signaling","NCAM1 interactions","Activation of AMPK downstream of NMDARs","TAK1 activates NFkB by phosphorylation and activation of IKKs complex","Nuclear Envelope (NE) Reassembly
","Synthesis of bile acids and bile salts via 24-hydroxycholesterol","MAP kinase activation","Homologous DNA Pairing and Strand Exchange","Biosynthesis of maresin-like SPMs","The canonical retinoid cy
cle in rods (twilight vision)","Biosynthesis of DPAn-3-derived protectins and resolvins","Biosynthesis of DPAn-3-derived maresins","Regulation of TP53 Expression and Degradation","Biosynthesis of DPAn
-3-derived 13-series resolvins","EGFR Transactivation by Gastrin","Nef and signal transduction","Sema4D induced cell migration and growth-cone collapse","Nef-mediates down modulation of cell surface r
eceptors by recruiting them to clathrin adapters","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","Presynaptic phase of homologous DNA pairing 
and strand exchange","Regulation of TP53 Degradation","Nef Mediated CD4 Down-regulation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{RELA}

> <broad_moa>
{"HIV integrase inhibitor"}

> <synonyms>
{"Caffeic acid phenethyl ester","Phenethyl caffeate",104594-70-9,104594709,CAPE,"Phenylethyl caffeate","phenethyl 3-(3,4-dihydroxyphenyl)acrylate","phenethyl 3(3,4dihydroxyphenyl)acrylate",Capeee,1156
10-29-2,115610292,"caffeic acid phenylethyl ester","PHENETHYL CAFFEATE (CAPE)",UNII-G960R9,UNIIG960R9,T6429,1502209,"Caffeic Acid Phenethyl Ester"}

> <pdid>
PD001360

> <targets>
{Apoptosis,NF-ºB}

> <classes>
{immunomodulator,antineoplastic,antiinflammatory,NFkB blocker,Apoptosis,NF-ºB}

> <pubchem_cids>
{5281787}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  8  8  0  0  0  0            999 V2000
    1.0161   -3.6157    0.0000 C   0  0
    1.6281   -2.2462    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 N   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -2.6401    0.8578    0.0000 S   0  0
   -0.7500   -1.0323    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  3  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24302

> <plate>
PLATE 011

> <well>
F5

> <supplier_cmpd_name>
Epigoitrin

> <ctcr_id>
13112

> <supplier_cmpd_id>
T5S0092

> <smiles>
C=CC1CNC(=S)O1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Goitrin,DL-Goitrin,DLGoitrin,13190-34-6,13190346,5-Vinyloxazolidine-2-thione,5Vinyloxazolidine2thione,"2-Oxazolidinethione, 5-ethenyl-","2Oxazolidinethione, 5ethenyl",(+/-)-goitrin,(+/)goitrin,"5-eth
enyl-1,3-oxazolidine-2-thione","5ethenyl1,3oxazolidine2thione",5-Ethenyl-2-oxazolidinethione,5Ethenyl2oxazolidinethione,(+-)-Goitrin,(+)Goitrin,"EINECS 236-145-3","EINECS 2361453","2-Oxazolidinethione
, 5-vinyl-, DL-","2Oxazolidinethione, 5vinyl, DL","( R",T5S0092,T2S1778,Epigoitrin}

> <pdid>
PD087182

> <targets>
{Others,Influenza Virus}

> <classes>
{Others,Anti-infection}

> <pubchem_cids>
{3034683}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 37 40  0  0  0  0            999 V2000
    2.1713    3.7525    0.0000 C   0  0
    3.1761    2.6388    0.0000 C   0  0
    4.6437    2.9528    0.0000 C   0  0
    5.1065    4.3805    0.0000 C   0  0
    4.1017    5.4942    0.0000 O   0  0
    6.5741    4.6944    0.0000 C   0  0
    7.0369    6.1221    0.0000 C   0  0
    6.0321    7.2358    0.0000 C   0  0
    8.5046    6.4361    0.0000 C   0  0
    8.9671    7.8630    0.0000 O   0  0
    9.5094    5.3224    0.0000 O   0  0
    2.7140    1.2135    0.0000 C   0  0
    3.5957    0.0000    0.0000 C   0  0
    2.7140   -1.2135    0.0000 C   0  0
    3.1758   -2.6407    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 O   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -2.5807   -4.4691    0.0000 C   0  0
   -5.2134   -4.4693    0.0000 C   0  0
   -2.5981    0.0000    0.0000 C   0  0
    1.2990   -3.7500    0.0000 O   0  0
    1.4540    2.2420    0.0000 C   0  0
    1.4540   -2.2420    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 12  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  3
 22 16  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 25  1  0
 31 32  1  0
 31 33  1  0
 26 34  1  0
 23 35  1  0
 17 36  1  0
 16 37  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24303

> <plate>
PLATE 011

> <well>
F6

> <supplier_cmpd_name>
Ganoderic acid D

> <ctcr_id>
13734

> <supplier_cmpd_id>
T5S1133

> <smiles>
CC(CC(=O)CC(C)C(=O)O)C1CC(=O)C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C

> <pd_targets>
{TNF}

> <pathway_gtopdb>
{"Secreted protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Immune System","Cytokine Signaling in Immune system","Signaling by Interleukins","Interleukin-10 signaling"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Ganoderic Acid D","Ganoderic acid C1",108340-60-9,108340609,95311-97-0,95311970,Ganoderic-acid-D;GAD,GanodericacidD;GAD,GAC1,"7-Hydroxy-3,11,15,23-tetraoxolanost-8-en-26-oic acid","7Hydroxy3,11,15,2
3tetraoxolanost8en26oic acid",BCP19152,BCP24006,VZ32299,DB-057574,DB057574,FT-0630987,FT0630987,FT-0775317,FT0775317,7-Hydroxy-3,7Hydroxy3,11,15,23-tetraoxo-(7bet,23tetraoxo(7bet,T5S1133,"Ganoderic ac
id D"}

> <pdid>
PD083402

> <targets>
{Others,Apoptosis,Sirtuin}

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

> <pubchem_cids>
{14109405}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 19 18  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   19.4998    2.2500    0.0000 O   0  0
   20.7998    0.0000    0.0000 O   0  0
   22.0991    0.7496    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24304

> <plate>
PLATE 011

> <well>
F7

> <supplier_cmpd_name>
Methyl hexadecanoate

> <ctcr_id>
13735

> <supplier_cmpd_id>
T2S0157

> <smiles>
CCCCCCCCCCCCCCCC(=O)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"METHYL PALMITATE","Methyl hexadecanoate",112-39-0,112390,"Palmitic acid methyl ester","Hexadecanoic acid, methyl ester","Palmitic acid, methyl ester","Uniphat A60","Metholene 2216","Methyl n-hexadec
anoate","Methyl nhexadecanoate","n-Hexadecanoic acid methyl este","nHexadecanoic acid methyl este",T2O2666,T2S0157,"Methyl stearate"}

> <pdid>
PD143530

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{8181}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 21 20  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   20.7998    0.0000    0.0000 C   0  0
   22.0998    0.7500    0.0000 C   0  0
   22.0998    2.2500    0.0000 O   0  0
   23.3998    0.0000    0.0000 O   0  0
   24.6991    0.7496    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24305

> <plate>
PLATE 011

> <well>
F8

> <supplier_cmpd_name>
Methyl stearate

> <ctcr_id>
13736

> <supplier_cmpd_id>
T2O2666

> <smiles>
CCCCCCCCCCCCCCCCCC(=O)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ETHYL STEARAT","METHYL STEARATE","Methyl octadecanoate",112-61-8,112618,"Octadecanoic acid, methyl ester","Stearic acid methyl ester","Methyl n-octadecanoate","Methyl noctadecanoate","Metholene 2218
","Kemester 9718","Stearic acid, methyl ester","Kemester 9018","Emery 2218","Methyl S"}

> <pdid>
PD143530

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{8201}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 21 20  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   20.7998    0.0000    0.0000 C   0  0
   22.0998    0.7500    0.0000 C   0  0
   22.0998    2.2500    0.0000 O   0  0
   23.3998    0.0000    0.0000 O   0  0
   24.6991    0.7496    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24306

> <plate>
PLATE 011

> <well>
F9

> <supplier_cmpd_name>
Methyl Oleate

> <ctcr_id>
13737

> <supplier_cmpd_id>
T2O2667

> <smiles>
CCCCCCCCC=CCCCCCCCC(=O)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"methyl octadec-9-enoate","methyl octadec9enoate","Methyl 9-octadecenoate","Methyl 9octadecenoate",2462-84-2,2462842,"Methyl trans-9-octadecenoate","Methyl trans9octadecenoate","EINECS 219-559-9","EI
NECS 2195599",ACMC-209exc,ACMC209exc,ACMC-209t6b,ACMC209t6b,"Methyl oleate-1-(13C)","Methyl oleate1(13C)","9-octadecenoic acid methyl ester","9octadecenoic acid methyl ester",ANW-23614,ANW23614,ANW-42
081,ANW42081,MCULE-8140747078,MCULE8140747078,DB-04110,DB04110,T2O2667,"Methyl Oleate"}

> <pdid>
PD157330

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{8202}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 21 20  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   20.7998    0.0000    0.0000 C   0  0
   22.0998    0.7500    0.0000 C   0  0
   22.0998    2.2500    0.0000 O   0  0
   23.3998    0.0000    0.0000 O   0  0
   24.6991    0.7496    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24307

> <plate>
PLATE 011

> <well>
F10

> <supplier_cmpd_name>
Methyl Linoleate

> <ctcr_id>
12381

> <supplier_cmpd_id>
T2P2810

> <smiles>
CCCCCC=CCC=CCCCCCCCC(=O)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Methyl octadeca-9,12-dienoate","Methyl octadeca9,12dienoate","(9Z,12Z)-Methyl octadeca-9,12-dienoate","(9Z,12Z)Methyl octadeca9,12dienoate","9,12-Octadecadienoic acid, methyl ester","9,12Octadecadie
noic acid, methyl ester",ACMC-2099fq,ACMC2099fq,"Methyl 9,12-octadecadienoate","Methyl 9,12octadecadienoate",DTXSID80859199,ANW-16500,ANW16500,"Fatty acids,safflower-oil, Me esters","Fatty acids,saffl
oweroil, Me esters",9,12-Octadece,12Octadece,T2P2810,"Methyl Linoleate"}

> <pdid>
PD007647

> <targets>
{Antioxidant}

> <classes>
{oxidation-reduction}

> <pubchem_cids>
{8203}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 20 19  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   11.7013    2.2508    0.0000 C   0  0
   13.0013    3.0008    0.0000 C   0  0
   13.0028    4.5016    0.0000 C   0  0
   14.3027    5.2516    0.0000 C   0  0
   14.3042    6.7525    0.0000 C   0  0
   15.6042    7.5025    0.0000 C   0  0
   15.6056    9.0033    0.0000 C   0  0
   16.9056    9.7533    0.0000 C   0  0
   18.2041    9.0025    0.0000 O   0  0
   16.9070   11.2533    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24308

> <plate>
PLATE 011

> <well>
F11

> <supplier_cmpd_name>
Oleic acid

> <ctcr_id>
6169

> <supplier_cmpd_id>
T2O2668

> <smiles>
CCCCCCCC\C=C/CCCCCCCC(O)=O

> <pd_targets>
{TERT,FABP4,CYP1A2,TOP1,F3,F7,FABP1,LOX1.1,PPARG,FAAH,FABP5,HSD17B10,KCNH2,CYP19A1,FFAR4,PPARA,PPARD,FFAR1,BLM,KMT2A,MAPT,PLD2,CYP2C19,POLB,RECQL,FTL,NFO,APEX1,NPSR1,CYP2C9,LMNA,ALOX15,GMNN,USP2,TDP1}

> <pathway_gtopdb>
{Enzyme,Transferase,"Auxiliary transport protein","Transcription factor","Ion channel","Membrane receptor","Epigenetic regulator","Other cytosolic protein","Unclassified protein","Other nuclear protei
n","Fatty acid binding protein family","Cytochrome P450",Isomerase,Protease,Oxidoreductase,"Nuclear receptor",Hydrolase,"Voltage-gated ion channel","Family A G protein-coupled receptor",Reader,"Cytoch
rome P450 family 1","Serine protease","Nuclear hormone receptor subfamily 1","Potassium channels","Cytochrome P450 family 19","Small molecule receptor (family A GPCR)",Bromodomain,"Cytochrome P450 fam
ily 2","Peptide receptor (family A GPCR)","Cysteine protease","Cytochrome P450 family 1A","Serine protease PA clan","Nuclear hormone receptor subfamily 1 group C","Voltage-gated potassium channel","Cy
tochrome P450 family 19A","Lipid-like ligand receptor (family A GPCR)","Cytochrome P450 family 2C","Short peptide receptor (family A GPCR)","Cysteine protease CA clan","Cytochrome P450 1A1","Serine pr
otease S1A subfamily","Nuclear hormone receptor subfamily 1 group C member 3","Cytochrome P450 19A1","Free fatty acid receptor","Nuclear hormone receptor subfamily 1 group C member 1","Nuclear hormone
 receptor subfamily 1 group C member 2","Cytochrome P450 2C19","Neuropeptide receptor","Cytochrome P450 2C9","Cysteine protease C1A family","Cysteine protease C19 family"}

> <pathway_chembl>
{"Other protein targets",Enzymes,Receptors,"Ion channels","Fatty acid-binding proteins","Cytochrome P450","DNA topoisomerases","Nuclear hormone receptors","Endocannabinoid turnover","Voltage-gated ion
 channels","G protein-coupled receptors","Chromatin modifying enzymes","Glycerophospholipid turnover","Eicosanoid turnover","Peptidases and proteinases","CYP1 family","1C. Peroxisome proliferator-acti
vated receptors","<i>N</i>-Acylethanolamine turnover","Potassium channels",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","Free fatty acid receptors","2.1.1.43 Histone methyltransferases (HMTs)","Phosph
atidylcholine-specific phospholipase D","CYP2 family: drug metabolising subset","Neuropeptide S receptor",Lipoxygenases,"CA: Cysteine (C) Peptidases","Voltage-gated potassium channels","C19: Ubiquitin
-specific protease"}

> <pathway_reactome>
{"Cell Cycle","Chromosome Maintenance","Telomere Maintenance","Extension of Telomeres","Telomere Extension By Telomerase",Metabolism,"Metabolism of proteins","Gene expression (Transcription)","Muscle 
contraction","Signal Transduction","DNA Repair","Neuronal System","Vesicle-mediated transport",Disease,"Metabolism of lipids","Biological oxidations","Post-translational protein modification","RNA Pol
ymerase II Transcription","Metabolism of amino acids and derivatives","Cardiac conduction","Signaling by GPCR","The citric acid (TCA) cycle and respiratory electron transport","Integration of energy m
etabolism","DNA Double-Strand Break Repair","Signaling by Receptor Tyrosine Kinases","Transmission across Chemical Synapses","Base Excision Repair","Membrane Trafficking","Infectious disease",Mitotic,
"Triglyceride metabolism","Phase I - Functionalization of compounds",SUMOylation,"Regulation of lipid metabolism by PPARalpha","Generic Transcription Pathway","Fatty acid metabolism","Branched-chain a
mino acid catabolism","Phase 3 - rapid repolarisation","GPCR ligand binding","Metabolism of steroids","Pyruvate metabolism and Citric Acid (TCA) cycle","Regulation of insulin secretion","Homology Dire
cted Repair","Signaling by NTRKs","Neurotransmitter receptors and postsynaptic signal transmission","Phospholipid metabolism","Resolution of Abasic Sites (AP sites)","trans-Golgi Network Vesicle Buddi
ng","Leishmania infection","M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","Mitotic G1 phase and G1/S transition","Triglyceride catabolism","Cytochrome P450 - arranged by substra
te type","SUMO E3 ligases SUMOylate target proteins","PPARA activates gene expression","Transcriptional Regulation by MECP2","Arachidonic acid metabolism","Class A/1 (Rhodopsin-like receptors)","Regul
ation of cholesterol biosynthesis by SREBP (SREBF)","Pyruvate metabolism","Free fatty acids regulate insulin secretion","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","S
ignaling by NTRK1 (TRKA)","Transcriptional regulation by RUNX1","Activation of NMDA receptors and postsynaptic events","Glycerophospholipid biosynthesis","Resolution of AP sites via the multiple-nucle
otide patch replacement pathway","Golgi Associated Vesicle Biogenesis","Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","Biosynthesis of DPA-derived SPMs","G1/S Transition","
Transcriptional Regulation by TP53",Xenobiotics,"SUMOylation of DNA replication proteins","MECP2 regulates transcription factors","Endogenous sterols","Free fatty acid receptors","Activation of gene e
xpression by SREBF (SREBP)","Regulation of pyruvate dehydrogenase (PDH) complex","Fatty Acids bound to GPR40 (FFAR1) regulate insulin secretion","HDR through Homologous Recombination (HRR)","Nuclear E
vents (kinase and transcription factor activation)","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Post NMDA receptor activation events","Synthesis of PA","PC
NA-Dependent Long Patch Base Excision Repair","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","Biosynthesis of DPAn-3 SPMs","Activation of the pre-replicative c
omplex","Regulation of TP53 Activity","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Homologous DNA Pairing and Strand Exchange","NGF-stimulated transcription","Activation of AMPK
 downstream of NMDARs","CYP2E1 reactions","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Biosynthesis of DPAn-3-derived protectins and resolvins","Regula
tion of TP53 Expression and Degradation","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation","Nonhomolo
gous End-Joining (NHEJ)"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"oleic acid",112-80-1,112801,"cis-9-Octadecenoic acid","cis9Octadecenoic acid","(Z)-Octadec-9-enoic acid","(Z)Octadec9enoic acid","cis-Oleic acid","cisOleic acid",oleate,"Elaidoic acid","Glycon wo","
Wecoline OO","Pamolyn 100","Glycon RO",Metaupon,Oelsauere,"Vopcolene 27","Groco 5l","Groco 2","Groco 4","Groco 6",T,T4867,T4740,T4870,T4944,T4872,T2O2668,NSC9856,"NSC 9856","Erucic acid","Elaidic acid
","Petroselinic acid","Nervonic acid","Palmitoleic acid","Oleic acid","K 52"}

> <pdid>
PD060379

> <targets>
{Endogenous Metabolite,PI3K}

> <classes>
{Metabolic Enzyme/Protease,PI3K/Akt/mTOR}

> <pubchem_cids>
{445639}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8983   -0.7459    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  4  1  0
  9 10  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24309

> <plate>
PLATE 011

> <well>
G2

> <supplier_cmpd_name>
2'-Hydroxyacetophenone

> <ctcr_id>
13590

> <supplier_cmpd_id>
TCS1856

> <smiles>
CC(=O)C1=CC=CC=C1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{'HYDROXYACETOPHENON,2'-Hydroxyacetophenone,2'Hydroxyacetophenone,118-93-4,118934,1-(2-Hydroxyphenyl)ethanone,1(2Hydroxyphenyl)ethanone,2-Acetylphenol,2Acetylphenol,O-HYDROXYACETOPHENONE,OHYDROXYACETO
PHENONE,o-Acetylphenol,oAcetylphenol,"o-Hydroxyphenyl methyl ketone","oHydroxyphenyl methyl ketone","Ethanone, 1-(2-hydroxyphenyl)-","Ethanone, 1(2hydroxyphenyl)","2-Hydroxyphenyl methyl ketone","2Hyd
roxyphenyl methyl ketone",Acetophenone,2'-hydro,2'hydro,TCS1856}

> <pdid>
PD087971

> <targets>
{CYP19A1}

> <classes>
{Others}

> <pubchem_cids>
{8375}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 11 12  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11  6  1  0
 11  1  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24310

> <plate>
PLATE 011

> <well>
G3

> <supplier_cmpd_name>
Hydrocoumarin

> <ctcr_id>
13738

> <supplier_cmpd_id>
T2S0300

> <smiles>
C1CC(=O)OC2=CC=CC=C21

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{dihydrocoumarin,"3,4-dihydrocoumarin","3,4dihydrocoumarin",hydrocoumarin,119-84-6,119846,chroman-2-one,chroman2one,Benzodihydropyrone,melilotin,2-chromanone,2chromanone,melilotol,"1,2-benzodihydropyr
one","1,2benzodihydropyrone","melilotic lactone",Melilotine,"2H-1-Benzopyran-2-one, 3,4-dihydro-","2H1Benzopyran2one, 3,4dihydro",Oxochroman,Chroman,T2S0300,Hydrocoumarin}

> <pdid>
PD087965

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{660}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8983    0.7459    0.0000 O   0  0
   -2.6030    2.9977    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  2  0
 10 12  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24311

> <plate>
PLATE 011

> <well>
G4

> <supplier_cmpd_name>
Vanillic Acid

> <ctcr_id>
13739

> <supplier_cmpd_id>
T9115

> <smiles>
Oc1ccc(cc1OC)C(=O)O

> <pd_targets>
{XDH,HTT,AMPC}

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

> <pathway_chembl>
{Enzymes,"1.-.-.- Oxidoreductases"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Metabolism of nucleotides","RNA Polymerase II Transcription","Nucleobase catabolism","Generic Transcription Pathway","Purine catabolism","Transcriptional
 Regulation by MECP2","Regulation of MECP2 expression and activity"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Vanillic acid","4-HYDROXY-3-METHOXYBENZOIC ACID","4HYDROXY3METHOXYBENZOIC ACID",121-34-6,121346,"Acide vanillique","Benzoic acid, 4-hydroxy-3-methoxy-","Benzoic acid, 4hydroxy3methoxy","p-Vanillic a
cid","pVanillic acid","3-Methoxy-4-hydroxybenzoic acid","3Methoxy4hydroxybenzoic acid",Vanillate,"m-Anisic acid, 4-hydroxy-","mAnisic acid, 4hydroxy","Protocatechuic acid","3-methyl est","3methyl est"
,T9115,"Vanillic Acid"}

> <pdid>
PD064953

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{8468}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 15 15  0  0  0  0            999 V2000
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12  7  1  0
 11 13  1  0
 10 14  1  0
  9 15  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24312

> <plate>
PLATE 011

> <well>
G5

> <supplier_cmpd_name>
Propyl gallate

> <ctcr_id>
12383

> <supplier_cmpd_id>
T3S1866

> <smiles>
CCCOC(=O)C1=CC(=C(C(=C1)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"propyl gallate",121-79-9,121799,"Propyl 3,4,5-trihydroxybenzoate","Propyl 3,4,5trihydroxybenzoate","N-Propyl gallate","NPropyl gallate","Tenox PG","Progallin P","Gallic acid, propyl ester","Nipagall
in P","Gallic acid propyl ester","NIPA 49","Benzoic acid, 3,4,5-trihydroxy-, propyl ester","Benzoic acid, 3,4,5trihydroxy, propyl ester",3,4,5,T3S1866,"Propyl gallate"}

> <pdid>
PD014538

> <targets>
{Antioxidant,Others}

> <classes>
{oxidation-reduction,Others}

> <pubchem_cids>
{4947}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 63 62  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   20.7998    0.0000    0.0000 C   0  0
   22.0998    0.7500    0.0000 C   0  0
   22.0998    2.2500    0.0000 O   0  0
   23.3998    0.0000    0.0000 O   0  0
   24.6998    0.7500    0.0000 C   0  0
   25.9998    0.0000    0.0000 C   0  0
   27.2998    0.7500    0.0000 C   0  0
   28.5998    0.0000    0.0000 O   0  0
   29.8998    0.7500    0.0000 C   0  0
   29.8998    2.2500    0.0000 O   0  0
   31.1998    0.0000    0.0000 C   0  0
   32.4998    0.7500    0.0000 C   0  0
   33.7997    0.0000    0.0000 C   0  0
   35.0997    0.7500    0.0000 C   0  0
   36.3997    0.0000    0.0000 C   0  0
   37.6997    0.7500    0.0000 C   0  0
   38.9997    0.0000    0.0000 C   0  0
   40.2997    0.7500    0.0000 C   0  0
   41.5997    0.0000    0.0000 C   0  0
   42.8997    0.7500    0.0000 C   0  0
   44.1997    0.0000    0.0000 C   0  0
   45.4997    0.7500    0.0000 C   0  0
   46.7996    0.0000    0.0000 C   0  0
   48.0996    0.7500    0.0000 C   0  0
   49.3996    0.0000    0.0000 C   0  0
   50.6996    0.7500    0.0000 C   0  0
   51.9989    0.0004    0.0000 C   0  0
   26.0029   -1.5008    0.0000 O   0  0
   27.3037   -2.2494    0.0000 C   0  0
   28.6014   -1.4971    0.0000 O   0  0
   27.3068   -3.7502    0.0000 C   0  0
   28.6076   -4.4988    0.0000 C   0  0
   28.6107   -5.9996    0.0000 C   0  0
   29.9115   -6.7482    0.0000 C   0  0
   29.9146   -8.2490    0.0000 C   0  0
   31.2154   -8.9975    0.0000 C   0  0
   31.2185  -10.4984    0.0000 C   0  0
   32.5193  -11.2469    0.0000 C   0  0
   32.5224  -12.7477    0.0000 C   0  0
   33.8232  -13.4963    0.0000 C   0  0
   33.8263  -14.9971    0.0000 C   0  0
   35.1272  -15.7457    0.0000 C   0  0
   35.1302  -17.2465    0.0000 C   0  0
   36.4311  -17.9951    0.0000 C   0  0
   36.4342  -19.4959    0.0000 C   0  0
   37.7350  -20.2444    0.0000 C   0  0
   37.7381  -21.7444    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  3
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 22 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  3
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24313

> <plate>
PLATE 011

> <well>
G6

> <supplier_cmpd_name>
Glycerol trioleate

> <ctcr_id>
13063

> <supplier_cmpd_id>
T3S0640

> <smiles>
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC

> <pd_targets>
{PPO2}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{122-32-7,122327,"glycerine trioleate","2,3-di(octadec-9-enoyloxy)propyl octadec-9-enoate","2,3di(octadec9enoyloxy)propyl octadec9enoate",ACMC-209ako,ACMC209ako,"9-Octadecenoic acid (9Z)-, 1,1',1''-(1
,2,3-propanetriyl) ester","9Octadecenoic acid (9Z), 1,1',1''(1,2,3propanetriyl) ester",DTXSID70859229,ANW-17974,ANW17974,ANW-42079,ANW42079,AKOS025243697,6915-08-8,6915088,Propane-1,Propane1,2,3-,3,T3
S0640,"Glycerol trioleate"}

> <pdid>
PD124661

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{31207}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  9  9  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.1996    1.4928    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24314

> <plate>
PLATE 011

> <well>
G7

> <supplier_cmpd_name>
Phenylacetaldehyde

> <ctcr_id>
13740

> <supplier_cmpd_id>
TCS1857

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

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{2-phenylacetaldehyde,122-78-1,Benzeneacetaldehyde,Hyacinthin,Phenylethanal,alpha-Tolualdehyde,2-Phenylethanal,"Phenylacetic aldehyde","alpha-Toluic aldehyde",Oxophenylethane,"Acetaldehyde, phenyl-",B
enzylcarboxaldehyde,1-Oxo-2-phenylethane,Phenacetaldehyde,"phenyl acetaldehyde",phenyl-Acetaldehyde,Benzenacetaldehyde,UNII-U8J5PLW9MR,"Phenylacetaldehyde (natural)",.alpha.-Tolualdehyde,"Acetaldehyde
, phenyl- (8CI)",alpha-Phenylacetaldehyde,"FEMA No. 2974",Benzacetaldehyde,"NSC 406309",".alpha.-Toluic aldehyde",2-phenylethanone,U8J5PLW9MR,"EINECS 204-574-5",a-Tolyaldehyde,CHEBI:16424,MFCD00006993
,DSSTox_CID_1483,DSSTox_RID_76177,DSSTox_GSID_21483,"Phenylacetaldehyde, 98, stabilized",CAS-122-78-1,benzeneethanal,a-Tolualdehyde,AI3-02175,"a-toluic aldehyde",alpha-Tolyaldehyde,Phenylacetoaldehyde
,"benzene acetaldehyde",a-Phenylacetaldehyde,2-phenyl-acetaldehyde,PubChem19675,ACMC-209uaw,bmse000427,NCIOpen2_003602,"Phenylacetaldehyde, >=90",SCHEMBL18972,CHEMBL1233464,DTXSID3021483,2-$l^(1)-oxid
anylethenylbenzene,ZINC895323,STR00412,Tox21_201582,Tox21_302945,ANW-43542,NSC406309,s9357,SBB061710,AKOS000119316,CCG-266073,CS-W011205,DB02178,HY-W010489,MCULE-3725701027,NSC-406309,"Phenylacetaldeh
yde, >=95, FCC, FG",NCGC00249076-01,NCGC00256522-01,NCGC00259131-01,DB-041686,FT-0631709,P0119,ST51047695,C00601,11967-EP2272517A1,11967-EP2287159A1,11967-EP2301534A1,11967-EP2305671A1,11967-EP2308848
A1,11967-EP2311451A1,11967-EP2311840A1,11967-EP2316450A1,11967-EP2374783A1,11967-EP2377841A1,A804962,Q424998,Q-201558,F2190-0653,D60A2590-0A65-4BA8-A05B-D8423408535C,"Phenylacetaldehyde solution, natu
ral, 10 wt.  in ethanol, FG","Phenylacetaldehyde solution, technical, ~50 in diethyl phthalate",TCS1857,Phenylacetaldehyde}

> <pdid>
PD008156

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{998}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  9  9  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3032   -3.7490    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  6  7  1  0
  7  8  2  0
  3  9  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24315

> <plate>
PLATE 011

> <well>
G8

> <supplier_cmpd_name>
p-Hydroxybenzaldehyde

> <ctcr_id>
12716

> <supplier_cmpd_id>
T2S1814

> <smiles>
C1=CC(=CC=C1C=O)O

> <pd_targets>
{ALDH5A1,ABAT}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase,Transferase}

> <pathway_chembl>
{Enzymes,"GABA turnover"}

> <pathway_reactome>
{"Neuronal System","Transmission across Chemical Synapses","Neurotransmitter release cycle","GABA synthesis",release,"reuptake and degradation","Degradation of GABA"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HYDROXYBENZALDEHYD,4-hydroxybenzaldehyde,4hydroxybenzaldehyde,p-Hydroxybenzaldehyde,pHydroxybenzaldehyde,123-08-0,123080,4-Formylphenol,4Formylphenol,p-Formylphenol,pFormylphenol,"Benzaldehyde, 4-hyd
roxy-","Benzaldehyde, 4hydroxy",p-Oxybenzaldehyde,pOxybenzaldehyde,Parahydroxybenzaldehyde,4-HYDROXY-BENZALDEHYDE,4HYDROXYBENZALDEHYDE,"Benzaldehyde, p-hydroxy-","Benzaldehyde, phydroxy","4-Hydroxy be
nzaldehyde","4Hydroxy benzaldehyde",USAF,T2S1814}

> <pdid>
PD006812

> <targets>
{GABA transaminase,Endogenous Metabolite,GABA Receptor}

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

> <pubchem_cids>
{126}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 25 26  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 Cl  0  0
    0.0007    0.0004    0.0000 O   0  0
    2.5993    0.0004    0.0000 O   0  0
    1.3000   -0.7500    0.0000 O   0  0
   15.4942    1.5050    0.0000 C   0  0
   14.1962    0.7531    0.0000 O   0  0
   12.8949    1.5009    0.0000 C   0  0
   12.8949    3.0009    0.0000 C   0  0
   14.1940    3.7509    0.0000 C   0  0
   11.5959    3.7509    0.0000 C   0  0
   11.5959    5.2509    0.0000 O   0  0
   10.2969    3.0009    0.0000 C   0  0
   10.2969    1.5009    0.0000 C   0  0
    8.9978    0.7509    0.0000 O   0  3
    8.9978   -0.7491    0.0000 C   0  0
   10.2969   -1.4991    0.0000 C   0  0
   11.5959   -0.7491    0.0000 C   0  0
   11.5959    0.7509    0.0000 C   0  0
    7.6982   -1.4995    0.0000 C   0  0
    6.3978   -0.7516    0.0000 C   0  0
    5.1000   -1.5037    0.0000 C   0  0
    5.1024   -3.0037    0.0000 C   0  0
    6.4026   -3.7516    0.0000 C   0  0
    7.7004   -2.9996    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  8  1  0
 19 14  1  0
 16 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
M  CHG  1  15   1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24316

> <plate>
PLATE 011

> <well>
G9

> <supplier_cmpd_name>
Dracorhodin perochlorate

> <ctcr_id>
13069

> <supplier_cmpd_id>
T2S2043

> <smiles>
OCl(=O)(=O)=O.COc1c(C)c(O)cc2[o+]c(ccc12)-c1ccccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{T2S2043,"Dracorhodin perochlorate"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{137797053}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 42 43  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    1.3164    2.2191    0.0000 C   0  0
   -1.3163    2.2193    0.0000 C   0  0
    2.6003    1.4978    0.0000 C   0  0
    3.8990    0.7455    0.0000 C   0  0
    5.2003    1.4932    0.0000 C   0  0
    6.4990    0.7410    0.0000 C   0  0
    7.8003    1.4887    0.0000 C   0  0
    9.0990    0.7365    0.0000 C   0  0
   10.4003    1.4842    0.0000 C   0  0
   11.6989    0.7320    0.0000 C   0  0
   13.0002    1.4797    0.0000 C   0  0
   14.2989    0.7275    0.0000 C   0  0
   15.6002    1.4752    0.0000 C   0  0
   16.8989    0.7229    0.0000 C   0  0
   16.8963   -0.7770    0.0000 C   0  0
   18.2002    1.4707    0.0000 C   0  0
   19.4989    0.7184    0.0000 C   0  0
   20.8002    1.4662    0.0000 C   0  0
   22.0989    0.7139    0.0000 C   0  0
   22.0962   -0.7861    0.0000 C   0  0
   23.4001    1.4617    0.0000 C   0  0
   24.6988    0.7094    0.0000 C   0  0
   26.0001    1.4572    0.0000 C   0  0
   26.0002    2.9572    0.0000 C   0  0
   27.2993    3.7072    0.0000 C   0  0
   28.5983    2.9572    0.0000 C   0  0
   28.5983    1.4572    0.0000 C   0  0
   27.2992    0.7072    0.0000 C   0  0
   25.9828   -0.0119    0.0000 C   0  0
   28.6155   -0.0121    0.0000 C   0  0
   29.8973    3.7071    0.0000 O   0  0
   24.7012    3.7073    0.0000 C   0  0
   10.4029    2.9842    0.0000 C   0  0
    5.2029    2.9932    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  0
  4  9  1  0
  4 10  1  0
  3 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  3
 27 28  1  0
 27 29  1  0
 29 30  2  3
 30 31  1  0
 31 32  1  0
 32 33  2  3
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 31  1  0
 36 37  1  0
 36 38  1  0
 34 39  1  0
 32 40  1  0
 17 41  1  0
 13 42  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24317

> <plate>
PLATE 011

> <well>
G10

> <supplier_cmpd_name>
Lutein

> <ctcr_id>
12104

> <supplier_cmpd_id>
T3S1858

> <smiles>
CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=CC(CC2(C)C)O)C)C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{antioxidant}

> <synonyms>
{127-40-2,127402,".beta.,.epsilon.-Carotene-3,3'-diol, (3R,3'R,6'R)-",".beta.,.epsilon.Carotene3,3'diol, (3R,3'R,6'R)","b,e-Carotene-3,3-diol","b,eCarotene3,3diol",38327-39-8,38327398,AKOS025243701,AK
143308,DB-041860,DB041860,FT-0603334,FT0603334,T3S1858,Lutein}

> <pdid>
PD010210

> <targets>
{Antibacterial}

> <classes>
{Microbiology&virology}

> <pubchem_cids>
{181579}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    6.4964    0.7591    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
    7.8003   -1.4887    0.0000 C   0  0
    9.0983   -0.7368    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11  6  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 10  1  0
  2 15  1  0
 15 16  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24318

> <plate>
PLATE 011

> <well>
G11

> <supplier_cmpd_name>
Zeatin

> <ctcr_id>
12496

> <supplier_cmpd_id>
TMS2179

> <smiles>
CC(=CCNC1=NC=NC2=C1NC=N2)CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{RANSZEATI,13114-27-7,13114277,"2-Buten-1-ol, 2-methyl-4-(1H-purin-6-ylamino)-","2Buten1ol, 2methyl4(1Hpurin6ylamino)",6-(4-Hydroxy-3-methylbut-2-enylamino)purine,6(4Hydroxy3methylbut2enylamino)purine
,(Z)-2-methyl-4-(7H-purin-6-ylamino)but-2-en-1-ol,(Z)2methyl4(7Hpurin6ylamino)but2en1ol,2-methyl-4-(7H-purin-6-ylamino)but-2-en-1-ol,2methyl4(7Hpurin6ylamino)but2en1ol,131140-27-7,131140277,AKOS030228
159,MCULE-7761672825,MCULE7761672825,M,TMS2181,TMS2179,trans-Zeatin,Zeatin}

> <pdid>
PD087002

> <targets>
{ERK,MEK,Endogenous Metabolite}

> <classes>
{MAPK/ERK Pathway,Stem Cell/Wnt,Metabolic Enzyme/Protease}

> <pubchem_cids>
{15419}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 26 31  0  0  0  0            999 V2000
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 O   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.9492    0.8772    0.0000 O   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -1.9915    4.2792    0.0000 C   0  0
   -2.9969    5.3923    0.0000 O   0  0
   -4.3663    4.7800    0.0000 C   0  0
   -5.6673    5.5280    0.0000 C   0  0
   -5.7817    7.0187    0.0000 C   0  0
   -7.1347    7.6663    0.0000 C   0  0
   -8.3721    6.8183    0.0000 C   0  0
   -9.8293    7.1705    0.0000 O   0  0
  -10.6148    5.8926    0.0000 C   0  0
   -9.6421    4.7507    0.0000 O   0  0
   -8.2564    5.3228    0.0000 C   0  0
   -6.9034    4.6752    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9  1  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
 25 26  2  0
 26 18  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24319

> <plate>
PLATE 011

> <well>
H2

> <supplier_cmpd_name>
Asarinin

> <ctcr_id>
5105

> <supplier_cmpd_id>
T5S1959

> <smiles>
C1Oc2ccc(cc2O1)C3OCC4C3COC4c5ccc6OCOc6c5

> <pd_targets>
{CYP4F2,CYP2C19,CYP2C9,CYP2D6,CYP3A4,MAPT}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450","Cytochrome P450 family 4","Cytochrome P450 family 4F","Cytochrome P450 4F2","Other cytosolic protein","Cytochrome P450 family 2","Cytochrome P450 family 3","Cytochrome P450 
family 2C","Cytochrome P450 family 2D","Cytochrome P450 family 3A","Cytochrome P450 2C19","Cytochrome P450 2C9","Cytochrome P450 2D6","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP4 family","CYP2 family: drug metabolising subset","CYP3 family"}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Cytochrome P450 - arranged by substrate type",Eicosanoids,"Neuronal System","Metabolism of lipids","Transmission across 
Chemical Synapses","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal transmission","Biosynthesis of DHA-derived SPMs","Activation of NMDA 
receptors and postsynaptic events",Xenobiotics,"Biosynthesis of maresins","Post NMDA receptor activation events","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","Activation of AMPK downstream o
f NMDARs"}

> <broad_targets>
{}

> <broad_moa>
{"NFkB pathway inhibitor"}

> <synonyms>
{Asarinin,d-Sesamin,dSesamin,"d Sesamin",DESAMIN,"PSEUDO CUBEBIN","Sesamin, (+)-","Sesamin, (+)",NSC640330,7076-24-6,7076246,"7076 24 6",D-(+)-Sesamin,D(+)Sesamin,"D (+) Sesamin",NSC36403,"AI 3-21202"
,"AI 321202","AI 3 21202",133-05,13305,S2392,Sesamin}

> <pdid>
PD020839

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5204}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 50 55  0  0  0  0            999 V2000
    6.1241   -2.1092    0.0000 C   0  0
    5.4145   -3.4308    0.0000 O   0  0
    3.9144   -3.4780    0.0000 C   0  0
    3.1265   -2.2016    0.0000 C   0  0
    1.6321   -2.2464    0.0000 C   0  0
    0.9157   -3.5662    0.0000 C   0  0
    1.7035   -4.8426    0.0000 C   0  0
    3.2029   -4.7985    0.0000 C   0  0
    3.9907   -6.0749    0.0000 O   0  0
    0.9889   -6.1624    0.0000 O   0  0
   -0.5105   -6.2044    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    2.4258    1.2743    0.0000 C   0  0
    1.9623    2.7009    0.0000 O   0  0
    0.4623    2.7009    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 O   0  0
   -0.4201    3.9148    0.0000 C   0  0
    0.0839    5.3223    0.0000 C   0  0
   -0.8869    6.4658    0.0000 C   0  0
   -2.3626    6.1967    0.0000 C   0  0
   -2.8675    4.7842    0.0000 C   0  0
   -1.8966    3.6408    0.0000 C   0  0
   -4.3434    4.5120    0.0000 O   0  0
   -4.8462    3.0988    0.0000 C   0  0
   -3.3363    7.3388    0.0000 O   0  0
   -4.8124    7.0675    0.0000 C   0  0
   -5.7873    8.2076    0.0000 C   0  0
   -7.2620    7.9335    0.0000 C   0  0
   -7.7620    6.5192    0.0000 C   0  0
   -6.7872    5.3791    0.0000 C   0  0
   -5.3125    5.6533    0.0000 O   0  0
   -7.2845    3.9631    0.0000 C   0  0
   -6.3082    2.8244    0.0000 O   0  0
   -9.2367    6.2451    0.0000 O   0  0
   -8.2397    9.0722    0.0000 O   0  0
   -9.7148    8.7958    0.0000 C   0  0
  -10.7856    9.8280    0.0000 C   0  0
  -12.1009    9.1070    0.0000 C   0  0
  -11.8217    7.6332    0.0000 C   0  0
  -10.3337    7.4434    0.0000 O   0  0
  -13.3097    8.2401    0.0000 C   0  0
  -13.1866    6.7452    0.0000 O   0  0
  -12.2009   10.6037    0.0000 O   0  0
  -10.5869   11.3148    0.0000 O   0  0
   -5.2874    9.6218    0.0000 O   0  0
   -0.3789    7.8780    0.0000 O   0  0
    1.0972    8.1449    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
 17 18  1  0
 18 19  1  0
 19 12  1  0
 16 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 20  1  0
 24 26  1  0
 26 27  1  0
 23 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 29  1  0
 33 35  1  0
 35 36  1  0
 32 37  1  0
 31 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 39  1  0
 41 44  1  0
 44 45  1  0
 41 46  1  0
 40 47  1  0
 30 48  1  0
 22 49  1  0
 49 50  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24320

> <plate>
PLATE 011

> <well>
H3

> <supplier_cmpd_name>
(-)-Syringaresnol-4-O-beta-D-apiofuranos

> <ctcr_id>
13741

> <supplier_cmpd_id>
T5S0483

> <smiles>
COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC5C(C(C(C(O5)CO)O)OC6C(C(CO6)(CO)O)O)O)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{3699764,136997-64-3,136997643,(-)-Syringaresnol-4-O-beta-D-apiofuranosyl-(1->2)-beta-D-glucopyranoside,()Syringaresnol4ObetaDapiofuranosyl(1>2)betaDglucopyranoside,FT-0697611,FT0697611,"(-)-Syringare
snol-4-O-|A-D-apiofuranosyl-(1 L2)-|A-D-glucopyranoside","()Syringaresnol4O|ADapiofuranosyl(1 L2)|ADglucopyranoside",T5S0483,(-)-Syringaresnol-4-O-beta-D-apiofuranos}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{137796357}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 14 13  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 O   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9992    0.0004    0.0000 O   0  0
   11.6999    2.2500    0.0000 C   0  0
    6.5000    2.2500    0.0000 C   0  0
    1.3000    2.2500    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  6 13  1  0
  2 14  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24321

> <plate>
PLATE 011

> <well>
H4

> <supplier_cmpd_name>
Neryl acetate

> <ctcr_id>
13742

> <supplier_cmpd_id>
TCP2830

> <smiles>
CC(=CCCC(=CCOC(=O)C)C)C

> <pd_targets>
{ALOX15,ALDH1A1,TRPA1}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Oxidoreductase,"Voltage-gated ion channel","Transient receptor potential channel"}

> <pathway_chembl>
{Enzymes,"Ion channels","Eicosanoid turnover","Voltage-gated ion channels",Lipoxygenases,"Transient Receptor Potential channels"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Metabolism of lipids","Biological oxidations","Ion channel transport","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalizati
on of compounds","Stimuli-sensing channels","Biosynthesis of DPA-derived SPMs","Ethanol oxidation","TRP channels","Biosynthesis of DPAn-3 SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins
"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"3,7-Dimethylocta-2,6-dienyl acetate","3,7Dimethylocta2,6dienyl acetate",16409-44-2,16409442,"3,7-Dimethyl-2,6-octadienyl acetate","3,7Dimethyl2,6octadienyl acetate",NERYLACETATE,"trans-Geraniol acet
ate","transGeraniol acetate","3,7-Dimethyl-2,6-octadien-1-ylacetate","3,7Dimethyl2,6octadien1ylacetate","1-Octanol, 3,7-dimethyl-, acetate, tetradehydro deriv.","1Octanol, 3,7dimethyl, acetate, tetrad
ehydro deriv.",1-Octanol,1Octanol,3,7-d,7d,TCP2830,"Neryl acetate"}

> <pdid>
PD000936

> <targets>
{Others,Calcium Channel,Endogenous Metabolite}

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

> <pubchem_cids>
{7780}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 O   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -3.9020   -3.7404    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 O   0  0
   -5.1977   -2.9829    0.0000 C   0  0
   -5.1903   -1.4829    0.0000 O   0  0
   -5.2089   -5.9859    0.0000 O   0  0
   -2.6160   -7.4949    0.0000 O   0  0
   -0.0128   -6.0039    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10  4  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13  3  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 19 21  1  0
 21 22  1  0
 18 23  1  0
 17 24  1  0
 16 25  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24322

> <plate>
PLATE 011

> <well>
H5

> <supplier_cmpd_name>
Sweroside

> <ctcr_id>
13168

> <supplier_cmpd_id>
T6S2252

> <smiles>
C=CC1C2CCOC(=O)C2=COC1OC3C(C(C(C(O3)CO)O)O)O

> <pd_targets>
{STAT3}

> <pathway_gtopdb>
{"Transcription factor"}

> <pathway_chembl>
{"Other protein targets","Transcription factors","STAT transcription factors"}

> <pathway_reactome>
{Disease,"Diseases of signal transduction by growth factor receptors and second messengers","Signaling by FGFR in disease","Signaling by FGFR1 in disease","FGFR1 mutant receptor activation","Signaling
 by cytosolic FGFR1 fusion mutants"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{LS-14516,LS14516,T6S2252,Sweroside}

> <pdid>
PD086976

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{581257}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 42 46  0  0  1  0            999 V2000
   11.6848   -5.2786    0.0000 C   0  0
   10.3832   -6.0241    0.0000 C   0  0  1  0  0  0
   10.3780   -7.5241    0.0000 C   0  0  1  0  0  0
    9.0764   -8.2697    0.0000 C   0  0  2  0  0  0
    7.7800   -7.5152    0.0000 C   0  0  2  0  0  0
    7.7850   -6.0152    0.0000 C   0  0  1  0  0  0
    9.0867   -5.2697    0.0000 O   0  0
    6.4863   -5.2629    0.0000 O   0  0
    5.1851   -6.0107    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0  2  0  0  0
    2.5847   -6.0040    0.0000 C   0  0  2  0  0  0
    1.2883   -5.2495    0.0000 C   0  0  1  0  0  0
    1.2935   -3.7495    0.0000 C   0  0  2  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    3.8915   -3.7585    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -5.1993   -3.0005    0.0000 C   0  0
   -6.4995   -3.7484    0.0000 C   0  0
   -7.7973   -2.9964    0.0000 C   0  0
   -7.7950   -1.4964    0.0000 C   0  0
   -6.4947   -0.7484    0.0000 C   0  0
   -9.0998   -3.7420    0.0000 O   0  0
  -10.3966   -2.9881    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -0.0030   -2.9951    0.0000 O   0  0
   -0.0133   -5.9950    0.0000 O   0  0
    2.5795   -7.5040    0.0000 O   0  0
    6.4784   -8.2608    0.0000 O   0  0
    9.0713   -9.7697    0.0000 O   0  0
   11.6745   -8.2786    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  6
  8  9  1  0
 10  9  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 14 16  1  6
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 20  1  0
 26 27  2  0
 27 17  1  0
 24 28  1  6
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 31 34  1  0
 34 35  1  0
 19 36  1  0
 13 37  1  1
 12 38  1  6
 11 39  1  1
  5 40  1  1
  4 41  1  1
  3 42  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24323

> <plate>
PLATE 011

> <well>
H6

> <supplier_cmpd_name>
Didymin

> <ctcr_id>
13046

> <supplier_cmpd_id>
T3787

> <smiles>
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)Oc1cc(c2C(=O)C[C@H](Oc2c1)c1ccc(cc1)OC)O)O)O)O)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Didymin,14259-47-3,14259473,Isosakuranetin-7-O-rutinoside,Isosakuranetin7Orutinoside,UNII-02Q5OS3TU3,UNII02Q5OS3TU3,02Q5OS3TU3,Q63399321,Isosakuranetin-7-beta-rutinoside,Isosakuranetin7betarutinoside
,"EINECS 238-139-6","EINECS 2381396","Didymin, analytical standard",Iso-sakuranetin-7-putinoside,Isosakuranetin7putinoside,SCHEMBL497764,HY-N2068,HYN2068,6975AA,MFCD00151177,s9235,T3787}

> <pdid>
PD065073

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{16760075}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  6  5  0  0  0  0            999 V2000
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.8993    0.7496    0.0000 O   0  0
    2.6000   -1.5000    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  0
  3  5  1  0
  1  6  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24324

> <plate>
PLATE 011

> <well>
H7

> <supplier_cmpd_name>
Oxalic acid

> <ctcr_id>
13743

> <supplier_cmpd_id>
T2O2680

> <smiles>
C(=O)(C(=O)O)O

> <pd_targets>
{NCE103,CA4,RORC,FFP,FTL,MAPT,ALDH1A1,KDM4E,HTT,MAPK1,NPSR1,KMT2A,MEN1,MITF}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Unclassified protein","Other cytosolic protein","Epigenetic regulator","Membrane receptor",Lyase,"Nuclear receptor",Transferase,Oxidoreductase,Eraser,Kinase,"Family A G
 protein-coupled receptor",Reader,"Nuclear hormone receptor subfamily 1","Lysine demethylase","Protein Kinase","Peptide receptor (family A GPCR)",Bromodomain,"Nuclear hormone receptor subfamily 1 grou
p F","Jumonji domain-containing","CMGC protein kinase group","Short peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group F member 3","CMGC protein kinase MAPK family","Neurope
ptide receptor","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Carbonic anhydrases","Nuclear hormone receptors","Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","G protein-coupled receptors","1F. Retinoic acid-related orphans","1.14.11.- H
istone demethylases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Neuropeptide S receptor","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Transport of small molecules","Gene expression (Transcription)","Vesicle-mediated transport","Neuronal System",Metabolism,"Immune System",Disease,"Metabolism of proteins","O2/CO2 exchange in erythro
cytes","RNA Polymerase II Transcription","Membrane Trafficking","Transmission across Chemical Synapses","Biological oxidations","Innate Immune System","Infectious disease","Post-translational protein 
modification","Erythrocytes take up carbon dioxide and release oxygen","Generic Transcription Pathway","trans-Golgi Network Vesicle Budding","Neurotransmitter receptors and postsynaptic signal transmi
ssion","Phase I - Functionalization of compounds","Toll-like Receptor Cascades","Leishmania infection",SUMOylation,"Transcriptional regulation by RUNX3","Golgi Associated Vesicle Biogenesis","Activati
on of NMDA receptors and postsynaptic events","Ethanol oxidation","Transcriptional Regulation by MECP2","Toll Like Receptor 5 (TLR5) Cascade","Leishmania parasite growth and survival","SUMO E3 ligases
 SUMOylate target proteins","RUNX3 Regulates Immune Response and Cell Migration","Post NMDA receptor activation events","Regulation of MECP2 expression and activity","MyD88 cascade initiated on plasma
 membrane","Anti-inflammatory response favouring Leishmania parasite infection","SUMOylation of transcription factors","Activation of AMPK downstream of NMDARs","MAP kinase activation","ADORA2B mediat
ed anti-inflammatory cytokines production","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"oxalic acid","ethanedioic acid",144-62-7,144627,Aktisal,Aquisal,"Oxiric acid",Oxalsaeure,Oxaalzuur,"Kyselina stavelova","Acide oxalique","Acido ossalico","Acidum oxalicum","Caswell No. 625","Oxaalzu
ur (Dutch)","Oxalsaeure (German)",NCI-C55209,NCIC55209,Eth,T2O2680,"Oxalic acid"}

> <pdid>
PD006668

> <targets>
{Others,Endogenous Metabolite}

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

> <pubchem_cids>
{971}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    3.1884    2.6409    0.0000 C   0  0
    2.3979    3.8950    0.0000 C   0  0
    3.3718    5.0359    0.0000 C   0  0
    4.7577    4.4622    0.0000 C   0  0
    4.6405    2.9668    0.0000 O   0  0
    6.0366    5.2427    0.0000 C   0  0
    7.3540    4.5255    0.0000 O   0  0
    3.0212    6.4943    0.0000 O   0  0
    0.9018    4.0031    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  6  1  0
  9 11  1  0
 11 12  1  0
  8 13  1  0
  7 14  1  0
  4 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19  3  1  0
 19 20  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24325

> <plate>
PLATE 011

> <well>
H8

> <supplier_cmpd_name>
Xanthosine

> <ctcr_id>
13744

> <supplier_cmpd_id>
TMO2681

> <smiles>
C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=O)NC2=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{9-.beta.-D-Ribofuranosylxanthine,9.beta.DRibofuranosylxanthine,".beta.-D-Ribofuranoside, xanthine-9",".beta.DRibofuranoside, xanthine9","9-pentofuranosyl-3,9-dihydro-1H-purine-2,6-dione","9pentofuran
osyl3,9dihydro1Hpurine2,6dione",ACMC-20aj9k,ACMC20aj9k,"Xanthosine (Not validated)",SCHEMBL6676995,CHEMBL1880013,SCHEMBL21602879,NSC18930,9-(3,9(3,4-dihydroxy-5-(hydrox,4dihydroxy5(hydrox,T5084,TMO268
1,"Xanthosine dihydrate",Xanthosine}

> <pdid>
PD087000

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{1189}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  8  8  0  0  0  0            999 V2000
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -0.0031    2.7742    0.0000 C   0  0
   -1.3033    3.5223    0.0000 O   0  0
    1.2946    3.5265    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  3  6  1  0
  6  7  2  0
  6  8  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24326

> <plate>
PLATE 011

> <well>
H9

> <supplier_cmpd_name>
proline

> <ctcr_id>
11345

> <supplier_cmpd_id>
T2O2683

> <smiles>
C1CC(NC1)C(=O)O

> <pd_targets>
{LEF,ACE,LMNA,PPIB,PPIA,GRIN1,FFP}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Ion channel",Protease,Isomerase,"Ligand-gated ion channel",Transferase,"Metallo protease","Ionotropic glutamate receptor","Metallo protease MAE clan","NMDA receptor","
Metallo protease M34 family","Metallo protease M2 family"}

> <pathway_chembl>
{Enzymes,"Ion channels","Peptidases and proteinases","Peptidyl-prolyl cis/trans isomerases","Ligand-gated ion channels","MA: Metallo (M) Peptidases","Ionotropic glutamate receptors","M2: Angiotensin-c
onverting  (ACE and ACE2)"}

> <pathway_reactome>
{Disease,"Metabolism of proteins","Cell Cycle","Extracellular matrix organization","Neuronal System","Infectious disease","Peptide hormone metabolism",Mitotic,"Collagen formation","Transmission across
 Chemical Synapses","Uptake and actions of bacterial toxins","Metabolism of Angiotensinogen to Angiotensins","M Phase","Collagen biosynthesis and modifying enzymes","HIV Infection","Neurotransmitter r
eceptors and postsynaptic signal transmission","Uptake and function of anthrax toxins","Mitotic Metaphase and Anaphase","HIV Life Cycle","Activation of NMDA receptors and postsynaptic events","Mitotic
 Anaphase","Early Phase of HIV Life Cycle","Post NMDA receptor activation events","Nuclear Envelope (NE) Reassembly","Reverse Transcription of HIV RNA","CREB1 phosphorylation through NMDA receptor-med
iated activation of RAS signaling","Initiation of Nuclear Envelope (NE) Reformation","Minus-strand DNA synthesis","Ras activation upon Ca2+ influx through NMDA receptor"}

> <broad_targets>
{EPRS,L3HYPDH,P3H1,P3H2,P3H3,P4HA1,P4HA2,PARS2,PPIA,PPIB,PPIC,PPIF,PPIG,PPIH,PRODH,PROSC,PYCR1,PYCR2,PYCRL,SLC6A14,SLC6A7}

> <broad_moa>
{"glutamate receptor agonist"}

> <synonyms>
{DL-Proline,DLProline,609-36-9,609369,proline,"pyrrolidine-2-carboxylic acid","pyrrolidine2carboxylic acid",H-DL-Pro-OH,HDLProOH,"Proline, DL-","Proline, DL","2-Pyrrolidine carboxylic acid","2Pyrrolid
ine carboxylic acid",MFCD00005250,Hpro,"(+/-)-Pyrrolidine-2-carboxylic acid","(+/)Pyrrolidine2carboxylic acid","L-Proline, homopolymer","LProline, homopolymer","D-Pyrrolidine-2-carboxylic acid","DPyrr
olidine2carboxylic acid",NSC97923,Prol,T2O2683}

> <pdid>
PD007581

> <targets>
{"Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{614}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 66 73  0  0  0  0            999 V2000
    4.1483    1.4489    0.0000 C   0  0
    4.6623    0.0397    0.0000 C   0  0
    3.6990   -1.1100    0.0000 C   0  0
    4.2130   -2.5192    0.0000 C   0  0
    5.6904   -2.7786    0.0000 C   0  0
    6.6538   -1.6289    0.0000 C   0  0
    6.1397   -0.2197    0.0000 O   0  0
    8.1326   -1.8855    0.0000 O   0  0
    9.0949   -0.7338    0.0000 C   0  0
   10.3940   -1.4837    0.0000 C   0  0
   11.6930   -0.7337    0.0000 C   0  0
   11.6929    0.7663    0.0000 C   0  0
   10.3938    1.5163    0.0000 C   0  0
    9.0948    0.7662    0.0000 C   0  0
    9.1315    2.2658    0.0000 C   0  0
    7.8314   -0.0054    0.0000 C   0  0
    6.4967    0.6791    0.0000 O   0  0
   10.3938    3.0163    0.0000 C   0  0
   11.6928    3.7663    0.0000 C   0  0
   12.9918    3.0164    0.0000 C   0  0
   12.9919    1.5164    0.0000 C   0  0
   14.2910    0.7664    0.0000 C   0  0
   15.5900    1.5165    0.0000 C   0  0
   15.5899    3.0165    0.0000 C   0  0
   16.8889    3.7665    0.0000 C   0  0
   18.1880    3.0166    0.0000 C   0  0
   19.4870    3.7667    0.0000 C   0  0
   19.4869    5.2667    0.0000 C   0  0
   18.1879    6.0166    0.0000 C   0  0
   16.8888    5.2665    0.0000 C   0  0
   15.5898    6.0165    0.0000 C   0  0
   14.2908    5.2664    0.0000 C   0  0
   14.2908    3.7664    0.0000 C   0  0
   12.9918    4.5164    0.0000 C   0  0
   15.5897    7.5165    0.0000 O   0  0
   16.8888    6.7674    0.0000 C   0  0
   18.1873    7.5183    0.0000 O   0  0
   19.4517    2.2671    0.0000 C   0  0
   20.7680    4.5470    0.0000 C   0  0
   11.6928    2.2663    0.0000 C   0  0
   12.9920    0.0164    0.0000 C   0  0
    6.2075   -4.1876    0.0000 O   0  0
    7.6861   -4.4451    0.0000 C   0  0
    8.2050   -5.8525    0.0000 C   0  0
    9.6833   -6.1069    0.0000 C   0  0
   10.6427   -4.9539    0.0000 C   0  0
   10.1239   -3.5464    0.0000 C   0  0
    8.6456   -3.2921    0.0000 O   0  0
   11.0815   -2.3908    0.0000 C   0  0
   12.5604   -2.6412    0.0000 O   0  0
   12.1210   -5.2082    0.0000 O   0  0
   10.2021   -7.5143    0.0000 O   0  0
    7.2456   -7.0056    0.0000 O   0  0
    3.2514   -3.6716    0.0000 O   0  0
    1.7725   -3.4160    0.0000 C   0  0
    0.8098   -4.5663    0.0000 C   0  0
   -0.6677   -4.3078    0.0000 C   0  0
   -1.1827   -2.8990    0.0000 C   0  0
   -0.2201   -1.7486    0.0000 C   0  0
    1.2575   -2.0071    0.0000 O   0  0
   -0.7324   -0.3379    0.0000 C   0  0
    0.2319    0.8111    0.0000 O   0  0
   -2.6602   -2.6405    0.0000 O   0  0
   -1.6304   -5.4582    0.0000 O   0  0
    1.3247   -5.9752    0.0000 O   0  0
    2.2216   -0.8506    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 13 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 12  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 25  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 24  1  0
 33 20  1  0
 33 34  1  0
 31 35  1  0
 30 36  1  0
 36 37  1  0
 27 38  1  0
 27 39  1  0
 20 40  1  0
 12 41  1  0
  5 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 43  1  0
 47 49  1  0
 49 50  1  0
 46 51  1  0
 45 52  1  0
 44 53  1  0
  4 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 55  1  0
 59 61  1  0
 61 62  1  0
 58 63  1  0
 57 64  1  0
 56 65  1  0
  3 66  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24327

> <plate>
PLATE 011

> <well>
H10

> <supplier_cmpd_name>
Buddlejasaponin IVb

> <ctcr_id>
13203

> <supplier_cmpd_id>
T3S0601

> <smiles>
CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC5=C6CC(CCC6(C(CC54C)O)CO)(C)C)C)C)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Buddlejasaponin Ivb",FT-0775428,FT0775428,T3S0601,"Buddlejasaponin IVb"}

> <pdid>
PD087425

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{124222337}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -9.0975    0.7432    0.0000 O   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -6.4965    5.2441    0.0000 O   0  0
   -5.1957    5.9927    0.0000 C   0  0
   -3.8991    5.2382    0.0000 O   0  0
   -2.5975    5.9838    0.0000 C   0  0
   -1.3019    5.2262    0.0000 C   0  0
   -1.3091    3.7263    0.0000 O   0  0
   -2.5924    7.4838    0.0000 C   0  0
   -1.2908    8.2293    0.0000 O   0  0
   -3.8888    8.2382    0.0000 C   0  0
   -3.8837    9.7382    0.0000 O   0  0
   -5.1904    7.4927    0.0000 C   0  0
   -6.4869    8.2472    0.0000 O   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 16  1  0
 25 26  1  0
 14 27  2  0
 27  9  1  0
  6 28  1  0
 28 29  2  0
 29  3  1  0
 29 30  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24328

> <plate>
PLATE 011

> <well>
H11

> <supplier_cmpd_name>
Rhaponiticin

> <ctcr_id>
2417

> <supplier_cmpd_id>
T5S0384

> <smiles>
COc1ccc(/C=C/c2cc(O)cc(OC3OC(CO)C(O)C(O)C3O)c2)cc1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Ponticin,NSC43321,"Rhapontigenin, 3-.beta.-D-glucopyranoside","NSC 43321",CHEMBL1987358,SCHEMBL14027192,NSC-43321,"Glucopyranoside, rhapontigenin-3, .beta.-D-","4'-Methoxy-3,3',5-stilbenetriol-3-.bet
a.-D-glucopyranoside",T5S0384,Rhaponiticin}

> <pdid>
PD011670

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5351164}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    6.4964    0.7591    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
    7.8003   -1.4887    0.0000 C   0  0
    9.0983   -0.7368    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11  6  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 10  1  0
  2 15  1  0
 15 16  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24329

> <plate>
PLATE 012

> <well>
A2

> <supplier_cmpd_name>
trans-Zeatin

> <ctcr_id>
12496

> <supplier_cmpd_id>
TMS2181

> <smiles>
CC(=CCNC1=NC=NC2=C1NC=N2)CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{RANSZEATI,13114-27-7,13114277,"2-Buten-1-ol, 2-methyl-4-(1H-purin-6-ylamino)-","2Buten1ol, 2methyl4(1Hpurin6ylamino)",6-(4-Hydroxy-3-methylbut-2-enylamino)purine,6(4Hydroxy3methylbut2enylamino)purine
,(Z)-2-methyl-4-(7H-purin-6-ylamino)but-2-en-1-ol,(Z)2methyl4(7Hpurin6ylamino)but2en1ol,2-methyl-4-(7H-purin-6-ylamino)but-2-en-1-ol,2methyl4(7Hpurin6ylamino)but2en1ol,131140-27-7,131140277,AKOS030228
159,MCULE-7761672825,MCULE7761672825,M,TMS2181,TMS2179,trans-Zeatin,Zeatin}

> <pdid>
PD087002

> <targets>
{ERK,MEK,Endogenous Metabolite}

> <classes>
{MAPK/ERK Pathway,Stem Cell/Wnt,Metabolic Enzyme/Protease}

> <pubchem_cids>
{15419}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 13 12  0  0  0  0            999 V2000
    7.7999    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2992    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  1  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24330

> <plate>
PLATE 012

> <well>
A3

> <supplier_cmpd_name>
10-Hydroxydecanoic Acid

> <ctcr_id>
12112

> <supplier_cmpd_id>
TMO2685

> <smiles>
C(CCCCC(=O)O)CCCCO

> <pd_targets>
{NS1,PLG,LMNA,KMT2A,MEN1,RECQL,THRB,PLAT,LPA,GPR84,NPSR1,BLM,NFKB1,SLC6A1}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,"Other nuclear protein","Epigenetic regulator","Transcription factor",Protease,Reader,"Nuclear receptor","Serine protease",Bromodomain,"Nuclear hormone receptor subfamil
y 1","Serine protease PA clan","Nuclear hormone receptor subfamily 1 group A","Serine protease S1A subfamily","Nuclear hormone receptor subfamily 1 group A member 2","Membrane receptor","Family A G pr
otein-coupled receptor","Other cytosolic protein",Transporter,"Electrochemical transporter","Peptide receptor (family A GPCR)","SLC superfamily of solute carriers","Short peptide receptor (family A GP
CR)","SLC06 neurotransmitter transporter family","Neuropeptide receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Peptidases and proteinases","Nuclear hormone receptors","PA: Serine (S) Peptidases","1A. Thyroid hormone receptors","S1: Chymotrypsin","G protein-coupled receptors","Orphan and oth
er 7TM receptors","Class A Orphans",Transporters,"SLC superfamily of solute carriers","Neuropeptide S receptor","SLC6 neurotransmitter transporter family","GABA transporter subfamily"}

> <pathway_reactome>
{Hemostasis,"Cell Cycle","Metabolism of proteins","Signal Transduction","Transport of small molecules","Platelet activation","signaling and aggregation",Mitotic,"Post-translational protein modificatio
n","Signaling by Receptor Tyrosine Kinases","Plasma lipoprotein assembly",remodeling,"and clearance","Response to elevated platelet cytosolic Ca2+","M Phase",SUMOylation,"Signaling by PDGF","Plasma li
poprotein remodeling","Platelet degranulation","Mitotic Metaphase and Anaphase","SUMO E3 ligases SUMOylate target proteins","LDL remodeling","Mitotic Anaphase","SUMOylation of intracellular receptors"
,"Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation",Disease,"Infectious disease","Leishmania infection","Leishmania parasite growth and survival","Anti-inflammatory r
esponse favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory cytokines production","DNA Repair","Immune System","Neuronal System","DNA Double-Strand Break Repair","Cytokine Sig
naling in Immune system","Transmission across Chemical Synapses","Homology Directed Repair","Signaling by Interleukins","Neurotransmitter release cycle","HDR through Homologous Recombination (HRR) or 
Single Strand Annealing (SSA)","Interleukin-1 family signaling","GABA synthesis",release,"reuptake and degradation","HDR through Homologous Recombination (HRR)","Interleukin-1 signaling","Reuptake of 
GABA","Homologous DNA Pairing and Strand Exchange","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{LPA,PLAT,PLG}

> <broad_moa>
{"plasminogen activator inhibitor"}

> <synonyms>
{"0HYDROXYDECANOIC ACI","10-Hydroxydecanoic acid","10Hydroxydecanoic acid",1679-53-4,1679534,10-Hydroxydecanoate,10Hydroxydecanoate,"10-hydroxycapric acid","10hydroxycapric acid","Decanoic acid, 10-hy
droxy-","Decanoic acid, 10hydroxy",UNII-NP03XO416B,UNIINP03XO416B,MFCD00010510,"10-hydroxy capric acid","10hydroxy capric acid","10-hydroxy-decanoic acid","10hydroxydecanoic acid","NSC 15139",NP03XO41
6B,10-Hydroxydecano,10Hydroxydecano,TMO2685,T4879,"10-Hydroxydecanoic Acid","12-Hydroxydodecanoic acid"}

> <pdid>
PD002819

> <targets>
{Antibacterial}

> <classes>
{Microbiology&virology}

> <pubchem_cids>
{74300}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 49 48  0  0  1  0            999 V2000
    1.9393   -5.1194    0.0000 O   0  0
    2.6950   -4.4644    0.0000 C   0  0  1  0  0  0
    4.1618   -4.7781    0.0000 C   0  0  2  0  0  0
    4.7702   -6.1492    0.0000 O   0  0
    4.9134   -3.4800    0.0000 C   0  0  2  0  0  0
    3.9111   -2.3640    0.0000 O   0  0
    2.5951   -3.0043    0.0000 C   0  0  2  0  0  0
    1.2945   -3.7533    0.0000 C   0  0
    1.2928   -4.7533    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -3.8990   -0.7455    0.0000 O   0  0
   -5.2003   -1.4932    0.0000 C   0  0  2  0  0  0
   -6.4994   -0.7433    0.0000 C   0  0  2  0  0  0
   -6.4994    0.7567    0.0000 O   0  0
   -7.7985   -1.4932    0.0000 C   0  0  1  0  0  0
   -9.0975   -0.7432    0.0000 O   0  0
   -7.7985   -2.9932    0.0000 C   0  0  2  0  0  0
   -6.4995   -3.7433    0.0000 C   0  0  2  0  0  0
   -5.2004   -2.9933    0.0000 O   0  0
   -6.5026   -5.2441    0.0000 C   0  0
   -7.8034   -5.9926    0.0000 O   0  0
   -7.8065   -7.4935    0.0000 C   0  0  1  0  0  0
   -6.5075   -8.2436    0.0000 O   0  0
   -6.5076   -9.7436    0.0000 C   0  0  2  0  0  0
   -5.2063  -10.4914    0.0000 C   0  0
   -3.9083   -9.7396    0.0000 O   0  0
   -7.8067  -10.4936    0.0000 C   0  0  2  0  0  0
   -7.8067  -11.9936    0.0000 O   0  0
   -9.1057   -9.7435    0.0000 C   0  0  2  0  0  0
  -10.4047  -10.4934    0.0000 O   0  0
   -9.1056   -8.2435    0.0000 C   0  0  1  0  0  0
  -10.4046   -7.4935    0.0000 O   0  0
   -9.0975   -3.7432    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    6.4040   -3.3284    0.0000 C   0  0
    7.2824   -4.5443    0.0000 O   0  0
   17.2829   -4.4968    0.0000 O   0  0
   14.7829   -4.4968    0.0000 O   0  0
   12.2829   -4.4968    0.0000 O   0  0
    9.7829   -4.4968    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  1
  8  9  1  0
  7 10  1  0
 11 10  1  1
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 11  1  0
 17 19  1  6
 19 20  1  0
 21 20  1  1
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 21  1  0
 27 29  1  6
 29 30  1  0
 31 30  1  1
 31 32  1  0
 32 33  1  0
 33 34  1  6
 34 35  1  0
 33 36  1  0
 36 37  1  6
 36 38  1  0
 38 39  1  6
 38 40  1  0
 40 31  1  0
 40 41  1  1
 26 42  1  6
 16 43  1  1
  5 44  1  6
 44 45  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24331

> <plate>
PLATE 012

> <well>
A4

> <supplier_cmpd_name>
Raffinose

> <ctcr_id>
11309

> <supplier_cmpd_id>
T3S0309

> <smiles>
O[C@H]1[C@H](O)[C@H](O[C@@]1(CO)O[C@@H]1[C@H](O)[C@@H](O)[C@@H]([C@H](O1)CO[C@@H]1[C@H](O)[C@@H](O)[C@H]([C@H](O1)CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O)O)CO.O.O.O.O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"STACHYOSE TETRAHYDRAT","Stachyose tetrahydrate","stachyose hydrate","Stachyose hydrate(1:x)","Stachyose (tetrahydrate)",10094-58-3,10094583,54261-98-2,54261982,STACHYOSETETRAHYDRATE,s5102,AKOS025311
600,CCG-270424,CCG270424,HY-113529,HY113529,CS-0062651,CS0062651,W-106081,W106081,W-200640,W200640,T3S0309,T2713,Raffinose,"D-Stachyose tetrahydrate"}

> <pdid>
PD039539

> <targets>
{Others,Apoptosis}

> <classes>
{Others,Apoptosis}

> <pubchem_cids>
{2724335}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 31 36  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.5076   -2.9665    0.0000 C   0  0
   -6.9994   -3.1233    0.0000 C   0  0
   -7.6095   -1.7530    0.0000 C   0  0
   -9.1001   -1.5957    0.0000 C   0  0
   -9.9818   -2.8093    0.0000 C   0  0
  -11.4736   -2.6525    0.0000 O   0  0
   -9.3717   -4.1796    0.0000 C   0  0
   -7.8799   -4.3363    0.0000 C   0  0
   -7.2697   -5.7066    0.0000 C   0  0
   -8.1514   -6.9202    0.0000 C   0  0
   -9.6432   -6.7634    0.0000 C   0  0
  -10.2533   -5.3931    0.0000 C   0  0
  -10.5248   -7.9770    0.0000 O   0  0
   -6.3881   -4.4928    0.0000 C   0  0
   -1.2817    2.2191    0.0000 C   0  0
   -3.9144    2.2193    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 12 13  1  0
 13 14  1  0
 14  5  1  0
 14 15  1  0
 15  2  1  0
 11 16  1  0
 16 17  1  0
 17 18  1  0
 18 10  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 17  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 26 28  1  0
 23 29  1  0
  6 30  1  0
  6 31  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24332

> <plate>
PLATE 012

> <well>
A5

> <supplier_cmpd_name>
Peiminine

> <ctcr_id>
13032

> <supplier_cmpd_id>
T6S0105

> <smiles>
CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(=O)C6C5(CCC(C6)O)C)(C)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"3,20-Dihydroxycevan-6-one","3,20Dihydroxycevan6one",Kashmirine,18059-10-4,18059104,"Cevan-6-one, 3,20-dihydroxy-, (3beta,5alpha)-","Cevan6one, 3,20dihydroxy, (3beta,5alpha)","3,20-Dihydroxycevan-6-o
ne #","3,20Dihydroxycevan6one #",BBL033917,NSC282170,STL372912,AKOS025247998,NSC-282170,LS-15209,LS15209,DB-044399,DB044399,DB-053997,DB053997,T6S0105,T6S0109,Peiminine,Sipeimine}

> <pdid>
PD012037

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5221}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    6.4983   -0.7414    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13  8  1  0
 13 14  1  0
 14 15  1  0
 15  6  1  0
 15 16  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24333

> <plate>
PLATE 012

> <well>
A6

> <supplier_cmpd_name>
Ethyl coumarin-3-carboxylate

> <ctcr_id>
13745

> <supplier_cmpd_id>
TJS0311

> <smiles>
CCOC(=O)C1=CC2=CC=CC=C2OC1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"THYL COUMARIN3CARBOXYLAT",1846-76-0,1846760,"Ethyl coumarin-3-carboxylate","Ethyl coumarin3carboxylate","Ethyl 2-oxo-2H-chromene-3-carboxylate","Ethyl 2oxo2Hchromene3carboxylate",3-Ethoxycarbonylcou
marin,3Ethoxycarbonylcoumarin,"Ethyl 3-coumarincarboxylate","Ethyl 3coumarincarboxylate",3-Carbethoxycoumarin,3Carbethoxycoumarin,"ethyl 2-oxochromene-3-carboxylate","ethyl 2oxochromene3carboxylate","
Coumarin-3-carboxylic acid eth","Coumarin3carboxylic acid eth",TJS0311}

> <pdid>
PD088069

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{15800}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 14 15  0  0  0  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.4133    1.7530    0.0000 O   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -0.3115    2.9665    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10  5  1  0
 10 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14  7  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24334

> <plate>
PLATE 012

> <well>
A7

> <supplier_cmpd_name>
Kakuol

> <ctcr_id>
12588

> <supplier_cmpd_id>
T3S1960

> <smiles>
CCC(=O)C1=CC2=C(C=C1O)OCO2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Kakuol,Kakoul,18607-90-4,18607904,"1-(6-hydroxy-1,3-benzodioxol-5-yl)propan-1-one","1(6hydroxy1,3benzodioxol5yl)propan1one",CHEBI:80841,DTXSID50171850,HY-N2446,HYN2446,MFCD24717047,ZINC14818095,AKOS0
30530338,"2-Hydroxy-4,5-methylenedioxypropiophenone","2Hydroxy4,5methylenedioxypropiophenone",CS-0022672,CS0022672,FT-0775497,FT0775497,2'-Hydroxy-4',2'Hydroxy4',5'-methylenedioxy,5'methylenedioxy,T3S
1960}

> <pdid>
PD087455

> <targets>
{Antifungal}

> <classes>
{Microbiology&virology}

> <pubchem_cids>
{596894}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    5.1937   -3.0093    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2570    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11  6  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24335

> <plate>
PLATE 012

> <well>
A8

> <supplier_cmpd_name>
trans-Benzylideneacetone

> <ctcr_id>
13746

> <supplier_cmpd_id>
TCS1554

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

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RANSBENZYLIDENEACETON,4-PHENYL-3-BUTEN-2-ONE,4PHENYL3BUTEN2ONE,4-Phenyl-but-3-en-2-one,4Phenylbut3en2one,trans-Benzylideneacetone;Benzalacetone,transBenzylideneacetone;Benzalacetone,DSSTox_CID_5662,D
SSToxCID5662,DSSTox-CID-5662,"DSSTox CID 5662",DSSTox_RID_77874,DSSToxRID77874,DSSTox-RID-77874,"DSSTox RID 77874",DSSTox_GSID_25662,DSSToxGSID25662,DSSTox-GSID-25662,"DSSTox GSID 25662",benzylidenace
tone,CAS-122-57-6,CAS122576,acetylstyrol,ACMC-20aplv,ACMC20aplv,"BENZAL ACETONE",ACMC-1BSM7,ACMC1BSM7,1-Phenylb,1Phenylb,TCS1554,trans-Benzylideneacetone}

> <pdid>
PD158292

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{15909}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8994   -0.7523    0.0000 N   0  3
   -5.1973   -1.5041    0.0000 O   0  0
   -3.9020    0.7477    0.0000 O   0  5
   -3.8971   -3.7500    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  3
  8  2  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12  7  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 11 16  1  0
M  CHG  2  13   1  15  -1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24336

> <plate>
PLATE 012

> <well>
A9

> <supplier_cmpd_name>
7-hydroxy-4-methyl-8-nitrocoumarin

> <ctcr_id>
13747

> <supplier_cmpd_id>
TJS0312

> <smiles>
CC1=CC(=O)OC2=C1C=CC(=C2[N+](=O)[O-])O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{903769,7-Hydroxy-4-methyl-8-nitrocoumarin,7Hydroxy4methyl8nitrocoumarin,19037-69-5,19037695,7-Hydroxy-4-methyl-8-nitro-2H-chromen-2-one,7Hydroxy4methyl8nitro2Hchromen2one,7-hydroxy-4-methyl-8-nitroch
romen-2-one,7hydroxy4methyl8nitrochromen2one,MFCD00051824,"2H-1-Benzopyran-2-one,7-hydroxy-4-methyl-8-nitro-","2H1Benzopyran2one,7hydroxy4methyl8nitro",NSC382373,2H-1-Benzopyran-2-one,2H1Benzopyran2on
e,7-hydroxy-4-met,7hydroxy4met,TJS0312,7-hydroxy-4-methyl-8-nitrocoumarin}

> <pdid>
PD087961

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5376327}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 62 70  0  0  1  0            999 V2000
    5.1839   -7.5115    0.0000 C   0  0  1  0  0  0
    3.8828   -8.2580    0.0000 C   0  0  1  0  0  0
    3.8786   -9.7580    0.0000 C   0  0  2  0  0  0
    5.1755  -10.5116    0.0000 C   0  0  1  0  0  0
    6.4766   -9.7652    0.0000 C   0  0  2  0  0  0
    6.4808   -8.2652    0.0000 O   0  0
    7.7728  -10.5220    0.0000 C   0  0
    9.0759   -9.7791    0.0000 O   0  0
    5.1713  -12.0116    0.0000 O   0  0
    3.0112  -10.2556    0.0000 O   0  0
    3.0181   -7.7556    0.0000 O   0  0
    5.1851   -6.0107    0.0000 O   0  0
    3.8864   -5.2585    0.0000 C   0  0  1  0  0  0
    2.5847   -6.0040    0.0000 C   0  0  2  0  0  0
    1.2883   -5.2495    0.0000 C   0  0  2  0  0  0
    1.2935   -3.7495    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    3.8915   -3.7585    0.0000 C   0  0  2  0  0  0
    5.1924   -3.0099    0.0000 O   0  0
    5.1955   -1.5091    0.0000 C   0  0  1  0  0  0
    6.4945   -0.7590    0.0000 C   0  0  1  0  0  0
    6.4946    0.7410    0.0000 C   0  0  1  0  0  0
    5.1955    1.4910    0.0000 C   0  0  2  0  0  0
    3.8965    0.7410    0.0000 C   0  0  1  0  0  0
    3.8964   -0.7590    0.0000 O   0  0
    2.5975    1.4911    0.0000 C   0  0
    5.1956    2.9910    0.0000 O   0  0
    7.7936    1.4909    0.0000 O   0  0
    7.3605   -1.2590    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0  1  0  0  0
   -3.8971    3.7500    0.0000 C   0  0  2  0  0  0
   -4.2297    5.2071    0.0000 C   0  0
   -5.7225    5.3543    0.0000 C   0  0  2  0  0  0
   -6.8416    6.3501    0.0000 O   0  0
   -8.1358    5.5918    0.0000 C   0  0  2  0  0  0
   -7.8146    4.1266    0.0000 C   0  0  2  0  0  0
   -6.3238    3.9801    0.0000 C   0  0  2  0  0  0
   -5.1962    3.0000    0.0000 C   0  0  1  0  0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    0.0000    0.0000 C   0  0
   -6.5611    2.3779    0.0000 C   0  0
   -8.8109    3.0053    0.0000 C   0  0
   -9.1439    6.7639    0.0000 N   0  0
  -10.6298    6.5586    0.0000 C   0  0
  -11.1949    5.1691    0.0000 C   0  0  1  0  0  0
  -10.2742    3.9849    0.0000 C   0  0
   -8.7883    4.1903    0.0000 C   0  0
  -12.6808    4.9638    0.0000 C   0  0
   -0.0125   -5.9981    0.0000 C   0  0
   -0.0156   -7.4981    0.0000 O   0  0
    2.5795   -7.5040    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  6
  7  8  1  0
  4  9  1  1
  3 10  1  6
  2 11  1  1
  1 12  1  6
 13 12  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 18 19  1  6
 20 19  1  6
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 24 26  1  1
 23 27  1  6
 22 28  1  1
 21 29  1  1
 17 30  1  1
 31 30  1  1
 31 32  1  0
 32 33  1  0
 33 34  2  3
 34 35  1  0
 36 35  1  6
 36 37  1  0
 37 38  1  1
 39 38  1  1
 39 40  1  0
 41 40  1  1
 41 42  1  0
 43 42  1  1
 43 39  1  0
 43 44  1  0
 44 37  1  0
 44 45  1  0
 45 46  1  0
 47 46  1  1
 47 36  1  0
 47 48  1  0
 48 33  1  0
 48 49  1  0
 49 50  1  0
 50 31  1  0
 48 51  1  1
 44 52  1  1
 42 53  1  6
 41 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 41  1  0
 56 59  1  1
 15 60  1  1
 60 61  1  0
 14 62  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24337

> <plate>
PLATE 012

> <well>
A10

> <supplier_cmpd_name>
Solasonine

> <ctcr_id>
13124

> <supplier_cmpd_id>
T3901

> <smiles>
[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]1[C@H]([C@H](O[C@H]([C@@H]1O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O[C@@H]1CC2=CC[C@H]3[C@@H]4C[C@@H]5O[C@]6([C@H]([C@@H]5[C@]4(CC[C@@H]3[C@]2(
CC1)C)C)C)NC[C@@H](CC6)C)CO)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Solasonine,19121-58-5,19121585,UNII-TR60638HXL,UNIITR60638HXL,Solasonin,alpha-Solasonine,alphaSolasonine,CHEBI:9191,TR60638HXL,"Tomatine solaradixine",C45H73NO16,"EINECS 242-826-6","EINECS 2428266","
NSC 82149",CHEMBL438956,SCHEMBL2683980,AKOS030528257,ZINC253529447,CCG-270555,CCG270555,BS-16392,BS16392,N1548,S9144,Y01,T3901}

> <pdid>
PD065063

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{119247}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 56 62  0  0  0  0            999 V2000
    7.1430   -3.6911    0.0000 C   0  0
    6.1812   -2.5401    0.0000 C   0  0
    4.7025   -2.7967    0.0000 C   0  0
    4.1861   -4.2050    0.0000 C   0  0
    3.7401   -1.6450    0.0000 C   0  0
    4.2565   -0.2367    0.0000 O   0  0
    2.2614   -1.9017    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    3.8971    0.7500    0.0000 C   0  0
    5.1962    1.5000    0.0000 C   0  0
    5.1961    3.0000    0.0000 C   0  0
    3.8971    3.7500    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.3879    2.1961    0.0000 O   0  0
   -2.7265    1.1905    0.0000 C   0  0
   -3.6004   -0.0286    0.0000 C   0  0
   -2.7110   -1.2365    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3070   -5.2494    0.0000 O   0  0
    2.6016   -2.9971    0.0000 C   0  0
   -1.4427   -2.2431    0.0000 C   0  0
   -3.1586   -2.6662    0.0000 C   0  0
   -4.6221   -2.9949    0.0000 O   0  0
   -2.1425   -3.7697    0.0000 C   0  0
    6.4943    3.7532    0.0000 O   0  0
    6.4922    5.2540    0.0000 C   0  0
    7.7886    6.0086    0.0000 C   0  0
    7.7834    7.5086    0.0000 C   0  0
    6.4818    8.2541    0.0000 C   0  0
    5.1853    7.4995    0.0000 C   0  0
    5.1905    5.9996    0.0000 O   0  0
    3.8837    8.2450    0.0000 C   0  0
    6.4735    9.7549    0.0000 O   0  0
    5.1701   10.4989    0.0000 C   0  0
    5.1596   11.9989    0.0000 C   0  0
    3.8554   12.7399    0.0000 C   0  0
    2.5616   11.9809    0.0000 C   0  0
    2.5720   10.4809    0.0000 C   0  0
    3.8762    9.7400    0.0000 O   0  0
    1.2781    9.7220    0.0000 C   0  0
    1.2574   12.7219    0.0000 O   0  0
    3.8419   14.2407    0.0000 O   0  0
    2.5366   14.9798    0.0000 C   0  0
    6.4534   12.7579    0.0000 O   0  0
    9.0821    8.2608    0.0000 O   0  0
   10.3827    7.5135    0.0000 C   0  0
    2.5981    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18  9  1  0
 18 19  1  0
 19 20  1  0
 20 18  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 24 25  1  0
 25  8  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 24 30  1  0
 23 31  1  0
 31 32  2  0
 31 33  1  0
 13 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 35  1  0
 39 41  1  0
 38 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 43  1  0
 47 49  1  0
 46 50  1  0
 45 51  1  0
 51 52  1  0
 44 53  1  0
 37 54  1  0
 54 55  1  0
 10 56  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24338

> <plate>
PLATE 012

> <well>
A11

> <supplier_cmpd_name>
Tenacissoside H

> <ctcr_id>
13128

> <supplier_cmpd_id>
T6S1844

> <smiles>
CCC(C)C(=O)OC1C2C3(CCC(CC3CCC24C5(O4)CCC(C5(C1OC(=O)C)C)C(=O)C)OC6CC(C(C(O6)C)OC7C(C(C(C(O7)C)O)OC)O)OC)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{191729-45-0,191729450,T6S1844,"Tenacissoside H"}

> <pdid>
PD087986

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{131801003}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 35 38  0  0  0  0            999 V2000
    1.7174    2.2997    0.0000 C   0  0
    2.7272    1.1906    0.0000 C   0  0
    3.6011   -0.0286    0.0000 C   0  0
    2.7117   -1.2364    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -2.6005    2.9949    0.0000 O   0  0
   -5.1977    2.9828    0.0000 C   0  0
   -5.1903    1.4829    0.0000 O   0  0
   -5.2089    5.9859    0.0000 O   0  0
   -2.6160    7.4949    0.0000 O   0  0
   -0.0128    6.0039    0.0000 O   0  0
    1.4428   -2.2431    0.0000 O   0  0
    3.1582   -2.6684    0.0000 O   0  0
    4.1897    1.4604    0.0000 O   0  0
    5.1825    0.3348    0.0000 C   0  0
    4.7039   -1.0868    0.0000 O   0  0
    6.6538    0.6309    0.0000 C   0  0
    7.6466   -0.4947    0.0000 C   0  0
    9.1179   -0.1987    0.0000 C   0  0
   10.1118   -1.3222    0.0000 C   0  0
   11.5817   -1.0233    0.0000 C   0  0
   12.0579    0.3991    0.0000 C   0  0
   11.0641    1.5227    0.0000 C   0  0
    9.5942    1.2238    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10  5  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 16 18  1  0
 18 19  1  0
 15 20  1  0
 14 21  1  0
 13 22  1  0
  5 23  1  0
  4 24  1  0
  2 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  2  3
 33 34  1  0
 34 35  2  3
 35 30  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24339

> <plate>
PLATE 012

> <well>
B2

> <supplier_cmpd_name>
Harpagoside

> <ctcr_id>
13129

> <supplier_cmpd_id>
T6S2023

> <smiles>
CC1(CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)OC(=O)C=CC4=CC=CC=C4

> <pd_targets>
{TGR}

> <pathway_gtopdb>
{Enzyme}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{6-Epiharpagoside,6Epiharpagoside,1151862-67-7,1151862677,T6S2023,Harpagoside}

> <pdid>
PD000598

> <targets>
{Others,COX,NO Synthase}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{4221373}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 35 39  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0  2  0  0  0
   -4.7631   -0.2500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0  2  0  0  0
   -6.4952   -3.7500    0.0000 C   0  0  1  0  0  0
   -5.1961   -4.5000    0.0000 C   0  0
   -6.4952   -5.2500    0.0000 C   0  0
   -7.7942   -6.0000    0.0000 C   0  0
   -9.0933   -5.2500    0.0000 C   0  0  2  0  0  0
   -9.9593   -5.7500    0.0000 O   0  0
   -9.0933   -3.7500    0.0000 C   0  0  1  0  0  0
   -9.0565   -2.2505    0.0000 C   0  0
  -10.3567   -4.5216    0.0000 C   0  0
  -11.2465   -4.0652    0.0000 O   0  0
   -7.7942   -3.0000    0.0000 C   0  0  2  0  0  0
   -7.7942   -1.5000    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0  1  0  0  0
   -5.1962   -0.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    1.3164   -2.2191    0.0000 C   0  0
   -1.3163   -2.2193    0.0000 O   0  0
   -2.5988   -0.0004    0.0000 C   0  0
   -3.4647    0.4998    0.0000 O   0  0
   -2.5994   -1.0004    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  2  3
 11 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
 20 24  1  0
 24 14  1  0
 24 25  1  6
 25 26  1  0
 26 27  1  0
 27  8  1  0
 27 13  1  0
 27 28  1  6
 29 10  1  1
 29  5  1  0
 29 30  1  0
 30  2  1  0
 30 31  1  6
 30 32  1  0
  5 33  1  6
 33 34  1  0
 33 35  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24340

> <plate>
PLATE 012

> <well>
B3

> <supplier_cmpd_name>
Rutundic acid

> <ctcr_id>
13748

> <supplier_cmpd_id>
T5S0506

> <smiles>
C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@]1(C)O)C(O)=O

> <pd_targets>
{PTPN1}

> <pathway_gtopdb>
{Enzyme,Phosphatase,"Protein Phosphatase","Tyrosine protein phosphatase"}

> <pathway_chembl>
{Enzymes,Phosphatases,"Protein tyrosine phosphatases non-receptor type (PTPN)"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional Regulation by MECP2","MECP2 regulates neuronal receptors and channels"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Rotundic acid",20137-37-5,20137375,"Rutundic acid",CHEMBL1271052,CHEBI:70684,"Urs-12-en-28-oic acid, 3,19,23-trihydroxy-, (3beta,4alpha)-","Urs12en28oic acid, 3,19,23trihydroxy, (3beta,4alpha)",SCHE
MBL1045049,DTXSID80173963,"(3beta,4alpha)-3,19,23-Trihydroxyurs-12-en-28-oic acid","(3beta,4alpha)3,19,23Trihydroxyurs12en28oic acid",HY-N2217,HYN2217,BDBM50391059,T5S0506}

> <pdid>
PD087685

> <targets>
{Others,Akt,Apoptosis,mTOR,p38 MAPK}

> <classes>
{Others,Apoptosis,MAPK/ERK Pathway,PI3K/Akt/mTOR}

> <pubchem_cids>
{12315075}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 14 15  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2991   -3.7500    0.0000 O   0  0
   -3.8971   -3.7500    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12  2  1  0
 12  7  1  0
 11 13  1  0
  9 14  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24341

> <plate>
PLATE 012

> <well>
B4

> <supplier_cmpd_name>
4-Methyllimetol

> <ctcr_id>
13749

> <supplier_cmpd_id>
TJS0314

> <smiles>
CC1=CC(=O)OC2=CC(=CC(=C12)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{METHYLLIMETO,"5,7-DIHYDROXY-4-METHYLCOUMARIN","5,7DIHYDROXY4METHYLCOUMARIN",2107-76-8,2107768,"5,7-Dihydroxy-4-methyl-2H-chromen-2-one","5,7Dihydroxy4methyl2Hchromen2one",4-Methyllimetol,4Methyllimet
ol,"4-Methyl-5,7-dihydroxycoumarin","4Methyl5,7dihydroxycoumarin","5,7-dihydroxy-4-methylchromen-2-one","5,7dihydroxy4methylchromen2one","2H-1-Benzopyran-2-one, 5,7-dihydroxy-4-methyl-","2H1Benzopyran
2one, 5,7dihydroxy4methyl",5,7-Dihydroxy-4-m,7Dihydroxy4m,TJS0314}

> <pdid>
PD001612

> <targets>
{Others,Bacterial,Fungal}

> <classes>
{Others,Anti-infection}

> <pubchem_cids>
{5354284}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 14 15  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -3.8971   -3.7500    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  3
  8  2  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12  7  1  0
 12 13  1  0
 11 14  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24342

> <plate>
PLATE 012

> <well>
B5

> <supplier_cmpd_name>
7,8-Dihydroxy-4-methylcoumarin

> <ctcr_id>
13425

> <supplier_cmpd_id>
TJS0315

> <smiles>
CC1=CC(=O)OC2=C1C=CC(=C2O)O

> <pd_targets>
{AKR1B1,ALDH1A1,ALOX15,RORC,TP53,ALD,CA1,FFP,CA9,LMNA,CA12,KDM4E,MAPT,MAPK1,CYP3A4,GAA,MGAM,MGAM2,SI}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Other nuclear protein","Epigenetic regulator","Other cytosolic protein",Oxidoreductase,"Nuclear receptor",Lyase,Transferase,Eraser,Kinase,"Cytochrome P450",Hydrolase,"N
uclear hormone receptor subfamily 1","Lysine demethylase","Protein Kinase","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 1 group F","Jumonji domain-containing","CMGC protein kinase gr
oup","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group F member 3","CMGC protein kinase MAPK family","Cytochrome P450 3A4","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"1.-.-.- Oxidoreductases","Eicosanoid turnover","Nuclear hormone receptors","Carbonic anhydrases","Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","Cytochrome P450",Lipoxygenase
s,"1F. Retinoic acid-related orphans","1.14.11.- Histone demethylases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP3 family","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Cell Cycle","Immune System","Cellular responses to external stimuli","Neuronal System","Metabolism of lipids","Biological oxidations","RNA Polymerase II 
Transcription","Cell Cycle Checkpoints","Cytokine Signaling in Immune system","Cellular responses to stress",Mitotic,"Reversible hydration of carbon dioxide","Transmission across Chemical Synapses","I
nnate Immune System","Metabolism of steroids","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Generic Transcription Pathway","G1/S DNA Damage Ch
eckpoints","Signaling by Interleukins","Cellular response to hypoxia","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Toll-like Receptor Cascades","Metabolism of steroid h
ormones","Ethanol oxidation","Biosynthesis of DPA-derived SPMs","Transcriptional regulation by RUNX3","p53-Dependent G1/S DNA damage checkpoint","Interleukin-12 family signaling","Regulation of gene e
xpression by Hypoxia-inducible Factor","Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic events","Toll Like Receptor 5 (TLR5) Cascade","Biosynthesis of DHA-derived SPMs",
"Pregnenolone biosynthesis","Biosynthesis of DPAn-3 SPMs","RUNX3 Regulates Immune Response and Cell Migration","p53-Dependent G1 DNA Damage Response","Interleukin-12 signaling","Mitotic Anaphase","Pos
t NMDA receptor activation events","MyD88 cascade initiated on plasma membrane","Biosynthesis of maresins","Biosynthesis of DPAn-3-derived protectins and resolvins","Stabilization of p53","Gene and pr
otein expression by JAK-STAT signaling after Interleukin-12 stimulation","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","MAP kinase activation","Biosynthesis of maresin-l
ike SPMs","Autodegradation of the E3 ubiquitin ligase COP1","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inacti
vated"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"7,8-DIHYDROXY-4-METHYLCOUMARIN","7,8DIHYDROXY4METHYLCOUMARIN",2107-77-9,2107779,"7,8-Dihydroxy-4-methyl-2H-chromen-2-one","7,8Dihydroxy4methyl2Hchromen2one",4-Methyldaphnetine,4Methyldaphnetine,"4-M
ethyl-7,8-dihydroxycoumarin","4Methyl7,8dihydroxycoumarin",DHMC,"2H-1-Benzopyran-2-one, 7,8-dihydroxy-4-methyl-","2H1Benzopyran2one, 7,8dihydroxy4methyl","7,8-dihydroxy-4-methylchromen-2-one","7,8dihy
droxy4methylchromen2one",7,8-D,8D,TJS0315,"7,8-Dihydroxy-4-methylcoumarin"}

> <pdid>
PD001610

> <targets>
{5-Lipoxygenase}

> <classes>
{Metabolism}

> <pubchem_cids>
{5355836}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 16 17  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -3.8794   -1.4442    0.0000 C   0  0
   -4.8823   -2.5608    0.0000 C   0  0  1  0  0  0
   -4.4165   -3.9867    0.0000 N   0  0
   -6.3509   -2.2515    0.0000 C   0  0
   -7.3532   -3.3675    0.0000 O   0  0
   -6.8167   -0.8257    0.0000 O   0  0
    0.6924   -4.0811    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  2  0
 13 15  1  0
  7 16  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24343

> <plate>
PLATE 012

> <well>
B6

> <supplier_cmpd_name>
Abrine

> <ctcr_id>
13416

> <supplier_cmpd_id>
T3S1967

> <smiles>
c1cccc2c1n(cc2C[C@@H](N)C(=O)O)C

> <pd_targets>
{IDO1,IDO2}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"1.13.11.- Dioxygenases"}

> <pathway_reactome>
{Metabolism,"Metabolism of amino acids and derivatives","Tryptophan catabolism"}

> <broad_targets>
{IDO1}

> <broad_moa>
{"indoleamine 2","3-dioxygenase inhibitor"}

> <synonyms>
{1-Methyl-D-tryptophan,1MethylDtryptophan,Indoximod,110117-83-4,110117834,D-1MT,D1MT,"D-Tryptophan, 1-methyl-","DTryptophan, 1methyl","Indoximod (NLG-8189)","Indoximod (NLG8189)",D-1-methyltryptophan,
D1methyltryptophan,UNII-TX5CYN1KMZ,UNIITX5CYN1KMZ,1-Methyltryptophan,1Methyltryptophan,D-(+)-1-Methyltryptophan,D(+)1Methyltryptophan,"(R)-2-amino-3-(1-methyl-1H-indol-3-yl)propanoic acid","(R)2amino3
(1methyl1Hindol3yl)propanoic acid",TX5CYN1KMZ,T6543,T3S1967,Abrine}

> <pdid>
PD012398

> <targets>
{IDO}

> <classes>
{Metabolism}

> <pubchem_cids>
{405012}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    3.1882    2.6402    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3032   -3.7490    0.0000 O   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -2.6005    2.9949    0.0000 O   0  0
   -5.1977    2.9828    0.0000 C   0  0
   -5.1903    1.4829    0.0000 O   0  0
   -5.2089    5.9859    0.0000 O   0  0
   -2.6160    7.4949    0.0000 O   0  0
   -0.0128    6.0039    0.0000 O   0  0
    5.1065    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10  5  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  7 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 19 21  1  0
 21 22  1  0
 18 23  1  0
 17 24  1  0
 16 25  1  0
  3 26  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24344

> <plate>
PLATE 012

> <well>
B7

> <supplier_cmpd_name>
Loganic acid

> <ctcr_id>
13198

> <supplier_cmpd_id>
T6S1440

> <smiles>
CC1C(CC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Loganic acid (Not validated)",8-Methoxyquinoline-5-carboxylicacid,8Methoxyquinoline5carboxylicacid,MCULE-8560345168,MCULE8560345168,DB-045857,DB045857,FT-0777304,FT0777304,T6S1440,"Loganic acid"}

> <pdid>
PD086936

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{4430509}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8983    0.7459    0.0000 O   0  0
   -2.6030    2.9977    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  6  9  1  0
  9 10  2  0
  9 11  1  0
  5 12  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24345

> <plate>
PLATE 012

> <well>
B8

> <supplier_cmpd_name>
4-Methoxysalicylic acid

> <ctcr_id>
13750

> <supplier_cmpd_id>
T2A2428

> <smiles>
COC1=CC(=C(C=C1)C(=O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"METHOXYSALICYLIC ACI","4-Methoxysalicylic acid","4Methoxysalicylic acid","2-Hydroxy-4-methoxybenzoic acid","2Hydroxy4methoxybenzoic acid",2237-36-7,2237367,MFCD00002450,"2-Hydroxy-p-anisic Acid","2H
ydroxypanisic Acid","2-hydroxy-4-methoxy-benzoic acid","2hydroxy4methoxybenzoic acid","Benzoic acid, 2-hydroxy-4-methoxy-","Benzoic acid, 2hydroxy4methoxy","4-Methoxysalicylic acid, 99","4Methoxysalic
ylic acid, 99","EINECS 218-801-0","EINECS 2188010",T2A2428}

> <pdid>
PD088240

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{75231}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 25 26  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -5.1937   -3.0093    0.0000 O   0  0
   -3.8912   -5.2578    0.0000 C   0  0
   -5.1894   -6.0109    0.0000 C   0  0
   -6.4897   -5.2632    0.0000 O   0  0
   -5.1872   -7.5117    0.0000 C   0  0
   -6.4854   -8.2648    0.0000 C   0  0
   -6.4833   -9.7657    0.0000 C   0  0
   -7.7797  -10.5203    0.0000 C   0  0
   -7.7745  -12.0202    0.0000 C   0  0
   -6.4729  -12.7657    0.0000 C   0  0
   -5.1764  -12.0112    0.0000 C   0  0
   -5.1816  -10.5113    0.0000 C   0  0
   -6.4677  -14.2657    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 18  1  0
 21 24  1  0
  4 25  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24346

> <plate>
PLATE 012

> <well>
B9

> <supplier_cmpd_name>
Demethoxycurcumin

> <ctcr_id>
12396

> <supplier_cmpd_id>
T6S1683

> <smiles>
COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC=C(C=C2)O)O

> <pd_targets>
{CYP1A2,APP,MMP13,LMNA,CASP7,HSD17B10,RORC,HIF1A,FTL,HPGD,CYP3A4,ALPI,ATP2A1,TXNRD1,TXNRD2,TXNRD3,PTGS1,PTGS2,CREBBP,EP300,ALPG,HTT,ALOX5,PTGES,GSK3B,FFP,CASP1,KMT2A,MEN1,THRB,ALDH1A1,ALOX15,POLB,NPSR
1,HSPD1,HSPE1,CYP2D6,HSD17B3,CA3,CA1,CA5A,CA9,ABHD5,PLIN1,ANPEP,REP,CISD1,MAOB,MAOA,TLR9,NADD,KDM4E,MAPT,ATP2A3,GROES,GROL,TST,CAMK2A,BACE1,NA,PRKCE,CA12,CA7,CA2,CA5B,CA14,HSD11B1,LEF,STAT3,GLO1,MMP9,
PRKCD,CA4,HSD17B2,HTR4,EGFR,KDM1A,FABI,PRKCQ,TLR4,F3,TSHR,ALOX12,MAPK1,ALD,FTSZ,CDR1,CA6,CA13,CA15,TIM10,PLA2G1B,GSTP1,GAG-POL,PKM,TGR,HBB,SRTA,CYP2C9,CYP2B6,ACHE,NOS2,PAK1,PLIN5,GAA,ATP2A2,STK33,NFE2
L2,SSSIM,VDR,FOS,JUN,TP53,TUBA4A,NFKB1,PROTEASE,POL,USP2,TOP2A,SRC,PSMB5,BLA(TEM-2),NFKB2,RELA,ABCB1,KCNK2,HDAC1,HDAC10,HDAC11,HDAC2,HDAC3,HDAC4,HDAC5,HDAC6,HDAC7,HDAC8,HDAC9,ABCC5}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Other nuclear protein","Transcription factor","Unclassified protein",Transporter,"Epigenetic regulator","Other cytosolic protein","Secreted protein","Structural protein","
Ion channel","Cytochrome P450",Protease,Oxidoreductase,"Nuclear receptor",Phosphatase,"Primary active transporter",Writer,Isomerase,Kinase,Transferase,Reader,"Family A G protein-coupled receptor",Lyas
e,"Toll-like and Il-1 receptors",Eraser,Hydrolase,"Voltage-gated ion channel","Cytochrome P450 family 1","Metallo protease","Cysteine protease","Nuclear hormone receptor subfamily 1","Cytochrome P450 
family 3","P-type ATPase","Histone acetyltransferase","Protein Kinase",Bromodomain,"Peptide receptor (family A GPCR)","Cytochrome P450 family 2","Lysine demethylase","Aspartic protease","Small molecul
e receptor (family A GPCR)","ATP-binding cassette","Threonine protease","Potassium channels","Histone deacetylase","Cytochrome P450 family 1A","Metallo protease MAM clan","Cysteine protease CD clan","
Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","Calcium ATPase","p300/CBP family","Cysteine protease CA clan","CMGC protein kinase group","Nuclear hormone receptor subfamily
 1 group A","Short peptide receptor (family A GPCR)","Cytochrome P450 family 2D","Metallo protease MAE clan","Jumonji domain-containing","CAMK protein kinase group","Aspartic protease AA clan","AGC pr
otein kinase group","Monoamine receptor","TK protein kinase group","Lysine-specific demethylase","Glycohormone receptor","ABCB subfamily","Cytochrome P450 family 2C","Cytochrome P450 family 2B","STE p
rotein kinase group","Nuclear hormone receptor subfamily 1 group I","Cysteine protease PAC clan","Threonine protease PBT clan","Two-pore domain potassium channel","HDAC class I","ABCC subfamily","Cyto
chrome P450 1A1","Metallo protease M10A subfamily","Cysteine protease C14 family","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","Cysteine protease C1A family","CMGC pro
tein kinase GSK family","Nuclear hormone receptor subfamily 1 group A member 2","Neuropeptide receptor","Cytochrome P450 2D6","Metallo protease M1 family","CAMK protein kinase CAMK2 family","Aspartic 
protease A1A subfamily","AGC protein kinase PKC family","Metallo protease M34 family","Serotonin receptor","Tyrosine protein kinase EGFR family","CMGC protein kinase MAPK family","Cytochrome P450 2C9"
,"Cytochrome P450 2B6","STE protein kinase STE20 family","CAMK protein kinase unique family","Nuclear hormone receptor subfamily 1 group I member 1","Cysteine protease C3A subfamily","Cysteine proteas
e C19 family","Tyrosine protein kinase Src family","Threonine protease T1A subfamily","AGC protein kinase PKC eta subfamily","AGC protein kinase PKC delta subfamily","CMGC protein kinase ERK1","STE pr
otein kinase PAKA subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Other protein targets","Cytochrome P450","Peptidases and proteinases","Nuclear hormone receptors","Eicosanoid turnover","P-type ATPases","Kinases (EC 2.7.x.x)","Bromod
omain-containing proteins","G protein-coupled receptors","Carbonic anhydrases","Anti-infective targets","Catecholamine turnover","Catalytic receptors","Chromatin modifying enzymes","1.-.-.- Oxidoreduc
tases","Transcription factors","Glycerophospholipid turnover","2.7.1.40 Pyruvate kinases","Acetylcholine turnover","L-Arginine turnover","3.2.1.- Glycosidases","DNA topoisomerases","ATP-binding casset
te transporter family","CYP1 family","MA: Metallo (M) Peptidases","CD: Cysteine (C) Peptidases","1F. Retinoic acid-related orphans","Prostaglandin synthases","CYP3 family","P2A P-type ATPases: Ca<sup>
2+</sup>-ATPases",Lipoxygenases,Cyclooxygenase,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","Non-enzymatic BRD containing proteins","1A. Thyroid hormone receptors","Neuropeptide S receptor","CYP2 f
amily: drug metabolising subset","Viral protein targets","Pattern recognition receptors","1.14.11.- Histone demethylases","CAMK: Calcium/calmodulin-dependent protein kinases","AA: Aspartic (A) Peptida
ses","AGC: Containing PKA",PKG,"PKC families","STAT transcription factors","5-Hydroxytryptamine receptors","Receptor kinases","Glycoprotein hormone receptors","Phospholipase A<sub>2</sub>","Nitric oxi
de synthases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","2.1.1.43 Histone methyltransferases (HMTs)","Basic leucine zipper domain TFs","1I. Vitamin D receptor-like receptors
","CA: Cysteine (C) Peptidases","PB: Threonine (T) Peptidases","ABCB subfamily","ABCC subfamily","M10: Matrix metallopeptidase","C14: Caspase","Glycogen synthase kinase (GSK) family","M1: Aminopeptida
se N","Coronavirus (CoV) proteins","Toll-like receptor family","CAMK2 family","A1: Pepsin","Protein kinase C (PKC) family","TK: Tyrosine kinase","Mitogen-activated protein kinases (MAP kinases)","STE2
0 family","CAMK-unique family","C19: Ubiquitin-specific protease","T1: Proteasome","GSK subfamily","Eta subfamily","Delta subfamily","Receptor tyrosine kinases (RTKs)","ERK subfamily","PAKA subfamily"
,"Non-receptor tyrosine kinases (nRTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family","Src family"}

> <pathway_reactome>
{Metabolism,"Immune System","Gene expression (Transcription)","Cell Cycle","Programmed Cell Death","Cellular responses to external stimuli","Vesicle-mediated transport",Hemostasis,"Metabolism of prote
ins",Disease,"DNA Repair","Neuronal System","Transport of small molecules","Developmental Biology","Signal Transduction","Biological oxidations","Innate Immune System","RNA Polymerase II Transcription
",Mitotic,Apoptosis,"Metabolism of amino acids and derivatives","Cellular responses to stress","Membrane Trafficking","Metabolism of lipids","Platelet homeostasis","Post-translational protein modifica
tion","Infectious disease","Base Excision Repair","Reversible hydration of carbon dioxide","Cytokine Signaling in Immune system","Transmission across Chemical Synapses","Amyloid fiber formation","O2/C
O2 exchange in erythrocytes","Diseases of signal transduction by growth factor receptors and second messengers","The citric acid (TCA) cycle and respiratory electron transport","Nervous system develop
ment","Intracellular signaling by second messengers","Signaling by GPCR","Signaling by Receptor Tyrosine Kinases","Metabolism of carbohydrates","Diseases of metabolism","Cell Cycle Checkpoints","Abaca
vir transport and metabolism","Phase I - Functionalization of compounds","Toll-like Receptor Cascades","Generic Transcription Pathway","M Phase","Intrinsic Pathway for Apoptosis","Branched-chain amino
 acid catabolism","Cellular response to hypoxia","trans-Golgi Network Vesicle Budding","Biosynthesis of specialized proresolving mediators (SPMs)","Phospholipid metabolism","Platelet calcium homeostas
is","Post-translational modification: synthesis of GPI-anchored proteins","Fatty acid metabolism","SARS-CoV Infections",SUMOylation,"Resolution of Abasic Sites (AP sites)","Leishmania infection","Sign
aling by Interleukins","Neutrophil degranulation","Neurotransmitter receptors and postsynaptic signal transmission","Sulfur amino acid metabolism","Fcgamma receptor (FCGR) dependent phagocytosis","Ery
throcytes take up carbon dioxide and release oxygen","Metabolism of steroids","Uptake and actions of bacterial toxins","Signaling by FGFR in disease","Pyruvate metabolism and Citric Acid (TCA) cycle",
"Axon guidance","DAG and IP3 signaling","GPCR downstream signalling","PIP3 activates AKT signaling","Signaling by NTRKs","Triglyceride metabolism","Phase II - Conjugation of compounds","HIV Infection"
,"Glucose metabolism","Infection with Mycobacterium tuberculosis","Diseases of carbohydrate metabolism","G1/S DNA Damage Checkpoints","Mitotic G1 phase and G1/S transition","Regulation of mitotic cell
 cycle","Abacavir transmembrane transport","Glycosaminoglycan metabolism","Cytochrome P450 - arranged by substrate type","Toll Like Receptor 5 (TLR5) Cascade","Transcriptional regulation by RUNX2","Mi
totic Metaphase and Anaphase","Apoptotic factor-mediated response","Transcriptional regulation by RUNX3","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Golgi Associated Ve
sicle Biogenesis","Biosynthesis of DHA-derived SPMs","Glycerophospholipid biosynthesis","Reduction of cytosolic Ca++ levels","Transcriptional Regulation by MECP2","Biosynthesis of DPA-derived SPMs","A
rachidonic acid metabolism","SARS-CoV-1 Infection","Transcriptional Regulation by TP53","SUMO E3 ligases SUMOylate target proteins","Ethanol oxidation","Resolution of AP sites via the multiple-nucleot
ide patch replacement pathway","Leishmania parasite growth and survival","Fatty acyl-CoA biosynthesis","Interleukin-12 family signaling","Regulation of gene expression by Hypoxia-inducible Factor","Am
ine Oxidase reactions","Toll Like Receptor 7/8 (TLR7/8) Cascade","Activation of NMDA receptors and postsynaptic events","Degradation of cysteine and homocysteine","Role of phospholipids in phagocytosi
s","Metabolism of steroid hormones","Uptake and function of anthrax toxins","Signaling by FGFR1 in disease","Pyruvate metabolism","EPH-Ephrin signaling","CaM pathway","G alpha (q) signalling events","
PTEN Regulation","G alpha (i) signalling events","Toll Like Receptor 4 (TLR4) Cascade","Signaling by NTRK1 (TRKA)","Triglyceride catabolism","Glutathione conjugation","HIV Life Cycle",Glycolysis,"Resp
onse of Mtb to phagocytosis","Transcriptional regulation by RUNX1","Glycogen storage diseases","p53-Dependent G1/S DNA damage checkpoint","Interleukin-1 family signaling","G0 and Early G1","APC/C-medi
ated degradation of cell cycle proteins","Hyaluronan metabolism",Xenobiotics,"MyD88 cascade initiated on plasma membrane","RUNX2 regulates genes involved in cell migration","Mitotic Anaphase","Cytochr
ome c-mediated apoptotic response","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of D-series resolvins","Biosynthesis of maresins","Synthesis of PA","Regulation of MECP2 expressio
n and activity","Biosynthesis of DPAn-3 SPMs","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","SARS-CoV-1 Genome Replication and Transcription","Regulation of TP53 Activity","TP53 Regulates T
ranscription of Cell Death Genes","SUMOylation of intracellular receptors","PCNA-Dependent Long Patch Base Excision Repair","Anti-inflammatory response favouring Leishmania parasite infection","Synthe
sis of very long-chain fatty acyl-CoAs","Interleukin-12 signaling","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","MyD88 dependent cascade initiated on endosome","Post NMDA
 receptor activation events","Sulfide oxidation to sulfate","Glucocorticoid biosynthesis","FGFR1 mutant receptor activation","EPH-ephrin mediated repulsion of cells","Calmodulin induced events","Estro
gen biosynthesis","Gastrin-CREB signalling pathway via PKC and MAPK","Regulation of PTEN gene transcription","Visual phototransduction","MyD88-independent TLR4 cascade","Nuclear Events (kinase and tra
nscription factor activation)","Acyl chain remodelling of PC","Early Phase of HIV Life Cycle","Synthesis of PC","Suppression of phagosomal maturation","EPHB-mediated forward signaling","RUNX1 regulate
s genes involved in megakaryocyte differentiation and platelet function","Glycogen storage disease type II (GAA)","p53-Dependent G1 DNA Damage Response","Interleukin-1 signaling","Transcription of E2F
 targets under negative control by DREAM complex","Signalling to ERKs","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Hyaluronan biosynthesis and export","Aromatic ami
nes can be N-hydroxylated or N-dealkylated by CYP1A2","TAK1 activates NFkB by phosphorylation and activation of IKKs complex","Nuclear Envelope (NE) Reassembly","Activation of caspases through apoptos
ome-mediated cleavage","Biosynthesis of maresin-like SPMs","Biosynthesis of DPAn-3-derived 13-series resolvins","Replication of the SARS-CoV-1 genome","Regulation of TP53 Activity through Acetylation"
,"TP53 Regulates Transcription of Caspase Activators and Caspases","Biosynthesis of DPAn-3-derived protectins and resolvins","ADORA2B mediated anti-inflammatory cytokines production","CYP2E1 reactions
","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","TP53 Regulates Transcription of Genes Involved in Cytochrome C Release","TRAF6 mediated induction of NFkB and MA
P kinases upon TLR7/8 or 9 activation","Activation of AMPK downstream of NMDARs","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Signaling by cytosolic FGFR1 fusion
 mutants","EGFR Transactivation by Gastrin","The phototransduction cascade","TRIF(TICAM1)-mediated TLR4 signaling","NGF-stimulated transcription","Biosynthesis of DPAn-3-derived maresins","MAP kinase 
activation","Integration of provirus","Inhibition of nitric oxide production","Stabilization of p53","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Regulation of TP53 Expression and Degradation","Signa
lling to RAS","APC/C:Cdc20 mediated degradation of mitotic proteins","Initiation of Nuclear Envelope (NE) Reformation","PI5P Regulates TP53 Acetylation","Ras activation upon Ca2+ influx through NMDA r
eceptor",Inactivation,"recovery and regulation of the phototransduction cascade","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon","MAPK targets/ Nuclear events mediated by MAP kinases","2-LTR ci
rcle formation","Autodegradation of the E3 ubiquitin ligase COP1","Regulation of TP53 Degradation","p38MAPK events","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the c
ell cycle checkpoint","ERK/MAPK targets","Activation of the AP-1 family of transcription factors","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","ERKs are inactivated"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{desmethoxycurcumin,p-Hydroxycinnamoyl-feruloylmethane,pHydroxycinnamoylferuloylmethane,(E/Z)-Demethoxycurcumin,(E/Z)Demethoxycurcumin,"Curcumin II;Desmethoxycurcumin;Monodemethoxycurcumin",BCP28284,F
T-0665689,FT0665689,FT-0689367,FT0689367,"Curcumin II; Desmethoxycurcumin; Monodemethoxycurcumin",T4803,T6S1683,demethoxycurcumin,Demethoxycurcumin}

> <pdid>
PD019368

> <targets>
{Antioxidant}

> <classes>
{oxidation-reduction,Immunology/Inflammation}

> <pubchem_cids>
{146723}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 46 51  0  0  0  0            999 V2000
    1.3123   -3.7277    0.0000 C   0  0
    0.0114   -2.9810    0.0000 N   0  0
    0.0075   -1.4810    0.0000 C   0  0
   -1.2934   -0.7343    0.0000 C   0  0
   -2.5905   -1.4876    0.0000 C   0  0
   -3.8915   -0.7410    0.0000 C   0  0
   -5.1886   -1.4943    0.0000 C   0  0
   -5.1848   -2.9943    0.0000 C   0  0
   -3.8838   -3.7409    0.0000 C   0  0
   -2.5867   -2.9876    0.0000 C   0  0
   -1.2858   -3.7343    0.0000 C   0  0
   -1.2789   -5.2352    0.0000 C   0  0
    0.0238   -5.9804    0.0000 C   0  0
    1.3215   -5.2280    0.0000 C   0  0
    2.6220   -5.9755    0.0000 C   0  0
    2.6249   -7.4755    0.0000 C   0  0
    1.3273   -8.2280    0.0000 C   0  0
    0.0268   -7.4805    0.0000 C   0  0
    3.9245   -8.2260    0.0000 O   0  0
    3.9253   -9.7260    0.0000 C   0  0
   -6.4811   -3.7506    0.0000 O   0  0
   -6.4751   -5.2515    0.0000 C   0  0
   -5.1747   -5.9990    0.0000 C   0  0
   -5.1718   -7.4990    0.0000 C   0  0
   -6.4693   -8.2515    0.0000 C   0  0
   -7.7698   -7.5041    0.0000 C   0  0
   -7.7727   -6.0041    0.0000 C   0  0
   -9.0697   -8.2543    0.0000 C   0  0
  -10.3698   -7.5046    0.0000 C   0  0
  -11.6701   -8.2525    0.0000 C   0  0
  -11.6724   -9.7525    0.0000 C   0  0
  -12.9725  -10.5005    0.0000 C   0  0
  -14.2704   -9.7486    0.0000 C   0  0
  -14.2681   -8.2486    0.0000 C   0  0
  -12.9680   -7.5005    0.0000 C   0  0
  -12.9657   -6.0005    0.0000 C   0  0
  -11.6655   -5.2525    0.0000 C   0  0
  -10.3676   -6.0045    0.0000 N   0  0
   -9.0674   -5.2565    0.0000 C   0  0
  -15.5729  -10.4943    0.0000 O   0  0
  -16.8697   -9.7405    0.0000 C   0  0
  -12.9717  -12.0014    0.0000 O   0  0
  -11.6728  -12.7515    0.0000 C   0  0
   -3.8770   -5.2466    0.0000 O   0  0
   -6.4887   -0.7445    0.0000 O   0  0
   -6.4904    0.7555    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10  5  1  0
 10 11  1  0
 11  2  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 13  1  0
 16 19  1  0
 19 20  1  0
  8 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  3
 27 22  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  2  3
 33 34  1  0
 34 35  2  3
 35 30  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 29  1  0
 38 39  1  0
 33 40  1  0
 40 41  1  0
 32 42  1  0
 42 43  1  0
 23 44  1  0
  7 45  1  0
 45 46  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24347

> <plate>
PLATE 012

> <well>
B10

> <supplier_cmpd_name>
Neferine

> <ctcr_id>
12300

> <supplier_cmpd_id>
T5S1097

> <smiles>
CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Neferine,2292-16-2,2292162,Neferin,12'-O-Methylliensinine,12'OMethylliensinine,CHEMBL1986816,NSC708929,NSC-708929,NCI60_038489,NCI60038489,NCI60-038489,"NCI60 038489",T5S1097}

> <pdid>
PD040072

> <targets>
{Autophagy,NF-¦ÊB}

> <classes>
{Autophagy,NF-¦ÊB}

> <pubchem_cids>
{398793}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 31 34  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    3.8971    0.7500    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2982   -3.7531    0.0000 O   0  0
    1.2961   -5.2539    0.0000 C   0  0  1  0  0  0
    2.5925   -6.0085    0.0000 C   0  0  1  0  0  0
    2.5873   -7.5085    0.0000 C   0  0  2  0  0  0
    1.2857   -8.2540    0.0000 C   0  0  1  0  0  0
   -0.0107   -7.4995    0.0000 C   0  0  1  0  0  0
   -1.3115   -8.2481    0.0000 C   0  0
   -1.3146   -9.7481    0.0000 O   0  0
   -0.0055   -5.9995    0.0000 O   0  0
    1.2805   -9.7540    0.0000 O   0  0
    3.8838   -8.2630    0.0000 O   0  0
    3.8942   -5.2630    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9  3  1  0
  9 10  1  0
  4 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 20 19  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  1
 25 26  1  0
 24 27  1  0
 27 20  1  0
 23 28  1  6
 22 29  1  1
 21 30  1  6
 18 31  2  0
 31  2  1  0
 31 13  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24348

> <plate>
PLATE 012

> <well>
B11

> <supplier_cmpd_name>
Emodin-8-glucoside

> <ctcr_id>
13219

> <supplier_cmpd_id>
T3900

> <smiles>
O=C1c2c(cc(C)cc2O)C(=O)c2cc(O)cc(O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)c12

> <pd_targets>
{ESR1,ESR2}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group A","Nuclear hormone receptor subfamily 3 group A member 1","Nuclear hormon
e receptor subfamily 3 group A member 2"}

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

> <pathway_reactome>
{"Gene expression (Transcription)","Signal Transduction","RNA Polymerase II Transcription","Intracellular signaling by second messengers","Generic Transcription Pathway","PIP3 activates AKT signaling"
,"Transcriptional regulation by RUNX1","Negative regulation of the PI3K/AKT network","RUNX1 regulates estrogen receptor mediated transcription",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MODIN8GLUCOSID,Emodin-8-glucoside,Emodin8glucoside,"Emodin 8-glucoside","Emodin 8glucoside","Anthraglycoside B",23313-21-5,23313215,UNII-YY0Q8Q1T3H,UNIIYY0Q8Q1T3H,Emodin-8-O-beta-D-glucopyranoside,Em
odin8ObetaDglucopyranoside,YY0Q8Q1T3H,"9,10-Anthracenedione, 1-(beta-D-glucopyranosyloxy)-3,8-dihydroxy-6-methyl-","9,10Anthracenedione, 1(betaDglucopyranosyloxy)3,8dihydroxy6methyl",CHEBI:4783,CHEMBL
464360,Emo,T3900}

> <pdid>
PD065077

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{99649}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 31 36  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.5076   -2.9665    0.0000 C   0  0
   -6.9994   -3.1233    0.0000 C   0  0
   -7.6095   -1.7530    0.0000 C   0  0
   -9.1001   -1.5957    0.0000 C   0  0
   -9.9818   -2.8093    0.0000 C   0  0
   -9.3717   -4.1796    0.0000 C   0  0
   -7.8799   -4.3363    0.0000 C   0  0
   -7.2697   -5.7066    0.0000 C   0  0
   -8.1514   -6.9202    0.0000 C   0  0
   -9.6432   -6.7634    0.0000 C   0  0
  -10.2533   -5.3931    0.0000 C   0  0
  -10.5248   -7.9770    0.0000 O   0  0
   -6.3881   -4.4928    0.0000 C   0  0
  -11.4736   -2.6525    0.0000 O   0  0
   -1.2817    2.2191    0.0000 C   0  0
   -3.9144    2.2193    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 12 13  1  0
 13 14  1  0
 14  5  1  0
 14 15  1  0
 15  2  1  0
 11 16  1  0
 16 17  1  0
 17 18  1  0
 18 10  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 25 27  1  0
 22 28  1  0
 20 29  1  0
  6 30  1  0
  6 31  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24349

> <plate>
PLATE 012

> <well>
C2

> <supplier_cmpd_name>
Peimine

> <ctcr_id>
13222

> <supplier_cmpd_id>
T6S0107

> <smiles>
CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(C6C5(CCC(C6)O)C)O)(C)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Isoverticine,23496-43-7,23496437,LS-15216,LS15216,DB-046167,DB046167,T6S0107,Peimine}

> <pdid>
PD063675

> <targets>
{Others}

> <classes>
{MAPK,NF-¦ÊB,Others}

> <pubchem_cids>
{3727034}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 25 25  0  0  1  0            999 V2000
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0  2  0  0  0
    5.1873   -7.5117    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    7.7815  -10.5187    0.0000 C   0  0
    7.7794  -12.0195    0.0000 C   0  0
    9.0776  -12.7726    0.0000 C   0  0
    9.0755  -14.2734    0.0000 C   0  0
   10.3737  -15.0265    0.0000 C   0  0
   10.3716  -16.5265    0.0000 C   0  0
    6.4897   -5.2632    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3032    3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  6 16  1  1
  1 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
 19 24  1  0
 24 25  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24350

> <plate>
PLATE 012

> <well>
C3

> <supplier_cmpd_name>
8-Gingerol

> <ctcr_id>
11968

> <supplier_cmpd_id>
T6S1684

> <smiles>
C(CC(=O)C[C@H](CCCCCCCCC)O)c1cc(c(cc1)O)OC

> <pd_targets>
{CYP2C19,CYP1A2,CYP2C9,CYP3A4,CYP2B6,CYP2C8,TRPA1,CYP2D6,CYP2A6,CYP2E1,HTR1A,LTA4H,TRPV1}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Membrane receptor","Cytochrome P450","Voltage-gated ion channel","Family A G protein-coupled receptor","Cytochrome P450 family 2","Cytochrome P450 family 1","Cytochrome P450 fam
ily 3","Transient receptor potential channel","Small molecule receptor (family A GPCR)","Cytochrome P450 family 2C","Cytochrome P450 family 1A","Cytochrome P450 family 3A","Cytochrome P450 family 2B",
"Cytochrome P450 family 2D","Cytochrome P450 family 2A","Cytochrome P450 family 2E","Monoamine receptor","Cytochrome P450 2C19","Cytochrome P450 1A1","Cytochrome P450 2C9","Cytochrome P450 3A4","Cytoc
hrome P450 2B6","Cytochrome P450 2C8","Cytochrome P450 2D6","Cytochrome P450 2A6","Cytochrome P450 2E1","Serotonin receptor",Protease,"Metallo protease","Metallo protease MAE clan","Metallo protease M
1 family"}

> <pathway_chembl>
{Enzymes,"Ion channels",Receptors,"Cytochrome P450","Voltage-gated ion channels","G protein-coupled receptors","CYP2 family: drug metabolising subset","CYP1 family","CYP3 family","Transient Receptor P
otential channels","5-Hydroxytryptamine receptors","Peptidases and proteinases","MA: Metallo (M) Peptidases","M1: Aminopeptidase N"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Signal Transduction","Biological oxidations","Metabolism of lipids","Ion channel transport","Signaling by GPCR","Phase I - Functionalization of compounds","
Biosynthesis of specialized proresolving mediators (SPMs)","Stimuli-sensing channels","GPCR ligand binding","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs","TRP chann
els","Class A/1 (Rhodopsin-like receptors)",Xenobiotics,"Biosynthesis of maresins","Amine ligand-binding receptors","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2
","Biosynthesis of maresin-like SPMs","Serotonin receptors","Biosynthesis of aspirin-triggered D-series resolvins"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{0GINGERO,10-Gingerol,10Gingerol,23513-15-7,23513157,(10)-Gingerol,(10)Gingerol,(S)-5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-tetradecanone,(S)5Hydroxy1(4hydroxy3methoxyphenyl)3tetradecanone,UNII-ND6Z
LI4J0V,UNIIND6ZLI4J0V,ND6ZLI4J0V,CHEMBL549472,CHEBI:81134,"(S)- 5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-tetradecanone","(S) 5Hydroxy1(4hydroxy3methoxyphenyl)3tetradecanone",MFCD01682694,5-hydroxy-1-
(4-hyd,5hydroxy1(4hyd,T6S1684,T3908,8-Gingerol}

> <pdid>
PD015674

> <targets>
{"Apoptosis inducer"}

> <classes>
{Apoptosis}

> <pubchem_cids>
{168115}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -0.9876   -5.2165    0.0000 O   0  0
    0.5042   -5.3733    0.0000 O   0  0
    1.1143   -4.0030    0.0000 C   0  0
    1.4090   -3.0474    0.0000 C   0  0
    2.1015   -5.1324    0.0000 C   0  0
    0.8660   -2.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
 11 12  2  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 15  8  1  0
 15 16  1  0
 15 17  1  0
  7 18  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24351

> <plate>
PLATE 012

> <well>
C4

> <supplier_cmpd_name>
Nardosinone

> <ctcr_id>
13225

> <supplier_cmpd_id>
T6S1740

> <smiles>
CC1CCC=C2C1(C3C(CC2=O)OOC3(C)C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NSC133568,NSC-133568,FT-0698067,FT0698067,T6S1740,Nardosinone}

> <pdid>
PD086951

> <targets>
{Others}

> <classes>
{"PI3K/Akt/mTOR signaling","MEK/ERK signaling"}

> <pubchem_cids>
{281075}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 13 14  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  3
  8  2  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12  7  1  0
 10 13  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24352

> <plate>
PLATE 012

> <well>
C5

> <supplier_cmpd_name>
6-Hydroxy-4-methylcoumarin

> <ctcr_id>
13751

> <supplier_cmpd_id>
TJS0318

> <smiles>
CC1=CC(=O)OC2=C1C=C(C=C2)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HYDROXY4METHYLCOUMARI,6-Hydroxy-4-methylcoumarin,6Hydroxy4methylcoumarin,2373-31-1,2373311,6-hydroxy-4-methyl-2H-chromen-2-one,6hydroxy4methyl2Hchromen2one,6-hydroxy-4-methylchromen-2-one,6hydroxy4me
thylchromen2one,6-Hydroxy-4-methyl-2-benzopyrone,6Hydroxy4methyl2benzopyrone,6-Hydroxy-4-methyl-chromen-2-one,6Hydroxy4methylchromen2one,"2H-1-Benzopyran-2-one, 6-hydroxy-4-methyl-","2H1Benzopyran2one
, 6hydroxy4methyl",CHEMBL12626,TJS0318}

> <pdid>
PD088322

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{75409}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 15 14  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8912   -5.2570    0.0000 O   0  0
   -5.1937   -3.0093    0.0000 O   0  5
    2.5981    1.5000    0.0000 O   0  0
    5.0987   -1.8787    0.0000 Na  0  3
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
  4 14  1  0
M  CHG  2  13  -1  15   1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24353

> <plate>
PLATE 012

> <well>
C6

> <supplier_cmpd_name>
Sodium ferulic

> <ctcr_id>
11346

> <supplier_cmpd_id>
T2S0007

> <smiles>
COC1=C(C=CC(=C1)C=CC(=O)[O-])O.[Na+]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, monosodium salt","2Propenoic acid, 3(4hydroxy3methoxyphenyl), monosodium salt","ferulic acid sodium",MFCD00075727,SCHEMBL81854,"3-methoxy-4-hydroxy-
cinnamate sodium","3methoxy4hydroxycinnamate sodium",AKOS028109595,AK111293,SY233138,FT-0656113,FT0656113,A817186,"sodium 3-(4-hydroxy-3-methoxyph","sodium 3(4hydroxy3methoxyph",T2S0007,"Sodium feruli
c"}

> <pdid>

> <targets>
{"5-HT Receptor"}

> <classes>
{"GPCR/G Protein",Neuroscience}

> <pubchem_cids>
{23678223}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 11 10  0  0  1  0            999 V2000
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0  2  0  0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0  1  0  0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0  1  0  0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0  2  0  0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7992    0.0004    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24354

> <plate>
PLATE 012

> <well>
C7

> <supplier_cmpd_name>
L-(-)-Fucose

> <ctcr_id>
16219

> <supplier_cmpd_id>
TJO2691

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

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{6-Desoxygalactose,L-(-)-Fucose,L-Galactomethylose,HY-N1480,(-)-Fucose,(-)-Fucose}

> <pdid>
PD018371

> <targets>
{Endogenous Metabolite,Parasite}

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

> <pubchem_cids>
.

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 15 15  0  0  0  0            999 V2000
    5.1873   -7.5109    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8983    0.7459    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13  8  1  0
 11 14  1  0
 14 15  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24355

> <plate>
PLATE 012

> <well>
C8

> <supplier_cmpd_name>
Ethyl 4-methoxycinnamate

> <ctcr_id>
12901

> <supplier_cmpd_id>
T2S1625

> <smiles>
CCOC(=O)C=CC1=CC=C(C=C1)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"THYL 4METHOXYCINNAMAT","ethyl 3-(4-methoxyphenyl)prop-2-enoate","ethyl 3(4methoxyphenyl)prop2enoate",1929-30-2,1929302,"(E)-Ethyl p-methoxycinnamate","(E)Ethyl pmethoxycinnamate",ACMC-1CF1V,ACMC1CF1
V,"p-methoxycinnamate ethyl ester","pmethoxycinnamate ethyl ester",DTXSID60862787,ANW-25429,ANW25429,AKOS024332552,MCULE-7539638665,MCULE7539638665,AK-86469,AK86469,DB-046431,DB046431,FT-0618863,FT061
8863,FT-0680542,FT0680542,ST505,T2S1625,"Ethyl 4-methoxycinnamate"}

> <pdid>
PD060884

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{74728}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 24 25  0  0  0  0            999 V2000
    7.7996   -1.4883    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -2.5981    3.0000    0.0000 O   0  0
    2.6060   -2.9986    0.0000 O   0  0
    3.9082   -3.7449    0.0000 C   0  0
    3.9139   -5.2448    0.0000 O   0  0
    5.2046   -2.9903    0.0000 C   0  0
    6.4964    0.7591    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 10  1  0
 15 16  1  0
 16  6  1  0
 16 17  2  0
 14 18  1  0
 11 19  1  0
  5 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
  2 24  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24356

> <plate>
PLATE 012

> <well>
C9

> <supplier_cmpd_name>
Acetyl shikonin

> <ctcr_id>
12917

> <supplier_cmpd_id>
T5S2343

> <smiles>
CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)C)C

> <pd_targets>
{TERT,TOP1}

> <pathway_gtopdb>
{Enzyme,Transferase,Isomerase}

> <pathway_chembl>
{Enzymes,"DNA topoisomerases"}

> <pathway_reactome>
{"Cell Cycle","Metabolism of proteins","Chromosome Maintenance","Post-translational protein modification","Telomere Maintenance",SUMOylation,"Extension of Telomeres","SUMO E3 ligases SUMOylate target 
proteins","Telomere Extension By Telomerase","SUMOylation of DNA replication proteins"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Acetylshikonin,54984-93-9,54984939,24502-78-1,24502781,"Shikonin, acetyl",CHEBI:81069,NSC-291844,NSC291844,"acetyl shikonin","(1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl) acetate"
,"(1(5,8dihydroxy1,4dioxonaphthalen2yl)4methylpent3enyl) acetate","Alkannin, monoacetate","NSC 291844","ARNEBIN 3",ARNEBIN-3,ARNEBIN3,ALKAN,T5S2343,"Acetyl shikonin"}

> <pdid>
PD087606

> <targets>
{Others,AChE,Cytochrome P450}

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

> <pubchem_cids>
{32464}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 27 28  0  0  0  0            999 V2000
    5.2153   -5.9916    0.0000 C   0  0
    3.9139   -5.2457    0.0000 C   0  0
    3.9082   -3.7449    0.0000 C   0  0
    2.6060   -2.9986    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -2.5981    3.0000    0.0000 O   0  0
    3.8990   -0.7455    0.0000 O   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 O   0  0
    6.4990   -0.7409    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    9.0983   -0.7368    0.0000 C   0  0
    7.8029   -2.9887    0.0000 C   0  0
    2.6175   -6.0002    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 10  1  0
 15 16  1  0
 16  6  1  0
 16 17  2  0
 14 18  1  0
 11 19  1  0
  5 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
  2 27  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24357

> <plate>
PLATE 012

> <well>
C10

> <supplier_cmpd_name>
Dimethylacrylshikonin

> <ctcr_id>
12499

> <supplier_cmpd_id>
T3S2344

> <smiles>
CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)C=C(C)C)C

> <pd_targets>
{NA,TOP1}

> <pathway_gtopdb>
{Enzyme,Hydrolase,Isomerase}

> <pathway_chembl>
{Enzymes,"DNA topoisomerases"}

> <pathway_reactome>
{"Metabolism of proteins","Post-translational protein modification",SUMOylation,"SUMO E3 ligases SUMOylate target proteins","SUMOylation of DNA replication proteins"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Dmask,"Arnebin 1",24502-79-2,24502792,NSC140377,5162-01-6,5162016,"(beta,beta-Dimethylacryl)shikonin","(beta,betaDimethylacryl)shikonin","Beta, beta-dimethylacrylshikonin","Beta, betadimethylacrylshi
konin",Arnebin,"Arnebin I","Alkanin b,b-dimethylacrylate","Alkanin b,bdimethylacrylate","Alkanin,.beta.-dimethylacrylate","Alkanin,.beta.dimethylacrylate",SCHEMBL4279672,CHEMBL2002642,T4586,T3S2344,"b
eta, beta-dimethylacrylshikonin",Dimethylacrylshikonin}

> <pdid>
PD098837

> <targets>
{ERK}

> <classes>
{MAPK}

> <pubchem_cids>
{32465}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 34 36  0  0  0  0            999 V2000
   -2.9950    7.7948    0.0000 C   0  0
   -2.2478    6.4941    0.0000 C   0  0
   -0.7478    6.4914    0.0000 C   0  0
   -3.0001    5.1955    0.0000 C   0  0
   -2.2525    3.8942    0.0000 C   0  0
   -0.7525    3.8914    0.0000 O   0  0
   -3.0048    2.5955    0.0000 O   0  0
   -2.2572    1.2941    0.0000 C   0  0
   -3.0096    0.0000    0.0000 C   0  0
   -2.2572   -1.2941    0.0000 C   0  0
   -3.2504   -2.4077    0.0000 C   0  0
   -4.6348   -1.8058    0.0000 C   0  0
   -4.4692   -0.3010    0.0000 C   0  0
   -4.9357    1.1135    0.0000 C   0  0
   -5.9439    0.0000    0.0000 O   0  0
   -5.9286   -2.5607    0.0000 O   0  0
   -5.9226   -4.0615    0.0000 C   0  0
   -4.6203   -4.8059    0.0000 O   0  0
   -7.2189   -4.8179    0.0000 C   0  0
   -7.2129   -6.3187    0.0000 C   0  0
   -5.9170   -5.5634    0.0000 C   0  0
   -5.9106   -7.0631    0.0000 C   0  0
   -8.5092   -7.0751    0.0000 O   0  0
   -8.5032   -8.5759    0.0000 C   0  0
   -9.7987   -9.3319    0.0000 O   0  0
   -7.2009   -9.3204    0.0000 C   0  0
   -0.7524   -1.2941    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
   -0.7524    1.2941    0.0000 O   0  0
    0.0006   -2.5924    0.0000 C   0  0
    1.5014   -2.5904    0.0000 O   0  0
    2.2544   -3.8887    0.0000 C   0  0
    3.7544   -3.8866    0.0000 O   0  0
    1.5066   -5.1889    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13  9  1  0
 13 14  1  0
 14 15  1  0
 15 13  1  0
 12 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 10 27  1  0
 27 28  2  3
 28 29  1  0
 29  8  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24358

> <plate>
PLATE 012

> <well>
C11

> <supplier_cmpd_name>
Acevaltrate

> <ctcr_id>
12985

> <supplier_cmpd_id>
TJP2872

> <smiles>
CC(C)CC(=O)OC1C2C(=CC(C23CO3)OC(=O)CC(C)(C)OC(=O)C)C(=CO1)COC(=O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Acevaltratum,Acetoxyvaltrate,Acetovaltrate,Acevaltrat,Acevaltrato,"Acevaltrate (INN)",(Acetyloxy)valepotriate,Acetoxyvalepotriate,"Acevaltrate, INN",SCHEMBL2110696,LMFA07010774,FT-0698097,FT0698097,T
JP2872,Acevaltrate}

> <pdid>
PD074518

> <targets>
{Others,Na+/K+ ATPase}

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

> <pubchem_cids>
{22245467}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    5.1937   -3.0093    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2570    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11  6  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24359

> <plate>
PLATE 012

> <well>
D2

> <supplier_cmpd_name>
BENZYLACETONE

> <ctcr_id>
13752

> <supplier_cmpd_id>
TCS1709

> <smiles>
CC(=O)CCC1=CC=CC=C1

> <pd_targets>
{ALDH1A1}

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

> <pathway_chembl>
{}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Ethanol oxidation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BENZYLACETONE,4-Phenylbutan-2-one,4Phenylbutan2one,2550-26-7,2550267,4-Phenyl-2-butanone,4Phenyl2butanone,"2-Butanone, 4-phenyl-","2Butanone, 4phenyl",4-Penylbutan-2-one,4Penylbutan2one,1-Phenyl-3-bu
tanone,1Phenyl3butanone,"Methyl phenethyl ketone","Methyl 2-phenylethyl ketone","Methyl 2phenylethyl ketone","Benzyl acetone","Phenethyl methyl ketone",4-Phenyl-butan-,4Phenylbutan,TCS1709}

> <pdid>
PD087969

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{17355}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 45 50  0  0  0  0            999 V2000
    1.3123   -3.7277    0.0000 C   0  0
    0.0114   -2.9810    0.0000 N   0  0
    0.0075   -1.4810    0.0000 C   0  0
   -1.2934   -0.7343    0.0000 C   0  0
   -2.5905   -1.4876    0.0000 C   0  0
   -3.8915   -0.7410    0.0000 C   0  0
   -5.1886   -1.4943    0.0000 C   0  0
   -5.1848   -2.9943    0.0000 C   0  0
   -3.8838   -3.7409    0.0000 C   0  0
   -2.5867   -2.9876    0.0000 C   0  0
   -1.2858   -3.7343    0.0000 C   0  0
   -1.2789   -5.2352    0.0000 C   0  0
    0.0238   -5.9804    0.0000 C   0  0
    1.3215   -5.2280    0.0000 C   0  0
    2.6220   -5.9755    0.0000 C   0  0
    2.6249   -7.4755    0.0000 C   0  0
    1.3273   -8.2280    0.0000 C   0  0
    0.0268   -7.4805    0.0000 C   0  0
    3.9254   -8.2230    0.0000 O   0  0
   -6.4811   -3.7506    0.0000 O   0  0
   -6.4751   -5.2515    0.0000 C   0  0
   -5.1747   -5.9990    0.0000 C   0  0
   -5.1718   -7.4990    0.0000 C   0  0
   -6.4693   -8.2515    0.0000 C   0  0
   -7.7698   -7.5041    0.0000 C   0  0
   -7.7727   -6.0041    0.0000 C   0  0
   -9.0697   -8.2543    0.0000 C   0  0
  -10.3698   -7.5046    0.0000 C   0  0
  -11.6701   -8.2525    0.0000 C   0  0
  -11.6724   -9.7525    0.0000 C   0  0
  -12.9725  -10.5005    0.0000 C   0  0
  -14.2704   -9.7486    0.0000 C   0  0
  -14.2681   -8.2486    0.0000 C   0  0
  -12.9680   -7.5005    0.0000 C   0  0
  -12.9657   -6.0005    0.0000 C   0  0
  -11.6655   -5.2525    0.0000 C   0  0
  -10.3676   -6.0045    0.0000 N   0  0
   -9.0674   -5.2565    0.0000 C   0  0
  -15.5729  -10.4943    0.0000 O   0  0
  -16.8697   -9.7405    0.0000 C   0  0
  -12.9717  -12.0014    0.0000 O   0  0
  -11.6728  -12.7515    0.0000 C   0  0
   -3.8770   -5.2466    0.0000 O   0  0
   -6.4887   -0.7445    0.0000 O   0  0
   -6.4904    0.7555    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10  5  1  0
 10 11  1  0
 11  2  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 13  1  0
 16 19  1  0
  8 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  3
 26 21  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  3
 30 31  1  0
 31 32  2  3
 32 33  1  0
 33 34  2  3
 34 29  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 28  1  0
 37 38  1  0
 32 39  1  0
 39 40  1  0
 31 41  1  0
 41 42  1  0
 22 43  1  0
  7 44  1  0
 44 45  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24360

> <plate>
PLATE 012

> <well>
D3

> <supplier_cmpd_name>
Liensinine

> <ctcr_id>
13753

> <supplier_cmpd_id>
T5S1099

> <smiles>
CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{DB-050322,DB050322,T5S1099,Liensinine}

> <pdid>
PD088043

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{11621414}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 17 20  0  0  0  0            999 V2000
    3.1882    2.6402    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7272    1.1906    0.0000 C   0  0
   -3.2060    2.6121    0.0000 C   0  0
   -3.6011   -0.0286    0.0000 C   0  0
   -4.1971   -1.3987    0.0000 C   0  0
   -2.7117   -1.2364    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.4428   -2.2431    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 11  1  0
 13 14  1  0
 14  8  1  0
 14 15  1  0
 15  5  1  0
 14 16  1  0
  7 17  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24361

> <plate>
PLATE 012

> <well>
D4

> <supplier_cmpd_name>
Linderene

> <ctcr_id>
13015

> <supplier_cmpd_id>
T3S1896

> <smiles>
CC1=COC2=C1C(C3C(=C)C4CC4C3(C2)C)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{T3S1896,Linderene}

> <pdid>
PD087447

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{12311264}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 45 51  0  0  0  0            999 V2000
    0.5191    1.3699    0.0000 C   0  0
    1.2567    2.0452    0.0000 C   0  0
    1.0403    3.0215    0.0000 O   0  0
    2.6877    1.5928    0.0000 O   0  0
    2.4944    0.0841    0.0000 C   0  0
    1.9198    1.2752    0.0000 C   0  0
    0.6937    1.5064    0.0000 C   0  0
    0.5255    2.7396    0.0000 C   0  0
    1.6536    3.2791    0.0000 C   0  0
    2.5224    2.3752    0.0000 C   0  0
    3.7878    1.5680    0.0000 O   0  0
    4.2391    0.1366    0.0000 C   0  0
    3.2254   -0.9690    0.0000 O   0  0
    5.7041   -0.1892    0.0000 C   0  0
    6.1573   -1.6191    0.0000 C   0  0
    7.6222   -1.9417    0.0000 C   0  0
    8.6340   -0.8344    0.0000 C   0  0
    8.1810    0.5956    0.0000 C   0  0
    6.7161    0.9182    0.0000 C   0  0
    4.1059    3.2791    0.0000 C   0  0
    4.4632    2.0459    0.0000 C   0  0
    5.9156    1.6711    0.0000 O   0  0
    5.1426    4.3528    0.0000 O   0  0
    6.5968    3.9849    0.0000 C   0  0
    1.9854    1.8163    0.0000 O   0  0
   -0.0841    0.7357    0.0000 C   0  0
   -1.1981    1.3733    0.0000 C   0  0
   -2.3052    0.7287    0.0000 C   0  0
   -2.2982   -0.5465    0.0000 C   0  0
   -1.1841   -1.1841    0.0000 C   0  0
   -0.0771   -0.5325    0.0000 C   0  0
    0.6796   -1.2822    0.0000 C   0  0
    1.9058   -1.0650    0.0000 C   0  0
   -0.0841    1.8497    0.0000 C   0  0
   -1.1701    0.1892    0.0000 N   0  0
   -2.1650   -1.4293    0.0000 C   0  0
   -2.0146    0.7247    0.0000 C   0  0
    0.1668   -2.6972    0.0000 O   0  0
    1.1310   -3.8462    0.0000 C   0  0
   -0.2089   -2.3065    0.0000 C   0  0
   -0.6975   -3.7256    0.0000 O   0  0
    0.2859   -4.8582    0.0000 C   0  0
   -3.5937   -1.3025    0.0000 O   0  0
   -1.2076    2.8762    0.0000 O   0  0
   -2.5109    3.6188    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  6  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 14  1  0
  9 20  1  0
 20 21  1  0
 21  5  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
  9 25  1  0
  7 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
 31 32  1  0
 32 33  1  0
 33  5  1  0
 33 34  1  0
 34 26  1  0
 34 35  1  0
 35 36  1  0
 36 30  1  0
 35 37  1  0
 32 38  1  0
 38 39  1  0
 30 40  1  0
 40 41  1  0
 41 42  1  0
 29 43  1  0
 27 44  1  0
 44 45  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24362

> <plate>
PLATE 012

> <well>
D5

> <supplier_cmpd_name>
Mesaconitine

> <ctcr_id>
13269

> <supplier_cmpd_id>
T6S0627

> <smiles>
CC(=O)OC12C3C(CC(C3OC(=O)C4=CC=CC=C4)(C(C1O)OC)O)C56C(CC(C7(C5C(C2C6N(C7)C)OC)COC)O)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Mesaconitine,2752-64-9,2752649,DTXSID90950202,BCP25730,NSC77210,NSC-77210,T6S0627}

> <pdid>
PD052493

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{416228}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 32 35  0  0  0  0            999 V2000
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -3.0008    0.0000 C   0  0
   -1.3002   -3.7529    0.0000 C   0  0
   -1.3026   -5.2529    0.0000 C   0  0
   -2.6028   -6.0009    0.0000 C   0  0
   -3.9007   -5.2488    0.0000 C   0  0
   -3.8983   -3.7488    0.0000 O   0  0
   -5.2032   -5.9945    0.0000 C   0  0
   -6.4999   -5.2406    0.0000 O   0  0
   -2.6052   -7.5009    0.0000 O   0  0
   -0.0047   -6.0050    0.0000 O   0  0
    0.0000   -3.0050    0.0000 O   0  0
    6.4971   -0.7566    0.0000 O   0  0
    6.4924   -3.7566    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13  7  1  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 11  1  0
 17 18  1  0
 15 19  1  0
 14 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 24 26  1  0
 26 27  1  0
 23 28  1  0
 22 29  1  0
 21 30  1  0
  4 31  1  0
  3 32  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24363

> <plate>
PLATE 012

> <well>
D6

> <supplier_cmpd_name>
Orientin

> <ctcr_id>
13026

> <supplier_cmpd_id>
T6S0721

> <smiles>
C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)O)O)O)O)O

> <pd_targets>
{MAPK14,MAPK10,APEX1,ALDH1A1,GAA,ALD,L3MBTL1,THRB,PSIP1,MAPT,KDM4E,POLB,KMT2A,MEN1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase MAPK family","CMGC protein kinase p38 subfamily","CMGC protein kinase JNK subfamily","Epigenetic regulator","Transcript
ion factor","Unclassified protein","Other cytosolic protein",Oxidoreductase,Hydrolase,Reader,"Nuclear receptor",Eraser,"Methyl-lysine/arginine binding protein","Nuclear hormone receptor subfamily 1","
Lysine demethylase",Bromodomain,"MBT domain","Nuclear hormone receptor subfamily 1 group A","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group A member 2"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Mitogen-activated protein kinases (MAP kinases)","p38 subfamily","JNK subfamily",Receptors,"3.2.1.- Glycosidases","Nucl
ear hormone receptors","Chromatin modifying enzymes","1A. Thyroid hormone receptors","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{"Immune System","Innate Immune System","Toll-like Receptor Cascades","Toll Like Receptor 5 (TLR5) Cascade","MyD88 cascade initiated on plasma membrane","MAP kinase activation","MAPK targets/ Nuclear 
events mediated by MAP kinases","Activation of the AP-1 family of transcription factors","DNA Repair",Metabolism,Disease,"Gene expression (Transcription)","Metabolism of proteins","Neuronal System","B
ase Excision Repair","Biological oxidations","Diseases of metabolism","RNA Polymerase II Transcription","Post-translational protein modification","Infectious disease","Transmission across Chemical Syn
apses","Resolution of Abasic Sites (AP sites)","Phase I - Functionalization of compounds","Diseases of carbohydrate metabolism","Generic Transcription Pathway",SUMOylation,"HIV Infection","Neurotransm
itter receptors and postsynaptic signal transmission","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Ethanol oxidation","Glycogen storage diseases","Transcriptional Re
gulation by TP53","SUMO E3 ligases SUMOylate target proteins","HIV Life Cycle","Activation of NMDA receptors and postsynaptic events","PCNA-Dependent Long Patch Base Excision Repair","Glycogen storage
 disease type II (GAA)","Regulation of TP53 Activity","SUMOylation of intracellular receptors","Early Phase of HIV Life Cycle","Post NMDA receptor activation events","Regulation of TP53 Activity throu
gh Methylation","Integration of provirus","Activation of AMPK downstream of NMDARs","2-LTR circle formation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Luteolin-8-C-glucoside,Luteolin8Cglucoside,8-glucosylluteolin,8glucosylluteolin,"Luteolin 8-C-beta-D-glucopyranoside","Luteolin 8CbetaDglucopyranoside",NSC-133101,NSC133101,"Luteolin 8-glucoside","Lu
teolin 8glucoside",HOMO-ORIENTIN,HOMOORIENTIN,8-b-D-Glucopyranosylluteolin,8bDGlucopyranosylluteolin,ACon1_002355,ACon1002355,ACon1-002355,"ACon1 002355",HMS3357L15,BCP31186,"Lutexin pound>>Luteolin-8
-glucoside","Lutexin pound>>Luteolin8glucoside",NCGC0016,T6S0721,Orientin}

> <pdid>
PD080413

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5382105}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 17 19  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.3947    1.7666    0.0000 C   0  0
    3.8651    1.4704    0.0000 O   0  0
    1.7758    3.1330    0.0000 O   0  0
    0.2851    2.9666    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2212    2.3710    0.0000 C   0  0
   -0.7324    4.0698    0.0000 C   0  0
   -2.2130    4.0007    0.0000 C   0  0
   -2.7252    5.4105    0.0000 O   0  0
   -1.5426    6.3333    0.0000 C   0  0
   -0.2996    5.4938    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  2  1  0
  8 12  1  0
  7 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 13  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24364

> <plate>
PLATE 012

> <well>
D7

> <supplier_cmpd_name>
Fraxinellone

> <ctcr_id>
13033

> <supplier_cmpd_id>
T6S0071

> <smiles>
CC1=C2C(=O)OC(C2(CCC1)C)C3=COC=C3

> <pd_targets>
{GAA,TSHR,FTL,RORC}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Unclassified protein","Transcription factor",Hydrolase,"Family A G protein-coupled receptor","Nuclear receptor","Peptide receptor (family A GPCR)","Nuclear hormone recepto
r subfamily 1","Glycohormone receptor","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,Receptors,"3.2.1.- Glycosidases","G protein-coupled receptors","Nuclear hormone receptors","Glycoprotein hormone receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{Disease,"Vesicle-mediated transport","Gene expression (Transcription)","Diseases of metabolism","Infectious disease","Membrane Trafficking","RNA Polymerase II Transcription","Diseases of carbohydrate
 metabolism","Leishmania infection","trans-Golgi Network Vesicle Budding","Generic Transcription Pathway","Glycogen storage diseases","Leishmania parasite growth and survival","Golgi Associated Vesicl
e Biogenesis","Transcriptional regulation by RUNX3","Glycogen storage disease type II (GAA)","Anti-inflammatory response favouring Leishmania parasite infection","RUNX3 Regulates Immune Response and C
ell Migration","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"3-Furan-3-yl-3a,7-dimethyl-3a,4,5,6-tetrahydro-3H-isobenzofuran-1-one","3Furan3yl3a,7dimethyl3a,4,5,6tetrahydro3Hisobenzofuran1one",Oprea1_476258,Oprea1476258,Oprea1-476258,"Oprea1 476258",MLS000071
950,CHEMBL1595442,HMS2303P10,AKOS000635151,SMR000009046,DB-050216,DB050216,FT-0686613,FT0686613,SR-01000315748,SR01000315748,SR-01000315748-1,SR010003157481,3-(3-furyl)-3a,3(3furyl)3a,4,5,6-tetrahydro
-3a,6tetrahydro3a,7-,7,T6S0071,Fraxinellone}

> <pdid>
PD086885

> <targets>
{Others,HIF/HIF Prolyl-Hydroxylase,PD-1/PD-L1,STAT}

> <classes>
{Others,Immunology/Inflammation,JAK/STAT Signaling,Metabolic Enzyme/Protease,Stem Cell/Wnt}

> <pubchem_cids>
{500095}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.3000   -2.2500    0.0000 N   0  0
    2.6000   -1.5000    0.0000 C   0  0
    3.9000   -2.2500    0.0000 C   0  0
    5.2000   -1.5000    0.0000 N   0  0
    5.2000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 N   0  0
    2.6000    3.0000    0.0000 C   0  0
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  1  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24365

> <plate>
PLATE 012

> <well>
D8

> <supplier_cmpd_name>
Cyclen

> <ctcr_id>
13754

> <supplier_cmpd_id>
TJS1183

> <smiles>
C1CNCCNCCNCCN1

> <pd_targets>
{MAPT,GABRB3,HIF1A}

> <pathway_gtopdb>
{"Other cytosolic protein","Ion channel","Ligand-gated ion channel","GABA-A receptor","Transcription factor"}

> <pathway_chembl>
{"Ion channels","Ligand-gated ion channels","GABA<sub>A</sub> receptors"}

> <pathway_reactome>
{"Neuronal System","Transmission across Chemical Synapses","Neurotransmitter receptors and postsynaptic signal transmission","Activation of NMDA receptors and postsynaptic events","GABA receptor activ
ation","Post NMDA receptor activation events","Activation of AMPK downstream of NMDARs","Cellular responses to external stimuli","Cellular responses to stress","Cellular response to hypoxia","Oxygen-d
ependent proline hydroxylation of Hypoxia-inducible Factor Alpha"}

> <broad_targets>
{GABRB3}

> <broad_moa>
{"benzodiazepine receptor agonist"}

> <synonyms>
{Cyclen,"1,4,7,10-Tetraazacyclododecane","1,4,7,10Tetraazacyclododecane",294-90-6,294906,"1,4,7,10-tetrazacyclododecane","1,4,7,10tetrazacyclododecane",UNII-964584YO2O,UNII964584YO2O,"Cyclen, 97",MFCD
00066281,(12)aneN4,CHEBI:37391,"1,4,7,10Tetraaza-Cyclododecane","1,4,7,10TetraazaCyclododecane","5-26-11-00023 (Beilstein Handbook Reference)","5261100023 (Beilstein Handbook Reference)",NSC629374,964
584YO2O,1,TJS1183}

> <pdid>
PD001796

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{64963}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3070    5.2502    0.0000 C   0  0
    2.6060    6.0003    0.0000 C   0  0
    2.6060    7.5003    0.0000 C   0  0
    1.3070    8.2503    0.0000 C   0  0
    0.0079    7.5003    0.0000 C   0  0
    0.0079    6.0003    0.0000 C   0  0
   -1.2911    8.2504    0.0000 O   0  0
    3.9051    8.2503    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  6  7  1  0
  4  8  1  0
  3  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 11  1  0
 15 17  1  0
 13 18  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24366

> <plate>
PLATE 012

> <well>
D9

> <supplier_cmpd_name>
Oxyresveratrol

> <ctcr_id>
12690

> <supplier_cmpd_id>
T3S1068

> <smiles>
C1=CC(=C(C=C1O)O)C=CC2=CC(=CC(=C2)O)O

> <pd_targets>
{CYP1B1,ALOX5,PTBB,MMP2,PTPN22,CYP1A1,PTGS1,PTPA,BCHE,STK33,TYR,PTPN1,PPO2,SYNJ2}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450",Oxidoreductase,Hydrolase,Protease,Phosphatase,Kinase,"Cytochrome P450 family 1","Metallo protease","Protein Phosphatase","Protein Kinase","Cytochrome P450 family 1B","Metallo
 protease MAM clan","Tyrosine protein phosphatase","Cytochrome P450 family 1A","CAMK protein kinase group","Cytochrome P450 1B1","Metallo protease M10A subfamily","Cytochrome P450 1A1","CAMK protein k
inase unique family"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","Eicosanoid turnover","Peptidases and proteinases",Phosphatases,"Acetylcholine turnover","Kinases (EC 2.7.x.x)","1.-.-.- Oxidoreductases","Inositol phosphate turnover","CYP1
 family",Lipoxygenases,"MA: Metallo (M) Peptidases","Protein tyrosine phosphatases non-receptor type (PTPN)",Cyclooxygenase,"CAMK: Calcium/calmodulin-dependent protein kinases","Inositol polyphosphate
 phosphatases","M10: Matrix metallopeptidase","CAMK-unique family"}

> <pathway_reactome>
{Metabolism,"Developmental Biology","Immune System",Disease,"Gene expression (Transcription)","Biological oxidations","Metabolism of lipids","Nervous system development","Adaptive Immune System","Infe
ctious disease","Metabolism of amino acids and derivatives","RNA Polymerase II Transcription","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Ax
on guidance","TCR signaling","Fatty acid metabolism","Infection with Mycobacterium tuberculosis","Phospholipid metabolism","Melanin biosynthesis","Generic Transcription Pathway","Cytochrome P450 - arr
anged by substrate type","Biosynthesis of DPA-derived SPMs","EPH-Ephrin signaling","Phosphorylation of CD3 and TCR zeta chains","Arachidonic acid metabolism","Response of Mtb to phagocytosis","Glycero
phospholipid biosynthesis","Transcriptional Regulation by MECP2","PI Metabolism","Endogenous sterols","Biosynthesis of DPAn-3 SPMs","EPH-ephrin mediated repulsion of cells",Xenobiotics,"Synthesis of P
rostaglandins (PG) and Thromboxanes (TX)","Suppression of phagosomal maturation","Synthesis of PC","MECP2 regulates neuronal receptors and channels","Synthesis of PIPs at the plasma membrane","Biosynt
hesis of DPAn-3-derived 13-series resolvins","Blockage of phagosome acidification"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"2,3',4,5'-Tetrahydroxystilbene","2,3',4,5'Tetrahydroxystilbene",AKOS025243670,AK158555,FT-0651695,FT0651695,T3S1068,Oxyresveratrol}

> <pdid>
PD019315

> <targets>
{Tyrosinase}

> <classes>
{Proteases/Proteasome}

> <pubchem_cids>
{73197}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
   -2.2793    3.0692    0.0000 C   0  0
   -1.0100    2.2700    0.0000 C   0  0
    0.8100    3.2300    0.0000 C   0  0
    1.9800    2.5000    0.0000 C   0  0
    2.5900    1.1000    0.0000 C   0  0
    3.3700    2.4300    0.0000 C   0  0
    3.4289    3.9288    0.0000 C   0  0
    4.6556    1.6573    0.0000 C   0  0
    2.0400   -0.2800    0.0000 C   0  0
    2.0600   -1.9400    0.0000 C   0  0
    0.9600   -2.6000    0.0000 C   0  0
   -0.4600   -2.5700    0.0000 C   0  0
   -1.6200   -1.2200    0.0000 C   0  0
   -1.0800    0.4500    0.0000 C   0  0
    0.5900    0.7600    0.0000 C   0  0
    0.9164    2.2241    0.0000 O   0  0
   -2.3400    1.3000    0.0000 C   0  0
   -3.6600    0.4600    0.0000 C   0  0
   -3.2100   -1.0200    0.0000 C   0  0
   -4.1768   -2.1669    0.0000 O   0  0
   -5.0668    0.9806    0.0000 C   0  0
   -2.3300   -2.5413    0.0000 O   0  0
   -1.1003   -3.9265    0.0000 O   0  0
    1.4174   -4.0371    0.0000 C   0  0
    2.8827   -4.3578    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  4  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  2  1  0
 14 15  1  0
 15  9  1  0
 15 16  2  0
 14 17  1  0
 17 18  2  3
 18 19  1  0
 19 13  1  0
 19 20  1  0
 18 21  1  0
 13 22  1  0
 12 23  1  0
 11 24  1  0
 24 25  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24367

> <plate>
PLATE 012

> <well>
D10

> <supplier_cmpd_name>
Ingenol

> <ctcr_id>
12936

> <supplier_cmpd_id>
T5S2017

> <smiles>
CC1CC2C(C2(C)C)C3C=C(C(C4(C1(C3=O)C=C(C4O)C)O)O)CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{PRKCD,PRKCE}

> <broad_moa>
{"PKC activator"}

> <synonyms>
{ingenol,30220-46-3,30220463,(-)-Ingenol,()Ingenol,SCHEMBL20693649,BCP10094,T5S2017,Ingenol}

> <pdid>
PD011933

> <targets>
{PKC}

> <classes>
{Cytoskeletal Signaling,Epigenetics,TGF-beta/Smad}

> <pubchem_cids>
{3719}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 13 13  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8926   -3.7566    0.0000 O   0  0
   -1.2948   -3.7517    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  4 13  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24368

> <plate>
PLATE 012

> <well>
D11

> <supplier_cmpd_name>
Homovanillic acid

> <ctcr_id>
13755

> <supplier_cmpd_id>
T3S0507

> <smiles>
COC1=C(C=CC(=C1)CC(=O)O)O

> <pd_targets>
{NFKB1,ALDH1A1,TSHR,TDP1,GAA,CHRM1}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,"Membrane receptor",Oxidoreductase,"Family A G protein-coupled receptor",Hydrolase,"Peptide receptor (family A GPCR)","Small molecule receptor (family A GPCR)","Glyco
hormone receptor","Monoamine receptor","Acetylcholine receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","3.2.1.- Glycosidases","Glycoprotein hormone receptors","Acetylcholine receptors (muscarinic)"}

> <pathway_reactome>
{"Immune System",Metabolism,Disease,"DNA Repair","Signal Transduction","Cytokine Signaling in Immune system","Biological oxidations","Infectious disease","DNA Double-Strand Break Repair","Diseases of 
metabolism","Signaling by GPCR","Signaling by Interleukins","Phase I - Functionalization of compounds","Leishmania infection","Nonhomologous End-Joining (NHEJ)","Diseases of carbohydrate metabolism","
GPCR ligand binding","Interleukin-1 family signaling","Ethanol oxidation","Leishmania parasite growth and survival","Glycogen storage diseases","Class A/1 (Rhodopsin-like receptors)","Interleukin-1 si
gnaling","Anti-inflammatory response favouring Leishmania parasite infection","Glycogen storage disease type II (GAA)","Amine ligand-binding receptors","MAP3K8 (TPL2)-dependent MAPK1/3 activation","AD
ORA2B mediated anti-inflammatory cytokines production","Muscarinic acetylcholine receptors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Homovanillic acid",306-08-1,306081,"4-Hydroxy-3-methoxyphenylacetic acid","4Hydroxy3methoxyphenylacetic acid","2-(4-hydroxy-3-methoxyphenyl)acetic acid","2(4hydroxy3methoxyphenyl)acetic acid","Vanil
lacetic acid","Benzeneacetic acid, 4-hydroxy-3-methoxy-","Benzeneacetic acid, 4hydroxy3methoxy",Homovanillate,"Homovaniuic acid","Vanilacetic acid",3-Methox,3Methox,T3S0507}

> <pdid>
PD015277

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{1738}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.1996    1.4928    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9  4  1  0
  7 10  1  0
 10 11  2  3
 11 12  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24369

> <plate>
PLATE 012

> <well>
E2

> <supplier_cmpd_name>
Perillartine

> <ctcr_id>
12897

> <supplier_cmpd_id>
T2S1992

> <smiles>
CC(=C)C1CCC(=CC1)C=NO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Perillartine,DL-Perillartine,DLPerillartine,30950-27-7,30950277,138-91-0,138910,N-((4-prop-1-en-2-ylcyclohexen-1-yl)methylidene)hydroxylamine,N((4prop1en2ylcyclohexen1yl)methylidene)hydroxylamine,"1-
Cyclohexene-1-carboxaldehyde, 4-(1-methylethenyl)-, oxime","1Cyclohexene1carboxaldehyde, 4(1methylethenyl), oxime",(NE)-N-((4-prop-1-en-2-ylcyclohexen-1-yl)methylidene)hydroxylamine,(NE)N((4prop1en2yl
cyclohexen1yl)methylidene)hydroxylamine,1,T2S1992}

> <pdid>
PD063923

> <targets>
{Others,Endogenous Metabolite}

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

> <pubchem_cids>
{95313}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 10  8  0  0  0  0            999 V2000
    5.2000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  0
    2.6000   -1.5000    0.0000 N   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7992    0.0004    0.0000 N   0  0
   10.2999    0.3750    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  3  7  1  0
  1  8  1  0
  8  9  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24370

> <plate>
PLATE 012

> <well>
E3

> <supplier_cmpd_name>
L(+)-Ornithine hydrochloride

> <ctcr_id>
12925

> <supplier_cmpd_id>
T2O2701

> <smiles>
C(CC(C(=O)O)N)CN.Cl

> <pd_targets>
{FFP,HSD17B10}

> <pathway_gtopdb>
{Enzyme,Transferase,Oxidoreductase}

> <pathway_chembl>
{}

> <pathway_reactome>
{Metabolism,"Metabolism of amino acids and derivatives","Branched-chain amino acid catabolism"}

> <broad_targets>
{GPRC6A}

> <broad_moa>
{"NFkB pathway modulator"}

> <synonyms>
{"(+)ORNITHINE HYDROCHLORID",1069-31-4,1069314,"DL-Ornithine hydrochloride","DLOrnithine hydrochloride","2,5-Diaminopentanoic acid hydrochloride","2,5Diaminopentanoic acid hydrochloride","DL-Ornithine
 monohydrochloride","DLOrnithine monohydrochloride",H-DL-Orn-OH.HCl,HDLOrnOH.HCl,"Ornithine, monohydrochloride","DL-ORNITHINE HCL","DLORNITHINE HCL",MFCD00065398,"DL-Ornithine, hydrochloride","DLOrnit
hine, hydrochloride",T2O2701,T0551,"L(+)-Ornithine hydrochloride","D-Ornithine monohydrochloride"}

> <pdid>
PD007380

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{71598}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 37 39  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    1.3170    2.2180    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -3.8964    0.7545    0.0000 O   0  0
   -5.2003   -1.4932    0.0000 C   0  0
   -6.4990   -0.7410    0.0000 C   0  0
   -7.8003   -1.4887    0.0000 C   0  0
   -9.0994   -0.7388    0.0000 C   0  0
  -10.3984   -1.4887    0.0000 C   0  0
  -10.3985   -2.9887    0.0000 C   0  0
  -11.6975   -3.7387    0.0000 O   0  0
   -9.0994   -3.7388    0.0000 C   0  0
   -9.0995   -5.2388    0.0000 O   0  0
   -7.8004   -2.9888    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6016   -2.9971    0.0000 O   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -2.6109   -7.4996    0.0000 C   0  0
   -3.9099   -8.2497    0.0000 C   0  0
   -3.9099   -9.7497    0.0000 C   0  0
   -2.6109  -10.4997    0.0000 C   0  0
   -2.6110  -11.9997    0.0000 O   0  0
   -1.3119   -9.7497    0.0000 C   0  0
   -0.0128  -10.4998    0.0000 O   0  0
   -1.3118   -8.2497    0.0000 C   0  0
   -1.2999    2.2084    0.0000 C   0  0
   -1.2998    3.7084    0.0000 O   0  0
   -2.5993    1.4590    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 13  1  0
  7 21  1  0
 21  2  1  0
 21 22  1  6
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  2  0
 34 27  1  0
  4 35  1  0
 35 36  1  0
 35 37  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24371

> <plate>
PLATE 012

> <well>
E4

> <supplier_cmpd_name>
Isochlorogenic acid C

> <ctcr_id>
12401

> <supplier_cmpd_id>
T5S1530

> <smiles>
O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H]1OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O

> <pd_targets>
{POL}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"SOCHLOROGENIC ACID","Isochlorogenic acid C",57378-72-0,57378720,"4,5-Di-O-caffeoylquinic acid","4,5DiOcaffeoylquinic acid","4,5-Dicaffeoylquinic acid","4,5Dicaffeoylquinic acid",UNII-E57A0DKE0B,UNII
E57A0DKE0B,E57A0DKE0B,"3,4-DICQA","3,4DICQA","4,5-DCQA","4,5DCQA",CHEMBL177126,MFCD10566623,NSC-649410,NSC649410,"Isochlorogenic acid b",89886-30-6,89886306,4,5-dicaffeoyl,5dicaffeoyl}

> <pdid>
PD012055

> <targets>
{Antioxidant}

> <classes>
{oxidation-reduction}

> <pubchem_cids>
{6474309}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4003    1.4841    0.0000 C   0  0
  -11.6990    0.7318    0.0000 C   0  0
  -13.0007    1.4773    0.0000 C   0  0
  -14.2971    0.7228    0.0000 C   0  0
  -14.2919   -0.7772    0.0000 C   0  0
  -12.9903   -1.5227    0.0000 C   0  0
  -11.6938   -0.7682    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 15  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24372

> <plate>
PLATE 012

> <well>
E5

> <supplier_cmpd_name>
Alnustone

> <ctcr_id>
13346

> <supplier_cmpd_id>
T4S0176

> <smiles>
C1=CC=C(C=C1)CCC(=O)C=CC=CC2=CC=CC=C2

> <pd_targets>
{NA}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{Disease,"Infectious disease","Influenza Infection","Virus Assembly and Release","Assembly of Viral Components at the Budding Site","Transport of HA trimer","NA tetramer and M2 tetramer from the endop
lasmic reticulum to the Golgi Apparatus"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"1,7-diphenylhepta-4,6-dien-3-one","1,7diphenylhepta4,6dien3one","1,7-Diphenyl-4,6-heptadien-3-one","1,7Diphenyl4,6heptadien3one",BCP30035,NCI60_003566,NCI60003566,NCI60-003566,"NCI60 003566",FT-0698
261,FT0698261,"Alnusone;(4E,6E)-1,7-Diphenyl-4,6-heptadien-3-one","Alnusone;(4E,6E)1,7Diphenyl4,6heptadien3one",T4S0176,Alnustone}

> <pdid>
PD087532

> <targets>
{Others}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{342344}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 23 22  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2121    3.8625    0.0000 C   0  0
    0.7463    5.2884    0.0000 C   0  0
   -0.7537    5.2860    0.0000 C   0  0
   -1.2149    3.8587    0.0000 O   0  0
   -1.6387    6.4949    0.0000 C   0  0
   -3.1309    6.3335    0.0000 O   0  0
   -4.0175    7.5444    0.0000 P   0  0
   -5.5088    7.3831    0.0000 O   0  0
   -3.4120    8.9168    0.0000 O   0  5
   -4.9030    8.7551    0.0000 O   0  5
    1.6261    6.5033    0.0000 O   0  0
    2.6367    3.3928    0.0000 O   0  0
    7.6374    2.9583    0.0000 Na  0  3
    5.1374    2.9583    0.0000 Na  0  3
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  1  1  0
  7  8  2  0
  3  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 11 20  1  0
 10 21  1  0
M  CHG  4  18  -1  19  -1  22   1  23   1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24373

> <plate>
PLATE 012

> <well>
E6

> <supplier_cmpd_name>
5'-UMP disodium salt

> <ctcr_id>
13756

> <supplier_cmpd_id>
TMA2440

> <smiles>
C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)([O-])[O-])O)O.[Na+].[Na+]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"'UMP DISODIUM SAL","5'-Uridylic Acid Disodium Salt","5'Uridylic Acid Disodium Salt",SCHEMBL2056706,SBB012592,AKOS024275779,"Uridine 5?-monophosphate,disodium salt","Uridine 5?monophosphate,disodium 
salt",AK-54725,AK54725,ST013864,AB0011668,DB-048513,DB048513,M-5245,M5245,A821971,TMA2440,"5'-UMP disodium salt"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{6100443}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 23 24  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -9.0971    0.7319    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 C   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 C   0  0
   -5.1931   -1.5078    0.0000 O   0  0
   -5.1901   -3.0078    0.0000 C   0  0
  -10.3875   -1.5257    0.0000 O   0  0
  -10.3802   -3.0257    0.0000 C   0  0
   -7.8059    2.9863    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  6  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 13  1  0
 18 19  1  0
 19 20  1  0
 16 21  1  0
 21 22  1  0
 14 23  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24374

> <plate>
PLATE 012

> <well>
E7

> <supplier_cmpd_name>
Flavokawain A

> <ctcr_id>
12295

> <supplier_cmpd_id>
T3S0737

> <smiles>
COC1=CC=C(C=C1)C=CC(=O)C2=C(C=C(C=C2OC)OC)O

> <pd_targets>
{ABCG2}

> <pathway_gtopdb>
{Transporter,"Primary active transporter","ATP-binding cassette","ABCG subfamily"}

> <pathway_chembl>
{Transporters,"ATP-binding cassette transporter family","ABCG subfamily"}

> <pathway_reactome>
{Metabolism,"Abacavir transport and metabolism","Abacavir transmembrane transport"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MCULE-8624027603,MCULE8624027603,"6'-hydroxy-2',4,4'-trimethoxychalcone","6'hydroxy2',4,4'trimethoxychalcone",FT-0612542,FT0612542,FT-0700037,FT0700037,T3S0737,"Flavokawain A"}

> <pdid>
PD087436

> <targets>
{p38}

> <classes>
{MAPK,NF-¦ÊB}

> <pubchem_cids>
{235736}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -0.0092   -6.0025    0.0000 O   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -2.6131   -7.4988    0.0000 C   0  0
   -3.9147   -8.2443    0.0000 C   0  0
   -5.2111   -7.4898    0.0000 C   0  0
   -6.5128   -8.2353    0.0000 O   0  0
   -5.2060   -5.9898    0.0000 C   0  0
   -3.9043   -5.2443    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9  3  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 14  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24375

> <plate>
PLATE 012

> <well>
E8

> <supplier_cmpd_name>
Echinatin

> <ctcr_id>
13546

> <supplier_cmpd_id>
T3926

> <smiles>
COc2cc(O)ccc2/C=C/C(=O)c1ccc(O)cc1

> <pd_targets>
{NANH,CTSL,CTSB}

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

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

> <pathway_reactome>
{Disease,"Immune System","Infectious disease","Innate Immune System","SARS-CoV Infections","Toll-like Receptor Cascades","SARS-CoV-1 Infection","Trafficking and processing of endosomal TLR","Attachmen
t and Entry"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Echinatin,34221-41-5,34221415,"34221 41 5",3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one,3(4hydroxy2methoxyphenyl)1(4hydroxyphenyl)prop2en1one,"3 (4 hydroxy 2 methoxyphenyl) 1 (4 h
ydroxyphenyl)prop 2 en 1 one",4,4'-DIHYDROXY-,4'DIHYDROXY,T3926}

> <pdid>
PD087399

> <targets>
{"Free radical scavengers"}

> <classes>
{oxidation-reduction}

> <pubchem_cids>
{6442675}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
    6.3990    0.0003    0.0000 Cl  0  5
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 N   0  3
   -5.1961   -1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 C   0  0
   -7.7942    3.0000    0.0000 C   0  0
   -9.2200    3.4635    0.0000 O   0  0
  -10.1017    2.2499    0.0000 C   0  0
   -9.2200    1.0364    0.0000 O   0  0
   -7.7942    1.5000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3032   -3.7490    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  7  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  2  0
 22 23  1  0
 23 24  2  0
 24 12  1  0
 24 16  1  0
  8 25  2  0
 25  4  1  0
 25 26  1  0
 26 27  1  0
M  CHG  2   1  -1  10   1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24376

> <plate>
PLATE 012

> <well>
E9

> <supplier_cmpd_name>
Chelerythrine

> <ctcr_id>
551

> <supplier_cmpd_id>
T6S0052

> <smiles>
[Cl-].COc1ccc2c(c[n+](C)c3c2ccc4cc5OCOc5cc34)c1OC

> <pd_targets>
{PPARG,ACHE,RORC,FFP,CYP2C9,CYP1A2,P2RX7,CYP2C19,HIF1A,ALDH1A1,KMT2A,MEN1,CYP3A4,NFKB1,HSD17B10,MAPT,ALD,HPGD,MAOA,ATP2A1,PRKACA,PRKACB,PRKACG,PRKAR1A,PRKAR1B,PRKAR2A,PRKAR2B,TP53,BCL2L1,THRB,PRKCE,AL
OX15,LEF,TSHR,THPO,CHRM1,ALOX12,CYP2D6,PRKCA,BCHE,MAPK1,USP2,BLM,RAC1,BAD,LMNA,POLB,PMP22,GMNN,NPSR1,MTOR}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Ion channel","Epigenetic regulator","Other cytosolic protein",Transporter,"Membrane receptor","Unclassified protein","Other nuclear protein","Nuclear receptor",Hydrolas
e,Transferase,"Cytochrome P450","Ligand-gated ion channel",Oxidoreductase,Reader,"Primary active transporter","Other ion channel",Kinase,Protease,"Family A G protein-coupled receptor","Nuclear hormone
 receptor subfamily 1","Cytochrome P450 family 2","Cytochrome P450 family 1","P2X receptor",Bromodomain,"Cytochrome P450 family 3","P-type ATPase","Miscellaneous ion channel","Protein Kinase","Metallo
 protease","Peptide receptor (family A GPCR)","Small molecule receptor (family A GPCR)","Cysteine protease","Nuclear hormone receptor subfamily 1 group C","Nuclear hormone receptor subfamily 1 group F
","Cytochrome P450 family 2C","Cytochrome P450 family 1A","Cytochrome P450 family 3A","Calcium ATPase","Bcl-2 family","Nuclear hormone receptor subfamily 1 group A","AGC protein kinase group","Metallo
 protease MAE clan","Glycohormone receptor","Monoamine receptor","Cytochrome P450 family 2D","CMGC protein kinase group","Cysteine protease CA clan","Short peptide receptor (family A GPCR)","Atypical 
protein kinase group","Nuclear hormone receptor subfamily 1 group C member 3","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 2C9","Cytochrome P450 1A1","Cytochrome P450 2C19"
,"Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group A member 2","AGC protein kinase PKC family","Metallo protease M34 family","Acetylcholine receptor","Cytochrome P450 2D6","CMGC protei
n kinase MAPK family","Cysteine protease C19 family","Cysteine protease C1A family","Neuropeptide receptor","Atypical protein kinase PIKK family","AGC protein kinase PKC eta subfamily","AGC protein ki
nase PKC alpha subfamily","CMGC protein kinase ERK1","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels",Transporters,"Other protein targets","Nuclear hormone receptors","Acetylcholine turnover","Cytochrome P450","Ligand-gated ion channels","Eicosanoid turnover","Catecho
lamine turnover","P-type ATPases","Kinases (EC 2.7.x.x)","B-cell lymphoma 2 (Bcl-2) protein family","G protein-coupled receptors","Peptidases and proteinases","Chromatin modifying enzymes","1C. Peroxi
some proliferator-activated receptors","1F. Retinoic acid-related orphans","CYP2 family: drug metabolising subset","CYP1 family","P2X receptors","CYP3 family","Prostaglandin synthases","P2A P-type ATP
ases: Ca<sup>2+</sup>-ATPases","AGC: Containing PKA",PKG,"PKC families","1A. Thyroid hormone receptors",Lipoxygenases,"Glycoprotein hormone receptors","Acetylcholine receptors (muscarinic)","CMGC: Con
taining CDK",MAPK,GSK3,"CLK families","CA: Cysteine (C) Peptidases","2.1.1.43 Histone methyltransferases (HMTs)","Neuropeptide S receptor",Atypical,"Protein kinase A (PKA) family","Protein kinase C (P
KC) family","Mitogen-activated protein kinases (MAP kinases)","C19: Ubiquitin-specific protease","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Eta subfamily","Delta subfamily","ERK 
subfamily","FRAP subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,Disease,"Cellular responses to external stimuli","Immune System","Neuronal System",Hemostasis,"Cell Cycle","Metabolism of proteins","Signal Transduction",
"DNA Repair","Developmental Biology","Programmed Cell Death","RNA Polymerase II Transcription","Metabolism of lipids","Biological oxidations","Infectious disease","Cellular responses to stress","Cytok
ine Signaling in Immune system","Metabolism of amino acids and derivatives","Transmission across Chemical Synapses","Platelet homeostasis","Cell Cycle Checkpoints","Diseases of signal transduction by 
growth factor receptors and second messengers","Post-translational protein modification","Innate Immune System","Platelet activation","signaling and aggregation","Signaling by GPCR","DNA Double-Strand
 Break Repair","Nervous system development",Apoptosis,Mitotic,"Base Excision Repair","Generic Transcription Pathway","Phospholipid metabolism","Phase I - Functionalization of compounds","Leishmania in
fection","Cellular response to hypoxia","Biosynthesis of specialized proresolving mediators (SPMs)","Signaling by Interleukins","Branched-chain amino acid catabolism","Neurotransmitter receptors and p
ostsynaptic signal transmission","Platelet calcium homeostasis","G1/S DNA Damage Checkpoints","FLT3 signaling in disease",SUMOylation,"Fcgamma receptor (FCGR) dependent phagocytosis","Uptake and actio
ns of bacterial toxins","Platelet Aggregation (Plug Formation)","GPCR ligand binding","GPCR downstream signalling","Toll-like Receptor Cascades","Homology Directed Repair","Axon guidance","Intrinsic P
athway for Apoptosis","M Phase","Resolution of Abasic Sites (AP sites)","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Mitotic G1 phase and G1/S transition","Transcriptional Regulat
ion by MECP2","Glycerophospholipid biosynthesis","Transcriptional regulation by RUNX3","Cytochrome P450 - arranged by substrate type","Cell recruitment (pro-inflammatory response)","Oxygen-dependent p
roline hydroxylation of Hypoxia-inducible Factor Alpha","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","Interleukin-1 family signaling","Activation of NMDA receptors and postsynaptic events","
Amine Oxidase reactions","Reduction of cytosolic Ca++ levels","p53-Dependent G1/S DNA damage checkpoint","Signaling by FLT3 ITD and TKD mutants","SUMO E3 ligases SUMOylate target proteins","Role of ph
ospholipids in phagocytosis","Biosynthesis of DPA-derived SPMs","Uptake and function of anthrax toxins","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","G alpha (i) si
gnalling events","Toll Like Receptor 5 (TLR5) Cascade","Transcriptional Regulation by TP53","Transcriptional regulation by RUNX1","HDR through Homologous Recombination (HRR) or Single Strand Annealing
 (SSA)","Semaphorin interactions","Activation of BH3-only proteins","Mitotic Metaphase and Anaphase","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","G1/S Transition","M
ECP2 regulates transcription factors","Synthesis of PC","RUNX3 Regulates Immune Response and Cell Migration",Xenobiotics,"Purinergic signaling in leishmaniasis infection","Biosynthesis of maresins","I
nterleukin-1 signaling","Post NMDA receptor activation events","Biosynthesis of D-series resolvins","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","p53-Dependent G1 DNA Dam
age Response","STAT5 activation downstream of FLT3 ITD mutants","SUMOylation of intracellular receptors","Biosynthesis of DPAn-3 SPMs","Anti-inflammatory response favouring Leishmania parasite infecti
on","Amine ligand-binding receptors","Visual phototransduction","MyD88 cascade initiated on plasma membrane","Regulation of TP53 Activity","RUNX1 regulates genes involved in megakaryocyte differentiat
ion and platelet function","HDR through Homologous Recombination (HRR)","Sema4D in semaphorin signaling","Activation of BAD and translocation to mitochondria","Mitotic Anaphase","PCNA-Dependent Long P
atch Base Excision Repair","Activation of the pre-replicative complex","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of maresin-like SPMs","MAP3K8
 (TPL2)-dependent MAPK1/3 activation","Activation of AMPK downstream of NMDARs","Stabilization of p53","Biosynthesis of DPAn-3-derived protectins and resolvins","ADORA2B mediated anti-inflammatory cyt
okines production","Muscarinic acetylcholine receptors","Biosynthesis of DPAn-3-derived maresins","The phototransduction cascade","MAP kinase activation","Regulation of TP53 Expression and Degradation
","Homologous DNA Pairing and Strand Exchange","Sema4D mediated inhibition of cell attachment and migration","Nuclear Envelope (NE) Reassembly","Autodegradation of the E3 ubiquitin ligase COP1",Inacti
vation,"recovery and regulation of the phototransduction cascade","MAPK targets/ Nuclear events mediated by MAP kinases","Regulation of TP53 Degradation","Presynaptic phase of homologous DNA pairing a
nd strand exchange","Initiation of Nuclear Envelope (NE) Reformation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Chelerythrine hydrochloride","Chelerythrine chloride",3895-92-9,3895929,UNII-7IC98TZ0PZ,UNII7IC98TZ0PZ,"Chelerythrine (chloride)",7IC98TZ0PZ,CHEMBL258893,Chelerythrinechloride,1,2-dimethoxy-12-methy
l(1,2dimethoxy12methyl(1,3)benzodioxolo(5,6-c)phenanthridiniumchlorid,6c)phenanthridiniumchlorid,T3419,T6S0052,"EMD 220285",Chelerythrine,220285}

> <pdid>
PD038954

> <targets>
{Apoptosis,Autophagy,Bcl-2 Family,PKC}

> <classes>
{Apoptosis,Autophagy,Epigenetics,TGF-beta/Smad}

> <pubchem_cids>
{72311}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 24 29  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  3
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -3.8971    5.2500    0.0000 C   0  0
   -2.5981    6.0000    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -0.1848    6.2530    0.0000 O   0  0
   -0.7949    7.6233    0.0000 C   0  0
   -2.2867    7.4665    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.6105   -5.2165    0.0000 O   0  0
   -3.1022   -5.3733    0.0000 C   0  0
   -3.7124   -4.0030    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11  6  1  0
 11 12  2  3
 12  3  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15  9  1  0
  4 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 16  1  0
 21  1  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 18  1  0
M  CHG  1   3   1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24377

> <plate>
PLATE 012

> <well>
E10

> <supplier_cmpd_name>
Coptisine

> <ctcr_id>
13213

> <supplier_cmpd_id>
T5S0053

> <smiles>
C1C[N+]2=C(C=C3C=CC4=C(C3=C2)OCO4)C5=CC6=C(C=C51)OCO6

> <pd_targets>
{NA}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Coptisine,3486-66-6,3486666,Coptisin,"Coptisine sulfate",UNII-0GCL71VN14,UNII0GCL71VN14,bis(methylenedioxy)protoberberine,CHEBI:67862,0GCL71VN14,"Bis(1,3)benzodioxolo(5,6-a:4',5'-g)quinolizinium, 6,7
-dihydro-","Bis(1,3)benzodioxolo(5,6a:4',5'g)quinolizinium, 6,7dihydro",1198398-71-8,1198398718,C19H14NO4,7,8,13,13a-Tetradehydro-,13aTetradehydro,T5S0053,T4S0051}

> <pdid>
PD087526

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{72322}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    6.3990    1.1250    0.0000 Cl  0  5
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 C   0  0
   -6.4922    5.2508    0.0000 O   0  0
   -5.1921    5.9990    0.0000 C   0  0
   -7.7943    2.9999    0.0000 C   0  0
   -9.0956    3.7477    0.0000 O   0  0
  -10.3935    2.9958    0.0000 C   0  0
   -7.7943    1.4999    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 N   0  3
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3032   -3.7490    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 19 10  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22  9  1  0
 22 23  2  0
 23 24  1  0
 24  7  1  0
 24 25  2  0
 25  4  1  0
 25 26  1  0
 26 27  1  0
M  CHG  2   1  -1  22   1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24378

> <plate>
PLATE 012

> <well>
E11

> <supplier_cmpd_name>
Palmatine

> <ctcr_id>
5258

> <supplier_cmpd_id>
T5S0802

> <smiles>
[Cl-].COc1ccc2cc3c4cc(OC)c(OC)cc4CC[n+]3cc2c1OC

> <pd_targets>
{CYP3A4,ACHE,HIF1A,ALD,CYP2D6,NA,LMNA,MAPT,MAPK1,KDM4E,RAD52,AMPC}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Other nuclear protein","Other cytosolic protein","Epigenetic regulator","Cytochrome P450",Hydrolase,Kinase,Eraser,"Cytochrome P450 family 3","Cytochrome P450 family 2",
"Protein Kinase","Lysine demethylase","Cytochrome P450 family 3A","Cytochrome P450 family 2D","CMGC protein kinase group","Jumonji domain-containing","Cytochrome P450 3A4","Cytochrome P450 2D6","CMGC 
protein kinase MAPK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","Acetylcholine turnover","Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","CYP3 family","CYP2 family: drug metabolising subset","CMGC: Containing CDK",MAPK,GSK3,"CLK fam
ilies","1.14.11.- Histone demethylases","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Cellular responses to external stimuli","Cell Cycle","Neuronal System","Immune System","DNA Repair","Metabolism of lipids","Cellular responses to stress","Biological oxidations",Mitotic,"
Transmission across Chemical Synapses","Innate Immune System","DNA Double-Strand Break Repair","Biosynthesis of specialized proresolving mediators (SPMs)","Phospholipid metabolism","Cellular response 
to hypoxia","Phase I - Functionalization of compounds","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Toll-like Receptor Cascades","Homology Directed Repair","Biosynthesi
s of DHA-derived SPMs","Glycerophospholipid biosynthesis","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase a
nd Anaphase","Activation of NMDA receptors and postsynaptic events","Toll Like Receptor 5 (TLR5) Cascade","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Biosynthesis of
 maresins","Synthesis of PC",Xenobiotics,"Mitotic Anaphase","Post NMDA receptor activation events","MyD88 cascade initiated on plasma membrane","HDR through Single Strand Annealing (SSA)","Biosynthesi
s of maresin-like SPMs","CYP2E1 reactions","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","MAP kinase activation","Initiation of Nuclear Envelope (NE) Reformation","MAPK 
targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CYP3A4}

> <broad_moa>
{"dopamine synthesis inhibitor"}

> <synonyms>
{"Palmatine chloride",10605-02-4,10605024,"Palmatine hydrochloride","Palmatine (chloride)",UNII-ZJ6W8881Z8,UNIIZJ6W8881Z8,ZJ6W8881Z8,NSC209407,"Dibenzo(a,g)quinolizinium, 5,6-dihydro-2,3,9,10-tetramet
hoxy-, chloride","Dibenzo(a,g)quinolizinium, 5,6dihydro2,3,9,10tetramethoxy, chloride",CHEMBL274189,Fibrauretin,SR-01000841226,SR01000841226,Pr,T5S0802,T2718,1500872,Palmatine,"PALMATINE CHLORIDE"}

> <pdid>
PD062349

> <targets>
{}

> <classes>
{antimalarial,"uterine contractant",antibacterial}

> <pubchem_cids>
{73442}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 43 48  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -7.7942   -1.5000    0.0000 C   0  0
   -7.7942   -3.0000    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 C   0  0
   -6.4952   -5.2500    0.0000 C   0  0
   -7.7942   -6.0000    0.0000 C   0  0
   -9.0932   -5.2501    0.0000 C   0  0
   -9.0933   -3.7501    0.0000 C   0  0
   -9.0579   -2.2505    0.0000 C   0  0
  -10.3743   -4.5304    0.0000 C   0  0
  -10.3915   -6.0031    0.0000 O   0  0
  -10.3893   -7.5040    0.0000 C   0  0
  -11.6857   -8.2586    0.0000 C   0  0
  -11.6805   -9.7586    0.0000 C   0  0
  -10.3789  -10.5040    0.0000 C   0  0
   -9.0825   -9.7496    0.0000 C   0  0
   -9.0877   -8.2496    0.0000 O   0  0
  -10.3737  -12.0040    0.0000 O   0  0
  -12.9770  -10.5131    0.0000 O   0  0
  -12.9874   -7.5131    0.0000 O   0  0
   -5.1961   -4.5000    0.0000 C   0  0
   -5.1962   -0.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.3164   -2.2191    0.0000 C   0  0
    1.3163   -2.2193    0.0000 O   0  0
   -4.7631   -0.2500    0.0000 C   0  0
   -1.2990    2.2508    0.0000 C   0  0
   -0.0005    3.0016    0.0000 O   0  0
   -2.5983    3.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 21 22  1  0
 21 23  1  0
 20 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 25  1  0
 28 31  1  0
 27 32  1  0
 26 33  1  0
 17 34  1  0
 13 35  1  0
  9 36  1  0
 36  5  1  0
 36 37  1  0
 37  2  1  0
 37 38  1  0
 37 39  1  0
  8 40  1  0
  5 41  1  0
 41 42  2  0
 41 43  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24379

> <plate>
PLATE 012

> <well>
F2

> <supplier_cmpd_name>
Ziyuglycoside II

> <ctcr_id>
12402

> <supplier_cmpd_id>
T6S2038

> <smiles>
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)O)O)C)C)C2C1(C)O)C)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{35286-59-0,35286590,SCHEMBL22747739,T6S2038,"Ziyuglycoside II"}

> <pdid>
PD088118

> <targets>
{Antioxidant}

> <classes>
{oxidation-reduction,Immunology/Inflammation}

> <pubchem_cids>
{12447835}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 11 10  0  0  0  0            999 V2000
    6.5000    2.2500    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000   -1.5000    0.0000 O   0  0
    7.7992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  5  8  1  0
  4  9  1  0
  3 10  1  0
  2 11  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24380

> <plate>
PLATE 012

> <well>
F3

> <supplier_cmpd_name>
D-(+)-Fucose

> <ctcr_id>
12119

> <supplier_cmpd_id>
T2O2707

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

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{()FUCOS,6-Deoxyhexose,6Deoxyhexose,"2,3,4,5-tetrahydroxyhexanal","2,3,4,5tetrahydroxyhexanal",NSC2056,3615-41-6,3615416,6-DEOXY-D-ALLOSE,6DEOXYDALLOSE,Isodulcitol,Locaose,L-mannomethylose,Lmannomethy
lose,6-Deoxymannose,6Deoxymannose,6-Deoxy-L-altrose,6DeoxyLaltrose,75247-25-5,75247255,"D-Galactose, 6-deoxy-","DGalactose, 6deoxy","L-Mannopyranose, 6-deoxy-","LMannopyranose, 6deoxy",laevo-rhamnose,
laevorhamnose,6-Deoxygalactos,6Deoxygalactos,TJO2691,T2O2707,L-(-)-Fucose,D-(+)-Fucose}

> <pdid>
PD018371

> <targets>
{"Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{220001}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -3.0008    0.0000 C   0  0
   -1.3002   -3.7529    0.0000 C   0  0
   -1.3026   -5.2529    0.0000 C   0  0
   -2.6028   -6.0009    0.0000 C   0  0
   -3.9007   -5.2488    0.0000 C   0  0
   -3.8983   -3.7488    0.0000 O   0  0
   -5.2032   -5.9945    0.0000 C   0  0
   -6.4999   -5.2406    0.0000 O   0  0
   -2.6052   -7.5009    0.0000 O   0  0
   -0.0047   -6.0050    0.0000 O   0  0
    0.0000   -3.0050    0.0000 O   0  0
    6.4924   -3.7566    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13  7  1  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 11  1  0
 17 18  1  0
 15 19  1  0
 14 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 24 26  1  0
 26 27  1  0
 23 28  1  0
 22 29  1  0
 21 30  1  0
  3 31  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24381

> <plate>
PLATE 012

> <well>
F4

> <supplier_cmpd_name>
Vitexin

> <ctcr_id>
12403

> <supplier_cmpd_id>
T6S1369

> <smiles>
C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)O)O)O)O

> <pd_targets>
{NA,AKR1B1,L3MBTL1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Hydrolase,Oxidoreductase,Reader,"Methyl-lysine/arginine binding protein","MBT domain"}

> <pathway_chembl>
{Enzymes,"1.-.-.- Oxidoreductases"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Metabolism of lipids","RNA Polymerase II Transcription","Metabolism of steroids","Generic Transcription Pathway","Metabolism of steroid hormones","Transc
riptional Regulation by TP53","Pregnenolone biosynthesis","Regulation of TP53 Activity","Regulation of TP53 Activity through Methylation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Flavone, 8-D-glucosyl-4',5,7-trihydroxy-","Flavone, 8Dglucosyl4',5,7trihydroxy",SCHEMBL2741236,HMS3371O05,BCP32645,8-C-.beta.-D-Glucopyranosylapigenin,8C.beta.DGlucopyranosylapigenin,STL453121,AK168
174,DB-049009,DB049009,FT-0603644,FT0603644,T6S1369,Vitexin}

> <pdid>
PD019025

> <targets>
{Antioxidant}

> <classes>
{oxidation-reduction}

> <pubchem_cids>
{5378180}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    2.1621   -7.4180    0.0000 C   0  0
    1.2830   -6.2026    0.0000 C   0  0
    1.8954   -4.8324    0.0000 C   0  0
    1.0157   -3.6164    0.0000 C   0  0
    1.6281   -2.2462    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10  6  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24382

> <plate>
PLATE 012

> <well>
F5

> <supplier_cmpd_name>
2-Pentylfuran

> <ctcr_id>
13757

> <supplier_cmpd_id>
TCS0324

> <smiles>
CCCCCC1=CC=CO1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{PENTYLFURA,2-PENTYLFURAN,2PENTYLFURAN,3777-69-3,3777693,2-Amylfuran,2Amylfuran,2-n-Pentylfuran,2nPentylfuran,"Furan, 2-pentyl-","Furan, 2pentyl","Furan, pentyl-","Furan, pentyl",PENTYLFURAN,2-n-Amylf
uran,2nAmylfuran,UNII-6I0QAJ1JZQ,UNII6I0QAJ1JZQ,"2-pentyl furan","2pentyl furan",MFCD00036497,6I0QAJ1JZQ,CHEBI:89197,"2-Pentylfuran (natural)","2Pentylfuran (natural)","FEMA No. 3317","EINECS 223-234-
","EINECS 223234",TCS0324,2-Pentylfuran}

> <pdid>
PD144438

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{19602}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 56 60  0  0  0  0            999 V2000
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 O   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
    0.0030   -2.9951    0.0000 O   0  0
    0.0134   -5.9950    0.0000 O   0  0
   -2.5826   -7.5048    0.0000 O   0  0
   -3.8808   -8.2579    0.0000 C   0  0
   -3.8809   -9.7579    0.0000 C   0  0
   -5.1799  -10.5079    0.0000 O   0  0
   -6.4790   -9.7579    0.0000 C   0  0
   -6.4790   -8.2579    0.0000 C   0  0
   -5.1799   -7.5079    0.0000 C   0  0
   -5.1800   -6.0079    0.0000 O   0  0
   -7.7780   -7.5079    0.0000 O   0  0
   -7.7772  -10.5110    0.0000 O   0  0
   -7.7750  -12.0118    0.0000 C   0  0
   -9.0715  -12.7664    0.0000 C   0  0
   -9.0663  -14.2664    0.0000 O   0  0
   -7.7646  -15.0119    0.0000 C   0  0
   -6.4682  -14.2574    0.0000 C   0  0
   -6.4734  -12.7574    0.0000 C   0  0
   -5.1769  -12.0030    0.0000 O   0  0
   -5.1666  -15.0029    0.0000 O   0  0
   -7.7625  -16.5128    0.0000 O   0  0
   -9.0608  -17.2658    0.0000 C   0  0
   -9.0608  -18.7658    0.0000 C   0  0
  -10.3599  -19.5159    0.0000 O   0  0
  -11.6589  -18.7659    0.0000 C   0  0
  -11.6589  -17.2659    0.0000 C   0  0
  -10.3599  -16.5158    0.0000 C   0  0
  -10.3599  -15.0158    0.0000 O   0  0
  -12.9580  -16.5159    0.0000 O   0  0
  -12.9579  -19.5159    0.0000 O   0  0
   -7.7626  -19.5190    0.0000 C   0  0
   -7.7648  -21.0190    0.0000 O   0  0
  -10.3754  -12.0232    0.0000 C   0  0
  -11.6707  -12.7796    0.0000 O   0  0
   -2.5827  -10.5111    0.0000 C   0  0
   -2.5849  -12.0111    0.0000 O   0  0
   -5.1954   -3.0153    0.0000 C   0  0
   -6.4908   -3.7717    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
    2.5951   -3.0031    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 14 15  1  0
 13 16  1  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 23 24  1  0
 22 25  1  0
 21 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 27  1  0
 32 33  1  0
 31 34  1  0
 30 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 36  1  0
 41 42  1  0
 40 43  1  0
 39 44  1  0
 37 45  1  0
 45 46  1  0
 28 47  1  0
 47 48  1  0
 19 49  1  0
 49 50  1  0
 10 51  1  0
 51 52  1  0
  5 53  1  0
  4 54  1  0
  3 55  1  0
  1 56  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24383

> <plate>
PLATE 012

> <well>
F6

> <supplier_cmpd_name>
Maltopentaose

> <ctcr_id>
13758

> <supplier_cmpd_id>
TJP2891

> <smiles>
C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)O)CO)CO)CO)CO)O)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{Maltopentose,"Pentasaccharides (Hex-Hex-Hex-Hex-Hex)","Pentasaccharides (HexHexHexHexHex)",(Hex)5,MCULE-2454563676,MCULE2454563676,TJP2891,Maltopentaose}

> <pdid>
PD158816

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{3710145}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 43 47  0  0  0  0            999 V2000
    2.5975    1.4911    0.0000 C   0  0
    3.8965    0.7410    0.0000 C   0  0
    5.1956    1.4910    0.0000 C   0  0
    6.4946    0.7409    0.0000 C   0  0
    6.4945   -0.7591    0.0000 C   0  0
    5.1955   -1.5091    0.0000 C   0  0
    3.8964   -0.7590    0.0000 O   0  0
    5.1924   -3.0099    0.0000 O   0  0
    3.8915   -3.7585    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    1.2935   -3.7495    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -5.1993   -3.0005    0.0000 C   0  0
   -6.4995   -3.7484    0.0000 C   0  0
   -7.7973   -2.9963    0.0000 C   0  0
   -7.7950   -1.4963    0.0000 C   0  0
   -6.4947   -0.7484    0.0000 C   0  0
   -9.0998   -3.7420    0.0000 O   0  0
  -10.3966   -2.9881    0.0000 C   0  0
   -6.5019   -5.2484    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
   -0.0156   -5.9927    0.0000 C   0  0
   -1.3109   -5.2364    0.0000 O   0  0
    2.5795   -7.5040    0.0000 O   0  0
    5.1828   -6.0130    0.0000 O   0  0
    7.7935   -1.5091    0.0000 O   0  0
    7.7936    1.4909    0.0000 O   0  0
    5.1956    2.9910    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 16  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 19  1  0
 25 26  2  0
 23 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  2  3
 30 31  1  0
 31 32  2  3
 32 27  1  0
 30 33  1  0
 33 34  1  0
 29 35  1  0
 18 36  1  0
 12 37  1  0
 37 38  1  0
 11 39  1  0
 10 40  1  0
  5 41  1  0
  4 42  1  0
  3 43  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24384

> <plate>
PLATE 012

> <well>
F7

> <supplier_cmpd_name>
Neodiosmin

> <ctcr_id>
12410

> <supplier_cmpd_id>
T2P2898

> <smiles>
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)OC)O)O)CO)O)O)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Neodiosmin,38665-01-9,38665019,"Diosmetin 7-neohesperidoside","Diosmetin 7neohesperidoside",BCP07307,Diosmetin-7-neohesperidoside;Diosmetin-7-O-neohesperidoside,Diosmetin7neohesperidoside;Diosmetin7O
neohesperidoside,T2P2898}

> <pdid>
PD087839

> <targets>
{Antioxidant}

> <classes>
{oxidation-reduction}

> <pubchem_cids>
{14310763}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -5.1968    1.5003    0.0000 C   0  0
   -5.1993    3.0004    0.0000 C   0  0
   -6.4995    3.7483    0.0000 C   0  0
   -7.7974    2.9963    0.0000 C   0  0
   -7.7950    1.4963    0.0000 C   0  0
   -6.4948    0.7483    0.0000 O   0  0
   -9.0920    0.7411    0.0000 C   0  0
   -9.0875   -0.7589    0.0000 O   0  0
   -9.0976    3.7442    0.0000 O   0  0
   -6.5019    5.2483    0.0000 O   0  0
   -3.9015    3.7525    0.0000 O   0  0
   -2.5981    3.0000    0.0000 O   0  0
    6.4924   -3.7566    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 11  1  0
 16 17  1  0
 17  7  1  0
 14 18  1  0
 13 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 23 25  1  0
 25 26  1  0
 22 27  1  0
 21 28  1  0
 20 29  1  0
 12 30  1  0
  3 31  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24385

> <plate>
PLATE 012

> <well>
F8

> <supplier_cmpd_name>
Isovitexin

> <ctcr_id>
13497

> <supplier_cmpd_id>
T6S1371

> <smiles>
C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O)C4C(C(C(C(O4)CO)O)O)O)O)O

> <pd_targets>
{KDM4E,NTSR1,RECQL,L3MBTL1,GAA,ALDH1A1,TGR,KMT2A,MEN1,POLB,APEX1}

> <pathway_gtopdb>
{"Epigenetic regulator","Membrane receptor",Enzyme,Eraser,"Family A G protein-coupled receptor",Reader,Hydrolase,Oxidoreductase,"Lysine demethylase","Peptide receptor (family A GPCR)","Methyl-lysine/a
rginine binding protein",Bromodomain,"Jumonji domain-containing","Short peptide receptor (family A GPCR)","MBT domain","Neurotensin receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","G protein-coupled receptors","3.2.1.- Glycosidases","1.14.11.- Histone demethylases","Neurotensin receptors"}

> <pathway_reactome>
{"Signal Transduction","Gene expression (Transcription)",Disease,Metabolism,"DNA Repair","Signaling by GPCR","RNA Polymerase II Transcription","Diseases of metabolism","Biological oxidations","Base Ex
cision Repair","GPCR ligand binding","Generic Transcription Pathway","Diseases of carbohydrate metabolism","Phase I - Functionalization of compounds","Resolution of Abasic Sites (AP sites)","Class A/1
 (Rhodopsin-like receptors)","Transcriptional Regulation by TP53","Glycogen storage diseases","Ethanol oxidation","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Peptid
e ligand-binding receptors","Regulation of TP53 Activity","Glycogen storage disease type II (GAA)","PCNA-Dependent Long Patch Base Excision Repair","Regulation of TP53 Activity through Methylation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Saponaretin;Homovitexin,MLS000877022,SMR000440604,Isovitexin(4),MEGxp0_000100,MEGxp0000100,MEGxp0-000100,"MEGxp0 000100",CHEMBL1601394,SCHEMBL20870220,ACon1_000206,ACon1000206,ACon1-000206,"ACon1 000
206",BDBM60722,cid_4475102,cid4475102,cid-4475102,"cid 4475102",CHEBI:139454,HMS2270H05,MCULE-5243159100,MCULE5243159100,NCGC00180782-01,NCGC0018078201,LS-14857,LS14857,FT-0645081,FT0645081,FT-0686646
,FT0686646,SR-0100075894,SR0100075894,T6S1371,Isovitexin}

> <pdid>
PD086928

> <targets>
{¦Á-glucosidase}

> <classes>
{Metabolism}

> <pubchem_cids>
{4475102}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 34 38  0  0  0  0            999 V2000
    0.6808    3.6066    0.0000 C   0  0
   -0.8149    3.7198    0.0000 C   0  0
   -0.3165    2.3828    0.0000 C   0  0
   -1.2541    1.3094    0.0000 C   0  0
   -2.6490    1.5754    0.0000 C   0  0
   -3.1296    2.8988    0.0000 C   0  0
   -2.2098    3.9858    0.0000 C   0  0
   -2.4163    5.3587    0.0000 C   0  0
   -1.1176    5.9764    0.0000 C   0  0
   -0.8450    7.4515    0.0000 O   0  0
   -0.1336    4.9439    0.0000 O   0  0
   -0.8888    5.3121    0.0000 C   0  0
   -0.1294    6.6066    0.0000 O   0  0
    1.3714    6.5972    0.0000 C   0  0
    2.1128    5.2932    0.0000 O   0  0
    2.1308    7.8917    0.0000 C   0  0
    1.3926    9.1975    0.0000 C   0  0
    2.1542   10.4897    0.0000 C   0  0
    3.6541   10.4763    0.0000 C   0  0
    4.3925    9.1705    0.0000 C   0  0
    3.6308    7.8783    0.0000 C   0  0
   -1.7957    2.5426    0.0000 O   0  0
   -2.8393    1.4640    0.0000 C   0  0
   -2.4284    0.0212    0.0000 C   0  0
   -3.4723   -1.0559    0.0000 C   0  0
   -4.9271   -0.6905    0.0000 C   0  0
   -5.3380    0.7521    0.0000 C   0  0
   -4.2941    1.8293    0.0000 O   0  0
   -6.7929    1.1207    0.0000 C   0  0
   -7.2018    2.5639    0.0000 O   0  0
   -5.9710   -1.7677    0.0000 O   0  0
   -3.0614   -2.4986    0.0000 O   0  0
   -1.4586   -0.2224    0.0000 O   0  0
   -0.9280    0.3641    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  0
  8  5  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11  2  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 16  1  0
  7 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
 27 29  1  0
 29 30  1  0
 26 31  1  0
 25 32  1  0
 24 33  1  0
  4 34  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24386

> <plate>
PLATE 012

> <well>
F9

> <supplier_cmpd_name>
Albiflorin

> <ctcr_id>
13234

> <supplier_cmpd_id>
T6S1653

> <smiles>
CC12CC(C3CC1(C3(C(=O)O2)COC(=O)C4=CC=CC=C4)OC5C(C(C(C(O5)CO)O)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Albiflorin,39011-90-0,39011900,DB-050344,DB050344,T6S1653}

> <pdid>
PD012061

> <targets>
{Others}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{15558589}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 23 22  0  0  0  0            999 V2000
   -1.3067   -3.7399    0.0000 C   0  0
   -0.0048   -2.9949    0.0000 C   0  0
    1.2925   -3.7494    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    3.8912   -5.2578    0.0000 O   0  0
    5.1894   -6.0109    0.0000 S   0  0
    5.1873   -7.5109    0.0000 O   0  0
    6.4873   -6.7630    0.0000 O   0  0
    6.4897   -5.2632    0.0000 O   0  5
    2.5973   -1.5031    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0031    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
    8.9904   -2.2555    0.0000 K   0  3
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 16 18  1  0
 18 19  1  0
 15 20  1  0
 14 21  1  0
 13 22  1  0
M  CHG  2  10  -1  23   1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24387

> <plate>
PLATE 012

> <well>
F10

> <supplier_cmpd_name>
Sinigrin

> <ctcr_id>
13759

> <supplier_cmpd_id>
T2S0712

> <smiles>
C=CCC(=NOS(=O)(=O)[O-])SC1C(C(C(C(O1)CO)O)O)O.[K+]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Sinigrin,3952-98-5,3952985,DB-049429,DB049429,T2S0712}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{44135691}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 29 33  0  0  1  0            999 V2000
    2.6018   -5.9994    0.0000 C   0  0
    3.9008   -5.2492    0.0000 O   0  0
    3.9014   -3.7484    0.0000 C   0  0
    2.6012   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.8967   -0.7484    0.0000 C   0  0
    5.1969   -1.4963    0.0000 C   0  0
    6.4939   -0.7411    0.0000 O   0  0
    6.4894    0.7589    0.0000 C   0  0
    5.1993   -2.9963    0.0000 C   0  0
    6.4995   -3.7442    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.3114    2.9665    0.0000 C   0  0
    1.8032    3.1233    0.0000 O   0  0
    2.4133    1.7530    0.0000 C   0  0
    3.8805    1.4410    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.7124   -4.0030    0.0000 O   0  0
   -3.1022   -5.3733    0.0000 C   0  0
   -1.6105   -5.2165    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10  3  1  0
 10 11  1  0
 12  5  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
 17 18  2  0
 14 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  2  0
 27 28  1  0
 28 29  2  0
 29 12  1  0
 29 21  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24388

> <plate>
PLATE 012

> <well>
F11

> <supplier_cmpd_name>
4'-Demethylpodophyllotoxin

> <ctcr_id>
2409

> <supplier_cmpd_id>
T2S0029

> <smiles>
COc1cc(cc(OC)c1O)[C@H]2C3C(COC3=O)[C@H](O)c4cc5OCOc5cc24

> <pd_targets>
{CYP3A4}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450","Cytochrome P450 family 3","Cytochrome P450 family 3A","Cytochrome P450 3A4"}

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

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

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{'DEMETHYLEPIPODOPHYLLOTOXI,NCGC00161927-01,NCGC0016192701,Spectrum2_000445,Spectrum2000445,Spectrum2-000445,"Spectrum2 000445",Spectrum3_001965,Spectrum3001965,Spectrum3-001965,"Spectrum3 001965",BSP
Bio_003565,BSPBio003565,BSPBio-003565,"BSPBio 003565",SPECTRUM1505328,SPBio_000490,SPBio000490,SPBio-000490,"SPBio 000490",CHEMBL1723729,SCHEMBL14478772,KBio3_002912,KBio3002912,KBio3-002912,"KBio3 00
2912",CCG-39962,CCG39962,NCGC00161927-02,NCGC0016192702,NCGC00161927-03,NCGC0016192703,BRD-A34380114-001-02-2,BRDA34380114001022,BRD-A34380114-001-03-0,BRDA34380114001030,T2S0029,T2937,1505328,4'-Deme
thylpodophyllotoxin,4'-Demethylepipodophyllotoxin,4'-DEMETHYLEPIPODOPHYLLOTOXIN}

> <pdid>
PD000934

> <targets>
{}

> <classes>
{antineoplastic}

> <pubchem_cids>
{6710769}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    7.7996   -1.4883    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -2.5981    3.0000    0.0000 O   0  0
    6.4964    0.7591    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 10  1  0
 15 16  1  0
 16  6  1  0
 16 17  2  0
 14 18  1  0
 11 19  1  0
  2 20  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24389

> <plate>
PLATE 012

> <well>
G2

> <supplier_cmpd_name>
Deoxyshikonin

> <ctcr_id>
13034

> <supplier_cmpd_id>
T5S2347

> <smiles>
CC(=CCCC1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Deoxyshikonin,43043-74-9,43043749,"Arnebin 7","5,8-dihydroxy-2-(4-methylpent-3-enyl)naphthalene-1,4-dione","5,8dihydroxy2(4methylpent3enyl)naphthalene1,4dione","1,4-Naphthalenedione, 5,8-dihydroxy-2-
(4-methyl-3-pentenyl)-","1,4Naphthalenedione, 5,8dihydroxy2(4methyl3pentenyl)","NSC 179184",ARNEBIN-7,ARNEBIN7,SCHEMBL2873443,DTXSID80195660,BCP34278,HY-N2187,HYN2187,ZINC17300,T5S2347}

> <pdid>
PD087608

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{98914}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -5.1993   -3.0005    0.0000 C   0  0
   -6.4995   -3.7484    0.0000 C   0  0
   -7.7973   -2.9963    0.0000 C   0  0
   -7.7950   -1.4963    0.0000 C   0  0
   -6.4947   -0.7484    0.0000 C   0  0
   -9.0976   -3.7443    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12  6  1  0
 12 13  2  0
 10 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 14  1  0
 17 20  1  0
  5 21  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24390

> <plate>
PLATE 012

> <well>
G3

> <supplier_cmpd_name>
Genkwanin

> <ctcr_id>
13258

> <supplier_cmpd_id>
T6S0095

> <smiles>
COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O

> <pd_targets>
{IP6K2,LCK}

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

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Non-receptor tyrosine kinases (nRTKs)","Src family"}

> <pathway_reactome>
{"Immune System",Disease,"Cytokine Signaling in Immune system","Infectious disease","Interferon Signaling","HIV Infection","Interferon alpha/beta signaling","Host Interactions of HIV factors","The rol
e of Nef in HIV-1 replication and disease pathogenesis","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Nef Mediated CD4 Down-regulation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Genkwanin,437-64-9,437649,"4',5-Dihydroxy-7-methoxyflavone","4',5Dihydroxy7methoxyflavone",Gengkwanin,Puddumetin,"Apigenin 7-methyl ether","Apigenin 7methyl ether","5,4'-Dihydroxy-7-methoxyflavone","
5,4'Dihydroxy7methoxyflavone",7-O-Methylapigenin,7OMethylapigenin,7-Methylapigenin,7Methylapigenin,Gonkwanin,UNII-5K3I5D6B2B,UNII5K3I5D6B2B,5-Hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-chrom,5Hydroxy2(4
hydroxyphenyl)7methoxy4Hchrom,T6S0095}

> <pdid>
PD086891

> <targets>
{Others}

> <classes>
{"miR-11/MKP-1/MAPK pathway"}

> <pubchem_cids>
{5281617}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 33 37  0  0  0  0            999 V2000
    2.2166    3.7363    0.0000 C   0  0
    3.2073    2.6100    0.0000 C   0  0
    4.6780    2.9052    0.0000 C   0  0
    2.7272    1.1906    0.0000 C   0  0
    3.6011   -0.0286    0.0000 C   0  0
    2.7117   -1.2364    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -3.8972    5.2500    0.0000 C   0  0
   -5.1962    6.0000    0.0000 C   0  0
   -6.4952    5.2500    0.0000 C   0  0
   -7.7943    5.9999    0.0000 O   0  0
   -6.4952    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    0.0000    0.0000 C   0  0
   -1.2991    2.2500    0.0000 C   0  0
   -6.4598    2.2504    0.0000 C   0  0
   -7.7763    4.5302    0.0000 C   0  0
   -2.5981    4.5000    0.0000 C   0  0
    1.3959   -2.2452    0.0000 C   0  0
    2.7397   -2.9117    0.0000 O   0  0
    0.1470   -3.0761    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 13  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 12  1  0
 22 23  1  0
 23  9  1  0
 23 24  1  0
 24 25  1  0
 25  7  1  0
 23 26  1  0
 22 27  1  0
 18 28  1  0
 18 29  1  0
 13 30  1  0
  7 31  1  0
 31 32  2  0
 31 33  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24391

> <plate>
PLATE 012

> <well>
G4

> <supplier_cmpd_name>
Betulonic acid

> <ctcr_id>
12966

> <supplier_cmpd_id>
T5S0018

> <smiles>
CC(=C)C1CCC2(C1C3CCC4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)C(=O)O

> <pd_targets>
{LMNA,SKA,GPBAR1}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,"Membrane receptor",Kinase,Protease,"Family A G protein-coupled receptor","Cysteine protease","Small molecule receptor (family A GPCR)","Cysteine protease CA clan","Lip
id-like ligand receptor (family A GPCR)","Cysteine protease C1A family","Steroid-like ligand receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Bile acid receptor"}

> <pathway_reactome>
{"Cell Cycle",Disease,Mitotic,"Infectious disease","M Phase","Leishmania infection","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","Mitotic Anaphase","Anti-inflammatory res
ponse favouring Leishmania parasite infection","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"3-Oxolup-20(29)-en-28-oic acid","3Oxolup20(29)en28oic acid",DTXSID80963280,BCP18477,NSC152534,ACN-035804,ACN035804,NSC-152534,LS-15289,LS15289,"3-Oxolup-20(29)-en-28-oic acid pound>>Liquidambaric ac
id","3Oxolup20(29)en28oic acid pound>>Liquidambaric acid",T5S0018,"Betulonic acid"}

> <pdid>
PD063625

> <targets>
{Others,HSV,Parasite}

> <classes>
{Others,Anti-infection}

> <pubchem_cids>
{289985}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.1996    1.4928    0.0000 O   0  0
   -3.8964   -0.7545    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  6  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  3 12  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24392

> <plate>
PLATE 012

> <well>
G5

> <supplier_cmpd_name>
Homogentisic acid

> <ctcr_id>
12412

> <supplier_cmpd_id>
TCS2070

> <smiles>
C1=CC(=C(C=C1O)CC(=O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Homogentisic acid","2,5-Dihydroxyphenylacetic acid","2,5Dihydroxyphenylacetic acid",451-13-8,451138,"Homogentisate acid","Homogentisinic acid",Alcapton,homogentisate,"2-(2,5-dihydroxyphenyl)acetic a
cid","2(2,5dihydroxyphenyl)acetic acid","(2,5-Dihydroxyphenyl)acetic acid","(2,5Dihydroxyphenyl)acetic acid","Benzeneacetic acid",2,5-dihydroxy-,5dihydroxy,TCS2070}

> <pdid>
PD004502

> <targets>
{Antioxidant}

> <classes>
{oxidation-reduction}

> <pubchem_cids>
{780}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 13 13  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8912   -5.2570    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
  4 13  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24393

> <plate>
PLATE 012

> <well>
G6

> <supplier_cmpd_name>
Coniferyl aldehyde

> <ctcr_id>
12413

> <supplier_cmpd_id>
T2S1907

> <smiles>
COC1=C(C=CC(=C1)C=CC=O)O

> <pd_targets>
{XDH}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"1.-.-.- Oxidoreductases"}

> <pathway_reactome>
{Metabolism,"Metabolism of nucleotides","Nucleobase catabolism","Purine catabolism"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Ferulaldehyde,trans-Ferulaldehyde,transFerulaldehyde,"2-Propenal, 3-(4-hydroxy-3-methoxyphenyl)-","2Propenal, 3(4hydroxy3methoxyphenyl)","E-Coniferyl aldehyde; trans-Coniferaldehyde; trans-Coniferyl 
aldehyde","EConiferyl aldehyde; transConiferaldehyde; transConiferyl aldehyde",3-(4-Hydroxy-3-methoxyphenyl)-2-propenal,3(4Hydroxy3methoxyphenyl)2propenal,ACMC-1AD1V,ACMC1AD1V,SCHEMBL2506066,DTXSID807
5047,AK,T2S1907,"Coniferyl aldehyde"}

> <pdid>
PD087187

> <targets>
{Antioxidant}

> <classes>
{oxidation-reduction}

> <pubchem_cids>
{9984}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 20 19  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   20.7998    0.0000    0.0000 C   0  0
   22.0998    0.7500    0.0000 C   0  0
   23.3991    0.0004    0.0000 O   0  0
   22.0998    2.2500    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24394

> <plate>
PLATE 012

> <well>
G7

> <supplier_cmpd_name>
Linolenic acid

> <ctcr_id>
13270

> <supplier_cmpd_id>
T3P2904

> <smiles>
CCC=CCC=CCC=CCCCCCCCC(=O)O

> <pd_targets>
{PTGS1,PPARA,PPARD,RXRA,F3,PPARG,ALDH1A1,KMT2A,FFP,OXER1,PTGS2,CYP19A1,F7,FADS1,ACSL4,FFAR1,SLC8A1,TRPV1,TDP1,FFAR4,HSD17B10,MAPT,HPGD,CYP3A4,KDM4E,ATG4B,TGR,MEN1,NR1I2,LMNA,L3MBTL1,AMPC,BLM,RECQL,PLA
2G1B,ALOX15,NR1H4,ELOVL2,ELOVL5}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Membrane receptor","Epigenetic regulator",Transporter,"Ion channel",Oxidoreductase,"Nuclear receptor",Reader,Transferase,"Family A G protein-coupled receptor","Cytochro
me P450",Protease,"Electrochemical transporter","Voltage-gated ion channel","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 2",Bromodomain,"Small molecule receptor (family A
 GPCR)","Cytochrome P450 family 19","Serine protease","SLC superfamily of solute carriers","Transient receptor potential channel","Nuclear hormone receptor subfamily 1 group C","Nuclear hormone recept
or subfamily 2 group B","Lipid-like ligand receptor (family A GPCR)","Cytochrome P450 family 19A","Serine protease PA clan","SLC08 family of sodium/calcium exchangers","Nuclear hormone receptor subfam
ily 1 group C member 1","Nuclear hormone receptor subfamily 1 group C member 2","Nuclear hormone receptor subfamily 2 group B member 1","Nuclear hormone receptor subfamily 1 group C member 3","Leukotr
iene receptor","Cytochrome P450 19A1","Serine protease S1A subfamily","Free fatty acid receptor","Other cytosolic protein","Other nuclear protein",Hydrolase,Eraser,"Cytochrome P450 family 3","Lysine d
emethylase","Methyl-lysine/arginine binding protein","Cysteine protease","Cytochrome P450 family 3A","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group I","MBT domain","Cysteine p
rotease CA clan","Nuclear hormone receptor subfamily 1 group H","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group I member 2","Cysteine protease C1A family","Nuclear hormone receptor s
ubfamily 1 group H member 4"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Ion channels","Eicosanoid turnover","Nuclear hormone receptors","Chromatin modifying enzymes","G protein-coupled receptors","Cytochrome P450","SLC superfamily of solut
e carriers","Voltage-gated ion channels",Cyclooxygenase,"1C. Peroxisome proliferator-activated receptors","2B. Retinoid X receptors","2.1.1.43 Histone methyltransferases (HMTs)","Leukotriene receptors
",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","Free fatty acid receptors","SLC8 family of sodium/calcium exchangers","Transient Receptor Potential channels","Peptidases and proteinases","Glycerophosp
holipid turnover","Prostaglandin synthases","CYP3 family","1.14.11.- Histone demethylases","CA: Cysteine (C) Peptidases","1I. Vitamin D receptor-like receptors","Phospholipase A<sub>2</sub>",Lipoxygen
ases,"1H. Liver X receptor-like receptors","C54: Aut2 peptidase"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Gene expression (Transcription)",Hemostasis,"Transport of small molecules","Metabolism of lipids","The citric acid (TCA) cycle and respiratory electron transport","S
ignaling by Receptor Tyrosine Kinases","RNA Polymerase II Transcription","Biological oxidations","Signaling by GPCR","Integration of energy metabolism","Platelet homeostasis","Ion channel transport","
Fatty acid metabolism","Metabolism of steroids","Pyruvate metabolism and Citric Acid (TCA) cycle","Signaling by NTRKs","Generic Transcription Pathway","Phase I - Functionalization of compounds","GPCR 
ligand binding","Biosynthesis of specialized proresolving mediators (SPMs)","Regulation of insulin secretion","Platelet calcium homeostasis","Stimuli-sensing channels","Arachidonic acid metabolism","R
egulation of cholesterol biosynthesis by SREBP (SREBF)","Pyruvate metabolism","Bile acid and bile salt metabolism","Signaling by NTRK1 (TRKA)","Transcriptional Regulation by MECP2","Ethanol oxidation"
,"Transcriptional regulation by RUNX1","Class A/1 (Rhodopsin-like receptors)","Biosynthesis of DPA-derived SPMs","Cytochrome P450 - arranged by substrate type","alpha-linolenic (omega3) and linoleic (
omega6) acid metabolism","Free fatty acids regulate insulin secretion","Reduction of cytosolic Ca++ levels","TRP channels","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Activation of gene 
expression by SREBF (SREBP)","Regulation of pyruvate dehydrogenase (PDH) complex","Synthesis of bile acids and bile salts","Nuclear Events (kinase and transcription factor activation)","MECP2 regulate
s transcription factors","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Eicosanoid ligand-binding receptors","Biosynthesis of DPAn-3 SPMs","Endogenous sterols
","alpha-linolenic acid (ALA) metabolism","Intracellular metabolism of fatty acids regulates insulin secretion","Fatty Acids bound to GPR40 (FFAR1) regulate insulin secretion","Synthesis of bile acids
 and bile salts via 27-hydroxycholesterol","NGF-stimulated transcription","DNA Repair","Neuronal System",Autophagy,"Metabolism of proteins","Cell Cycle","DNA Double-Strand Break Repair","Metabolism of
 amino acids and derivatives","Transmission across Chemical Synapses",Macroautophagy,"Post-translational protein modification",Mitotic,"Nonhomologous End-Joining (NHEJ)","Branched-chain amino acid cat
abolism","Neurotransmitter receptors and postsynaptic signal transmission",SUMOylation,"M Phase","Homology Directed Repair","Phospholipid metabolism","Activation of NMDA receptors and postsynaptic eve
nts","Biosynthesis of DHA-derived SPMs","SUMO E3 ligases SUMOylate target proteins","Mitotic Metaphase and Anaphase","Transcriptional Regulation by TP53","HDR through Homologous Recombination (HRR) or
 Single Strand Annealing (SSA)","Glycerophospholipid biosynthesis","Free fatty acid receptors","Post NMDA receptor activation events","Biosynthesis of D-series resolvins","Biosynthesis of maresins","S
UMOylation of intracellular receptors","Mitotic Anaphase","Regulation of TP53 Activity","HDR through Homologous Recombination (HRR)","Acyl chain remodelling of PC","Activation of AMPK downstream of NM
DARs","Biosynthesis of maresin-like SPMs","Nuclear Envelope (NE) Reassembly","Regulation of TP53 Activity through Methylation","Homologous DNA Pairing and Strand Exchange","Biosynthesis of DPAn-3-deri
ved protectins and resolvins","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{ACSL3,ACSL4,FADS1,FFAR1,PPARD,PPARG,PTGS1,PTGS2,SLC8A1,TRPV1}

> <broad_moa>
{"platelet aggregation inhibitor"}

> <synonyms>
{"Octadeca-9,12,15-trienoic acid","Octadeca9,12,15trienoic acid","9,12,15-Octadecatrienoic acid","9,12,15Octadecatrienoic acid","9,12,15-Octadecatrienoic acid, (9Z,12Z,15Z)-","9,12,15Octadecatrienoic 
acid, (9Z,12Z,15Z)","Linolenic Acid-13C18","Linolenic Acid13C18",CBiol_001952,CBiol001952,CBiol-001952,"CBiol 001952",KBioGR_000096,KBioGR000096,KBioGR-000096,"KBioGR 000096",KBioSS_000096,KBioSS00009
6,KBioSS-000096,"KBioSS 000096","9,12,15-octadecatrienic acid","9,12,15octadecatrienic acid","9,12,15-octadectrienoic acid","9,12,15octadectrienoic acid",T3P2904,"Linolenic acid"}

> <pdid>
PD124579

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{860}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 11 12  0  0  1  0            999 V2000
   -2.2322    1.5121    0.0000 C   0  0
   -3.2310    0.3930    0.0000 C   0  0
   -4.6860    0.7580    0.0000 C   0  0
   -3.2310   -1.9430    0.0000 C   0  0  2  0  0  0
   -4.5628   -2.3141    0.0000 C   0  0
   -3.8642   -1.1134    0.0000 C   0  0
   -2.4451   -0.7641    0.0000 C   0  0  2  0  0  0
   -2.4728   -2.2638    0.0000 C   0  0
   -1.2226   -1.1134    0.0000 C   0  0
    0.1650   -0.5436    0.0000 O   0  0
   -1.8993   -2.3141    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  1
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  1
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11  4  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24395

> <plate>
PLATE 012

> <well>
G8

> <supplier_cmpd_name>
(-)-CAMPHOR

> <ctcr_id>
2838

> <supplier_cmpd_id>
TMS2262

> <smiles>
CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2

> <pd_targets>
{TRPV1,TRPV3,TRPA1,TRPM8,ALDH1A1,LMNA,ACHE,CAMC,MAPT,RORC}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Transient receptor potential channel",Enzyme,"Other nuclear protein",Oxidoreductase,Hydrolase,"Cytochrome P450","Cytochrome P450 CAM family","Other cytosoli
c protein","Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Transient Receptor Potential channels",Enzymes,"Acetylcholine turnover",Receptors,"Nuclear hormone receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Transport of small molecules","Ion channel transport","Stimuli-sensing channels","TRP channels",Metabolism,"Cell Cycle","Biological oxidations",Mitotic,"Metabolism of lipids","Phase I - Functionaliz
ation of compounds","M Phase","Phospholipid metabolism","Ethanol oxidation","Mitotic Metaphase and Anaphase","Glycerophospholipid biosynthesis","Mitotic Anaphase","Synthesis of PC","Nuclear Envelope (
NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation","Neuronal System","Gene expression (Transcription)","Transmission across Chemical Synapses","RNA Polymerase II Transcription","Neurotr
ansmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway","Activation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX3","Post NMDA recept
or activation events","RUNX3 Regulates Immune Response and Cell Migration","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
{TRPV1}

> <broad_moa>
{"TRPV activator"}

> <synonyms>
{D-CAMPHOR,DCAMPHOR,(+)-Camphor,(+)Camphor,(R)-Camphor,(R)Camphor,(R)-(+)-Camphor,(R)(+)Camphor,464-49-3,464493,"(1R,4R)-1,7,7-trimethylbicyclo(2.2.1)heptan-2-one","(1R,4R)1,7,7trimethylbicyclo(2.2.1)
heptan2one",(1R)-(+)-Camphor,(1R)(+)Camphor,(+)-Bornan-2-one,(+)Bornan2one,DL-Camphor,DLCamphor,"(1R,4R)-camphor","(1R,4R)camphor",Camphor(D),"Camphor (1R)",Camphora,d-2-Bornanone,d2Bornanone,(+)-2-Bo
rnanone,(+)2Bornanone,T0882,T2952,TMS2262,1500156,D-Camphor,Camphor,(-)-CAMPHOR,"CAMPHOR (1R)"}

> <pdid>
PD002447

> <targets>
{Influenza Virus,TRP Channel}

> <classes>
{analgesic,antiinfective,antipruritic,Anti-infection,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{159055}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 25 27  0  0  1  0            999 V2000
    5.5882    5.6605    0.0000 O   0  0
    4.4475    4.6864    0.0000 C   0  0  1  0  0  0
    2.9890    5.0368    0.0000 C   0  0  1  0  0  0
    2.4187    6.4223    0.0000 C   0  0
    3.3342    7.6115    0.0000 O   0  0
    2.7629    8.9993    0.0000 P   0  0
    1.2761    9.1979    0.0000 O   0  0
    3.6784   10.1886    0.0000 O   0  0
    3.1074   11.5757    0.0000 Na  0  0
    1.8275    7.7886    0.0000 O   0  0
    0.3409    7.9884    0.0000 Na  0  0
    2.2051    3.7579    0.0000 O   0  0
    3.1884    2.6409    0.0000 C   0  0  2  0  0  0
    4.5650    3.1911    0.0000 C   0  0
    5.8390    2.3993    0.0000 O   0  0
    2.7248    1.2135    0.0000 N   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  6 10  1  0
 10 11  1  0
  3 12  1  0
 12 13  1  0
 13 14  1  0
 14  2  1  0
 14 15  1  0
 13 16  1  6
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 16  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 24 25  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24396

> <plate>
PLATE 012

> <well>
G9

> <supplier_cmpd_name>
5'-IMP disodium salt

> <ctcr_id>
13760

> <supplier_cmpd_id>
TMS1830

> <smiles>
O[C@H]1[C@@H](COP(=O)(O[Na])O[Na])O[C@H](C1O)n1cnc2c1nc[nH]c2=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"'IMP DISODIUM SAL","Inosine-5'-monophosphate sodium salt","Inosine5'monophosphate sodium salt",Q-201240,Q201240,TMS1830,"5'-IMP disodium salt"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{136663923}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 26 31  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.1143    4.0030    0.0000 O   0  0
    0.5042    5.3733    0.0000 C   0  0
   -0.9876    5.2165    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2991   -3.7500    0.0000 C   0  0
    1.2991   -5.2500    0.0000 C   0  0
    0.0000   -6.0000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
    0.3115   -7.4665    0.0000 O   0  0
    1.8032   -7.6233    0.0000 C   0  0
    2.4133   -6.2530    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
  5 13  1  0
 13 14  1  0
 14  2  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 15  1  0
 20 21  1  0
 21 22  1  0
 22 13  1  0
 22 23  1  0
 18 24  1  0
 24 25  1  0
 25 26  1  0
 26 17  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24397

> <plate>
PLATE 012

> <well>
G10

> <supplier_cmpd_name>
Chelidonine

> <ctcr_id>
13273

> <supplier_cmpd_id>
T5S0055

> <smiles>
CN1CC2=C(C=CC3=C2OCO3)C4C1C5=CC6=C(C=C5CC4O)OCO6

> <pd_targets>
{CYP3A4,LMNA,KMT2A,MEN1,ALDH1A1}

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

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

> <pathway_reactome>
{Metabolism,"Cell Cycle","Metabolism of lipids",Mitotic,"Biological oxidations","Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","Phase I - Functionalization of compounds","Biosyn
thesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","Ethanol oxidation","Biosynthesis of maresins","Mitotic Anaphase","Biosynthesis of maresin-like SPMs","Nuclear Envelope (NE) Reassembly","I
nitiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"CHELIDONINE (+)",TNP00274,NSC646661,Spectrum_001123,Spectrum001123,Spectrum-001123,"Spectrum 001123",SpecPlus_000569,SpecPlus000569,SpecPlus-000569,"SpecPlus 000569",Spectrum2_000585,Spectrum2000585
,Spectrum2-000585,"Spectrum2 000585",Spectrum3_000625,Spectrum3000625,Spectrum3-000625,"Spectrum3 000625",Spectrum4_001879,Spectrum4001879,Spectrum4-001879,"Spectrum4 001879",Spectrum5_000478,Spectrum
5000478,Spectrum5-000478,"Spectrum5 000478",BSPBio_002190,BSPBio002190,BSPBio-002190,"BSPBio 002190",KBioGR_002381,KBioGR002381,KBioGR-002381,"KBioGR 002381",KBioSS_001603,KBioSS001603,KBioSS-001603,"
KBioSS 001603",DivK1c_006665,DivK1c006665,DivK1c-006665,"DivK1c 006665",SCHEMBL679625,SPECTRUM1500824,SPBio_000430,SPBio000430,SPBio-000430,"SPBio 000430",CHEMBL4,T5S0055,Chelidonine}

> <pdid>
PD070594

> <targets>
{Others}

> <classes>
{"PI3K/Akt/mTOR signaling"}

> <pubchem_cids>
{10147}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    6.4870   -5.2597    0.0000 C   0  0
    6.4915   -3.7597    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -5.1953   -1.5031    0.0000 O   0  0
   -5.1932   -3.0031    0.0000 C   0  0
   -5.1984    1.4977    0.0000 O   0  0
   -6.4964    0.7459    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0031    0.0000 C   0  0
    6.4971   -0.7566    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  6  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 13  1  0
 18 19  1  0
 19  9  1  0
 16 20  1  0
 20 21  1  0
 15 22  1  0
 22 23  1  0
 14 24  1  0
 10 25  1  0
 25 26  1  0
  4 27  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24398

> <plate>
PLATE 012

> <well>
G11

> <supplier_cmpd_name>
Vitexicarpin

> <ctcr_id>
12619

> <supplier_cmpd_id>
T6S1373

> <smiles>
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Casticin,Vitexicarpin,479-91-4,479914,"Quercetagetin 3,6,7,4'-tetramethyl ether","Quercetagetin 3,6,7,4'tetramethyl ether","5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7-trimethoxychromen-4-one","5hy
droxy2(3hydroxy4methoxyphenyl)3,6,7trimethoxychromen4one",UNII-753GT729OU,UNII753GT729OU,"3',5-Dihydroxy-3,4',6,7-tetramethoxyflavone","3',5Dihydroxy3,4',6,7tetramethoxyflavone",3,6,7,4'-Tetra-O-methy
l-5,4'TetraOmethyl5,3'-dihy,3'dihy,T6S1373}

> <pdid>
PD043667

> <targets>
{STAT3,STAT}

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

> <pubchem_cids>
{5315263}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 32 35  0  0  0  0            999 V2000
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981    3.0000    0.0000 O   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8915    3.7585    0.0000 C   0  0
    3.8863    5.2585    0.0000 C   0  0
    2.5847    6.0040    0.0000 C   0  0
    1.2883    5.2495    0.0000 C   0  0
    1.2934    3.7495    0.0000 O   0  0
   -0.0156    5.9927    0.0000 C   0  0
   -1.3110    5.2364    0.0000 O   0  0
    2.5795    7.5040    0.0000 O   0  0
    5.1827    6.0130    0.0000 O   0  0
    5.1932    3.0131    0.0000 O   0  0
    6.4924   -3.7566    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 11  1  0
 16 17  1  0
 17  7  1  0
 14 18  1  0
 12 19  1  0
  8 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 25 27  1  0
 27 28  1  0
 24 29  1  0
 23 30  1  0
 22 31  1  0
  3 32  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24399

> <plate>
PLATE 012

> <well>
H2

> <supplier_cmpd_name>
Astragalin

> <ctcr_id>
13275

> <supplier_cmpd_id>
T6S1101

> <smiles>
C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O

> <pd_targets>
{KDM1A,XDH,KDM4E,CA4,CA12,MAPT,TGR,EPHX2,AKR1B1,GAA,ALPI,CA7,POLB,ALPL,CA2,AURKB,LMNA,ALD,GLA,CDK5,CDK5R1,REP,MAPK1,MPI,DYRK1A,P4HB,NA,NANH}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Other cytosolic protein",Eraser,Oxidoreductase,Lyase,Protease,Hydrolase,Phosphatase,Kinase,"Lysine demethylase","Serine protease","Protein Kinase","Lysine-specific deme
thylase","Jumonji domain-containing","Serine protease SC clan","Other protein kinase group","Serine protease S33 family","Other protein kinase AUR family","Other nuclear protein","CMGC protein kinase 
group","CMGC protein kinase CDK family","CMGC protein kinase MAPK family","CMGC protein kinase CDC2 subfamily","CMGC protein kinase ERK1",Isomerase,"CMGC protein kinase DYRK family","CMGC protein kina
se Dyrk1 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","1.-.-.- Oxidoreductases","Carbonic anhydrases",Hydrolases,"3.2.1.- Glycosidases","Catalytic receptors","1.14.11.- Histone demethylases","Receptor kina
ses","Other protein kinases","Aurora kinase (Aur) family","Other protein targets","Anti-infective targets","Kinases (EC 2.7.x.x)","Viral protein targets","CMGC: Containing CDK",MAPK,GSK3,"CLK families
","Coronavirus (CoV) proteins","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Dyrk1 subfamily"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Transport of small molecules","Neuronal System",Disease,"DNA Repair","Metabolism of proteins","Cell Cycle","Intracellular signaling by second messengers","Metabolism
 of nucleotides","O2/CO2 exchange in erythrocytes","Reversible hydration of carbon dioxide","Transmission across Chemical Synapses","Metabolism of lipids","Diseases of metabolism","Base Excision Repai
r","Post-translational protein modification",Mitotic,"PIP3 activates AKT signaling","Nucleobase catabolism","Erythrocytes take up carbon dioxide and release oxygen","Neurotransmitter receptors and pos
tsynaptic signal transmission","Biosynthesis of specialized proresolving mediators (SPMs)","Metabolism of steroids","Diseases of carbohydrate metabolism","Phospholipid metabolism","Resolution of Abasi
c Sites (AP sites)","Post-translational modification: synthesis of GPI-anchored proteins","M Phase","PTEN Regulation","Purine catabolism","Activation of NMDA receptors and postsynaptic events","Biosyn
thesis of DHA-derived SPMs","Metabolism of steroid hormones","Glycogen storage diseases","Glycerophospholipid biosynthesis","Resolution of AP sites via the multiple-nucleotide patch replacement pathwa
y","Mitotic Metaphase and Anaphase","Regulation of PTEN gene transcription","Post NMDA receptor activation events","Biosynthesis of maresins","Pregnenolone biosynthesis","Glycogen storage disease type
 II (GAA)","Synthesis of PA","PCNA-Dependent Long Patch Base Excision Repair","Mitotic Anaphase","Activation of AMPK downstream of NMDARs","Separation of Sister Chromatids","Immune System","Infectious
 disease","Innate Immune System","Sphingolipid metabolism","SARS-CoV Infections","Toll-like Receptor Cascades","Glycosphingolipid metabolism","SARS-CoV-1 Infection","Toll Like Receptor 5 (TLR5) Cascad
e","SARS-CoV-1 Genome Replication and Transcription","MyD88 cascade initiated on plasma membrane","Nuclear Envelope (NE) Reassembly","Replication of the SARS-CoV-1 genome","MAP kinase activation","Ini
tiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated","Cytokine Signaling in Immune system","Asparagine N-linke
d glycosylation","Mitotic G1 phase and G1/S transition","Signaling by Interleukins","Biosynthesis of the N-glycan precursor (dolichol lipid-linked oligosaccharide","LLO) and transfer to a nascent prot
ein","G0 and Early G1","Interleukin-12 family signaling","Synthesis of substrates in N-glycan biosythesis","Interleukin-12 signaling","Synthesis of GDP-mannose"}

> <broad_targets>
{}

> <broad_moa>
{antioxidant}

> <synonyms>
{Kaempferol-3-O-galactoside,Kaempferol3Ogalactoside,23627-87-4,23627874,"Astragaline;3-Glucosylkaempferol;Kaempferol 3-beta-D-glucopyranoside","Astragaline;3Glucosylkaempferol;Kaempferol 3betaDglucopy
ranoside","Kaempferol 3-galactoside","Kaempferol 3galactoside",HMS3345C13,HMS3355G01,DB-051494,DB051494,FT-0602874,FT0602874,A827420,"3-O-b-D-Galactopyranosyloxy-4',5,7-trihydroxyflavone","3ObDGalacto
pyranosyloxy4',5,7trihydroxyflavone",T6S1101,Astragalin}

> <pdid>
PD063634

> <targets>
{Others}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{5462193}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -5.1968    1.5004    0.0000 C   0  0
   -6.4971    0.7525    0.0000 C   0  0
   -7.7950    1.5045    0.0000 C   0  0
   -7.7926    3.0045    0.0000 C   0  0
   -6.4924    3.7525    0.0000 C   0  0
   -5.1945    3.0004    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  8  9  1  0
  7 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  3
 13 14  1  0
 14  6  1  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 15  1  0
  4 21  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24400

> <plate>
PLATE 012

> <well>
H3

> <supplier_cmpd_name>
Oroxylin A

> <ctcr_id>
12330

> <supplier_cmpd_id>
T6S1315

> <smiles>
COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3)O

> <pd_targets>
{FLT3,PRSS1,PRSS2,PRSS3,CREB1}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Kinase,Protease,"Protein Kinase","Serine protease","TK protein kinase group","Serine protease PA clan","Tyrosine protein kinase PDGFR family","Serine protease S1A subfam
ily"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family"}

> <pathway_reactome>
{"Signal Transduction","Immune System","Signaling by Receptor Tyrosine Kinases","Innate Immune System","Signaling by Insulin receptor","Toll-like Receptor Cascades","Insulin receptor signalling cascad
e","Toll Like Receptor 5 (TLR5) Cascade","IRS-mediated signalling","MyD88 cascade initiated on plasma membrane","PI3K Cascade","MAP kinase activation","MAPK targets/ Nuclear events mediated by MAP kin
ases","CREB phosphorylation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Oroxylin A",480-11-5,480115,Oroxylin,"5,7-dihydroxy-6-methoxy-2-phenylchromen-4-one","5,7dihydroxy6methoxy2phenylchromen4one","5,7-dihydroxy-6-methoxy-2-phenyl-4H-1-benzopyran-4-one","5,7dihydroxy6m
ethoxy2phenyl4H1benzopyran4one","4H-1-Benzopyran-4-one, 5,7-dihydroxy-6-methoxy-2-phenyl-","4H1Benzopyran4one, 5,7dihydroxy6methoxy2phenyl",UNII-53K24Z586G,UNII53K24Z586G,"Baicalein 6-methyl ether;6-M
ethox","Baicalein 6methyl ether;6Methox",T6S1315}

> <pdid>
PD040563

> <targets>
{Autophagy,HIF/HIF Prolyl-Hydroxylase,Virus Protease}

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

> <pubchem_cids>
{5320315}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3032    3.7490    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13  6  1  0
  5 14  1  0
 14 15  1  0
  4 16  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24401

> <plate>
PLATE 012

> <well>
H4

> <supplier_cmpd_name>
Isofraxidin

> <ctcr_id>
12377

> <supplier_cmpd_id>
T5S0045

> <smiles>
COC1=C(C(=C2C(=C1)C=CC(=O)O2)OC)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Isofraxidin,486-21-5,486215,Phytodolor,"7-hydroxy-6,8-dimethoxychromen-2-one","7hydroxy6,8dimethoxychromen2one","7-Hydroxy-6,8-dimethoxy-2H-1-benzopyran-2-one","7Hydroxy6,8dimethoxy2H1benzopyran2one"
,"2H-1-Benzopyran-2-one, 7-hydroxy-6,8-dimethoxy-","2H1Benzopyran2one, 7hydroxy6,8dimethoxy",UNII-304915F056,UNII304915F056,"6,8-dimethoxy-7-hydroxycoumarin","6,8dimethoxy7hydroxycoumarin",CHEBI:81121
,NSC-324637,NSC324637,3,T5S0045}

> <pdid>
PD087672

> <targets>
{p38,ERK}

> <classes>
{MAPK}

> <pubchem_cids>
{5318565}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  4  1  0
  8 10  1  0
  5 11  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24402

> <plate>
PLATE 012

> <well>
H5

> <supplier_cmpd_name>
Acetylhydroquinone

> <ctcr_id>
12691

> <supplier_cmpd_id>
TCS2170

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

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{490-78-8,490788,"2',5'-DIHYDROXYACETOPHENONE","2',5'DIHYDROXYACETOPHENONE","1-(2,5-Dihydroxyphenyl)ethanone","1(2,5Dihydroxyphenyl)ethanone","2,5-Dihydroxyacetophenone","2,5Dihydroxyacetophenone",2-A
cetylhydroquinone,2Acetylhydroquinone,Quinacetophenone,Acetylhydroquinone,"Ethanone, 1-(2,5-dihydroxyphenyl)-","Ethanone, 1(2,5dihydroxyphenyl)","1-(2,5-dihydroxyphenyl)ethan-1-one","1(2,5dihydroxyphe
nyl)ethan1one",Acet,TCS2170}

> <pdid>
PD088059

> <targets>
{Tyrosinase}

> <classes>
{Proteases/Proteasome}

> <pubchem_cids>
{10279}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 11 12  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11  4  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24403

> <plate>
PLATE 012

> <well>
H6

> <supplier_cmpd_name>
4-Hydroxyquinazoline

> <ctcr_id>
13662

> <supplier_cmpd_id>
TMO2713

> <smiles>
C1=CC=C2C(=C1)C(=O)N=CN2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{PARP1}

> <broad_moa>
{"PARP inhibitor"}

> <synonyms>
{HYDROXYQUINAZOLIN,4-Hydroxyquinazoline,4Hydroxyquinazoline,491-36-1,491361,Quinazolin-4-ol,Quinazolin4ol,quinazolin-4(3H)-one,quinazolin4(3H)one,4-Quinazolinol,4Quinazolinol,4(3H)-Quinazolinone,4(3H)
Quinazolinone,4-Quinazolinone,4Quinazolinone,4-Quinazolone,4Quinazolone,4(1H)-Quinazolinone,4(1H)Quinazolinone,4-HQN,4HQN,4-Oxoquinazoline,4Oxoquinazoline,"3,4-Dihydroquinazolin-4-one","3,4Dihydroquin
azolin4one",4(3H)-Quinazolone,4(3H)Quinazolone,Quinazolin-,Quinazolin,TMO2713}

> <pdid>

> <targets>
{antiplatelet}

> <classes>
{Others}

> <pubchem_cids>
{135408753}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8983    0.7459    0.0000 C   0  0
   -2.6030    2.9977    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  2  1  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
  3 11  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24404

> <plate>
PLATE 012

> <well>
H7

> <supplier_cmpd_name>
Carvacrol

> <ctcr_id>
12904

> <supplier_cmpd_id>
T4S1990

> <smiles>
CC1=C(C=C(C=C1)C(C)C)O

> <pd_targets>
{PTGS1,TRPA1,CACNA1C,TRPM7,TRPV3}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Oxidoreductase,Isomerase,"Voltage-gated ion channel","Transient receptor potential channel","Voltage-gated calcium channel"}

> <pathway_chembl>
{Enzymes,"Ion channels","Eicosanoid turnover","Voltage-gated ion channels","Kinases (EC 2.7.x.x)",Cyclooxygenase,"Transient Receptor Potential channels","Voltage-gated calcium channels",Atypical,"Alph
a kinase family","ChaK subfamily"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Developmental Biology","Metabolism of lipids","Ion channel transport","Nervous system development","Fatty acid metabolism","Stimuli-sensing channels","Axon 
guidance","Arachidonic acid metabolism","TRP channels","NCAM signaling for neurite out-growth","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","NCAM1 interactions"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{CARVACROL,5-Isopropyl-2-methylphenol,5Isopropyl2methylphenol,499-75-2,499752,Isopropyl-o-cresol,Isopropylocresol,o-Thymol,oThymol,Karvakrol,Antioxine,5-Isopropyl-o-cresol,5Isopropylocresol,2-p-Cymeno
l,2pCymenol,"Phenol, 2-methyl-5-(1-methylethyl)-","Phenol, 2methyl5(1methylethyl)",Isothymol,p-Cymen-2-ol,pCymen2ol,2-Hydroxy-p-cymene,2Hydroxypcymene,2-Methyl-5-isopropylphenol,2Methyl5isopropylpheno
l,2-Methyl-5-,2Methyl5,T4S1990,Carvacrol}

> <pdid>
PD050213

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{10364}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 22 23  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1895   -7.5109    0.0000 C   0  0
    6.4885   -8.2610    0.0000 C   0  0
    7.7875   -7.5110    0.0000 C   0  0
    7.7876   -6.0110    0.0000 C   0  0
    6.4885   -5.2610    0.0000 C   0  0
    9.0866   -8.2610    0.0000 O   0  0
    6.4885   -9.7610    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  4  1  0
  7 10  1  0
  6 11  1  0
  2 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 15  1  0
 18 21  1  0
 17 22  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24405

> <plate>
PLATE 012

> <well>
H8

> <supplier_cmpd_name>
nordihydroguaiareticacid

> <ctcr_id>
12416

> <supplier_cmpd_id>
TJS2190

> <smiles>
CC(CC1=CC(=C(C=C1)O)O)C(C)CC2=CC(=C(C=C2)O)O

> <pd_targets>
{HSD17B10,HPL,IGF1R,ALDH1A1,FOS,JUN,REP,ALOX5,ALOX15,ALOX12,LOX1.1,ALOX15B,GAG-POL,MEX-5,TTR,CYP19A1,HSP90AA1,HSP90AB1,KDM4E,ALD,RECQL,MAPT,FFP,G6PD-6PGL,HIF1A,PTGS1,HSD17B2,ESR1,TP53,CYP3A4,LTB4R,TDP
1,HPGD,POS-1,HSF1,HSD17B1,MAPK1,PTGS2,AR,TRPA1,CYP2C9,CYP2C19,USP2,BLM,CYP2D6,GMNN,NFKB1,FTL,PMP22,KMT2A,MEN1,CHRM1,LEF,THPO,POLB,NS1,LMNA,GLA,CYP1A2,MTOR}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Transcription factor","Secreted protein","Other cytosolic protein","Epigenetic regulator","Membrane receptor","Ion channel",Oxidoreductase,Kinase,Transferase,"Cytochrom
e P450",Eraser,"Nuclear receptor","Family A G protein-coupled receptor",Hydrolase,"Voltage-gated ion channel","Protein Kinase","Cytochrome P450 family 19","Lysine demethylase","Nuclear hormone recepto
r subfamily 3","Cytochrome P450 family 3","Small molecule receptor (family A GPCR)","Transient receptor potential channel","TK protein kinase group","Cytochrome P450 family 19A","Jumonji domain-contai
ning","Nuclear hormone receptor subfamily 3 group A","Cytochrome P450 family 3A","Lipid-like ligand receptor (family A GPCR)","CMGC protein kinase group","Nuclear hormone receptor subfamily 3 group C"
,"Tyrosine protein kinase InsR family","Cytochrome P450 19A1","Nuclear hormone receptor subfamily 3 group A member 1","Cytochrome P450 3A4","Leukotriene receptor","CMGC protein kinase MAPK family","Nu
clear hormone receptor subfamily 3 group C member 4","CMGC protein kinase ERK1","Other nuclear protein",Protease,Reader,"Cytochrome P450 family 2","Cysteine protease",Bromodomain,"Metallo protease","C
ytochrome P450 family 1","Cytochrome P450 family 2C","Cysteine protease CA clan","Cytochrome P450 family 2D","Monoamine receptor","Metallo protease MAE clan","Cytochrome P450 family 1A","Atypical prot
ein kinase group","Cytochrome P450 2C9","Cytochrome P450 2C19","Cysteine protease C19 family","Cytochrome P450 2D6","Acetylcholine receptor","Metallo protease M34 family","Cytochrome P450 1A1","Atypic
al protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Receptors,"Other protein targets",Enzymes,"Ion channels","Catalytic receptors","Anti-infective targets","Eicosanoid turnover",Transthyretin,"Cytochrome P450","Chromatin modifying enzymes","1.-.-.- Ox
idoreductases","Nuclear hormone receptors","G protein-coupled receptors","Heat shock proteins","Kinases (EC 2.7.x.x)","Voltage-gated ion channels","Receptor kinases","Viral protein targets",Lipoxygena
ses,CYP11,CYP17,CYP19,"CYP20 and CYP21 families","1.14.11.- Histone demethylases",Cyclooxygenase,"Steroid hormone receptors","CYP3 family","Leukotriene receptors","Prostaglandin synthases","CMGC: Cont
aining CDK",MAPK,GSK3,"CLK families","Transient Receptor Potential channels","TK: Tyrosine kinase","Coronavirus (CoV) proteins","3A. Estrogen receptors","Mitogen-activated protein kinases (MAP kinases
)","3C. 3-Ketosteroid receptors","Receptor tyrosine kinases (RTKs)","ERK subfamily","Type II RTKs: Insulin receptor family","Peptidases and proteinases","CYP2 family: drug metabolising subset","CA: Cy
steine (C) Peptidases","Acetylcholine receptors (muscarinic)","CYP1 family",Atypical,"C19: Ubiquitin-specific protease","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"
}

> <pathway_reactome>
{Metabolism,"Signal Transduction",Disease,"Neuronal System","Cellular responses to external stimuli","Gene expression (Transcription)","Cell Cycle","DNA Repair","Immune System","Transport of small mol
ecules","Metabolism of amino acids and derivatives","Signaling by Receptor Tyrosine Kinases","Biological oxidations","Infectious disease","Metabolism of lipids","Signaling by GPCR","Transmission acros
s Chemical Synapses","Cellular responses to stress","RNA Polymerase II Transcription","Cell Cycle Checkpoints",Mitotic,"DNA Double-Strand Break Repair","Innate Immune System","Ion channel transport","
Branched-chain amino acid catabolism","Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)","Phase I - Functionalization of compounds","SARS-CoV Infections","Biosynthesis of specialized 
proresolving mediators (SPMs)","Fatty acid metabolism","HIV Infection","GPCR downstream signalling","Neurotransmitter receptors and postsynaptic signal transmission","Cellular response to hypoxia","Me
tabolism of steroids","Generic Transcription Pathway","G1/S DNA Damage Checkpoints","GPCR ligand binding","Mitotic G2-G2/M phases","Nonhomologous End-Joining (NHEJ)","Cellular response to heat stress"
,"Toll-like Receptor Cascades","Stimuli-sensing channels","IGF1R signaling cascade","Ethanol oxidation","SARS-CoV-2 Infection","Biosynthesis of DPA-derived SPMs","Arachidonic acid metabolism","HIV Lif
e Cycle","G alpha (i) signalling events","Cytochrome P450 - arranged by substrate type","Activation of NMDA receptors and postsynaptic events","Oxygen-dependent proline hydroxylation of Hypoxia-induci
ble Factor Alpha","Metabolism of steroid hormones","Transcriptional regulation by RUNX1","p53-Dependent G1/S DNA damage checkpoint","Biosynthesis of DHA-derived SPMs","Class A/1 (Rhodopsin-like recept
ors)","G2/M Transition","HSF1-dependent transactivation","Toll Like Receptor 5 (TLR5) Cascade","Transcriptional regulation by RUNX2","TRP channels","IRS-related events triggered by IGF1R","SARS-CoV-2 
Genome Replication and Transcription","Biosynthesis of DPAn-3 SPMs","Synthesis of 15-eicosatetraenoic acid derivatives","Early Phase of HIV Life Cycle","Visual phototransduction","Endogenous sterols",
"Post NMDA receptor activation events","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Estrogen biosynthesis","RUNX1 regulates estrogen receptor mediated transcription","p53-Dependent G1 DNA
 Damage Response","Biosynthesis of maresins","Eicosanoid ligand-binding receptors","Centrosome maturation","Biosynthesis of D-series resolvins","Attenuation phase","MyD88 cascade initiated on plasma m
embrane","RUNX2 regulates bone development","Replication of the SARS-CoV-2 genome","Biosynthesis of DPAn-3-derived 13-series resolvins","Biosynthesis of DPAn-3-derived protectins and resolvins","Biosy
nthesis of DPAn-3-derived maresins","Integration of provirus","The canonical retinoid cycle in rods (twilight vision)","Activation of AMPK downstream of NMDARs","Stabilization of p53","Biosynthesis of
 maresin-like SPMs","Leukotriene receptors","Loss of proteins required for interphase microtubule organization from the centrosome","MAP kinase activation","RUNX2 regulates osteoblast differentiation"
,"2-LTR circle formation","Autodegradation of the E3 ubiquitin ligase COP1","Loss of Nlp from mitotic centrosomes","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are i
nactivated","Vesicle-mediated transport","Developmental Biology",Hemostasis,"Cytokine Signaling in Immune system","Membrane Trafficking","Nervous system development","Platelet activation","signaling a
nd aggregation","Base Excision Repair","Homology Directed Repair","Mitotic G1 phase and G1/S transition","Signaling by Interleukins","trans-Golgi Network Vesicle Budding","EGR2 and SOX10-mediated init
iation of Schwann cell myelination","Uptake and actions of bacterial toxins","Platelet Aggregation (Plug Formation)","Resolution of Abasic Sites (AP sites)","M Phase","Sphingolipid metabolism","Transc
riptional Regulation by TP53","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","G1/S Transition","Interleukin-1 family signaling","Golgi Associated Vesicle Biogenesis","Up
take and function of anthrax toxins","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Mitotic Metaphase and Anaphase","Glycosphingolipid metabolism",Xenobiotics,"Regulat
ion of TP53 Activity","HDR through Homologous Recombination (HRR)","Activation of the pre-replicative complex","Interleukin-1 signaling","Amine ligand-binding receptors","PCNA-Dependent Long Patch Bas
e Excision Repair","Mitotic Anaphase","CYP2E1 reactions","Regulation of TP53 Expression and Degradation","Homologous DNA Pairing and Strand Exchange","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Musc
arinic acetylcholine receptors","Nuclear Envelope (NE) Reassembly","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Regulation of TP53 Degradation","Presynaptic phase of homologous 
DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ALOX5}

> <broad_moa>
{"lipoxygenase inhibitor"}

> <synonyms>
{"NORDIHYDROGUAIARETIC ACID",500-38-9,500389,NDGA,"Dihydronorguaiaretic acid",Actinex,"Nordihydroguairaretic acid","1,2-Benzenediol, 4,4'-(2,3-dimethyl-1,4-butanediyl)bis-","1,2Benzenediol, 4,4'(2,3di
methyl1,4butanediyl)bis","Norhydroguaiaretic acid","Norguaiaretic acid, dihydro-","Norguaiaretic acid, dihydro",Dinorgu,TJS2190,nordihydroguaiareticacid}

> <pdid>
PD001362

> <targets>
{Antioxidant,Autophagy,Ferroptosis,Lipoxygenase}

> <classes>
{oxidation-reduction,Apoptosis,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{4534}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  9  9  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  4  9  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24406

> <plate>
PLATE 012

> <well>
H9

> <supplier_cmpd_name>
orcinol

> <ctcr_id>
13327

> <supplier_cmpd_id>
T3748

> <smiles>
Cc1cc(cc(c1)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Orcinol,"3,5-Dihydroxytoluene","3,5Dihydroxytoluene",504-15-4,504154,"5-methylbenzene-1,3-diol","5methylbenzene1,3diol",5-METHYLRESORCINOL,5METHYLRESORCINOL,"1,3-Dihydroxy-5-methylbenzene","1,3Dihydr
oxy5methylbenzene",Orcin,"5-Methyl-1,3-benzenediol","5Methyl1,3benzenediol","1,3-Benzenediol, 5-methyl-","1,3Benzenediol, 5methyl",5-Methylresorcin,5Methylresorcin,"3,5-Toluenediol","3,5Toluenediol",3
-Hydroxy-5-methylphenol,3Hydroxy5methylphenol,Resorc,T3748,orcinol}

> <pdid>
PD065281

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{10436}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 24 28  0  0  0  0            999 V2000
   -3.0265    0.9806    0.0000 C   0  0
   -2.4400   -0.4000    0.0000 C   0  0
   -3.3200    0.5600    0.0000 C   0  0
   -2.9200    1.8100    0.0000 C   0  0
   -1.6300    2.0900    0.0000 C   0  0
   -0.7400    1.1100    0.0000 C   0  0
   -1.1200   -0.1300    0.0000 C   0  0
   -0.1100   -0.9000    0.0000 C   0  0
    0.9600   -0.1400    0.0000 C   0  0
    0.5600    1.1100    0.0000 C   0  0
    1.4500    2.1000    0.0000 C   0  0
    2.7500    1.8300    0.0000 C   0  0
    3.1500    0.5400    0.0000 C   0  0
    2.2500   -0.4200    0.0000 C   0  0
    3.6100   -0.9600    0.0000 C   0  0
    4.9414   -1.6508    0.0000 C   0  0
    1.5300   -1.6400    0.0000 C   0  0
   -0.1485   -2.4000    0.0000 C   0  0
   -1.4659   -3.1171    0.0000 O   0  0
    1.1311   -3.1829    0.0000 O   0  0
   -0.7400    2.3500    0.0000 O   0  0
   -2.5200    0.9000    0.0000 C   0  0
   -3.8940    1.5019    0.0000 O   0  0
   -4.7851    0.2383    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  6  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17  9  1  0
  8 18  1  0
 18 19  2  0
 18 20  1  0
  6 21  1  0
 21 22  1  0
 22  2  1  0
 22 23  2  0
  3 24  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24407

> <plate>
PLATE 012

> <well>
H10

> <supplier_cmpd_name>
Gibberllin A7

> <ctcr_id>
12960

> <supplier_cmpd_id>
TMM2618

> <smiles>
CC12C(C=CC3(C1C(C45C3CCC(C4)C(=C)C5)C(=O)O)OC2=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Gibberellin A7",510-75-8,510758,SCHEMBL13017695,TMM2618,"Gibberllin A7"}

> <pdid>
PD124180

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5148036}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  9  9  0  0  0  0            999 V2000
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6281   -2.2462    0.0000 C   0  0
   -1.0160   -3.6157    0.0000 O   0  0
   -3.1202   -2.0921    0.0000 O   0  0
    2.6401    0.8578    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  2  9  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24408

> <plate>
PLATE 012

> <well>
H11

> <supplier_cmpd_name>
L-Hydroxyprolin

> <ctcr_id>
11347

> <supplier_cmpd_id>
T2A2476

> <smiles>
C1C(CNC1C(=O)O)O

> <pd_targets>
{SLC1A5}

> <pathway_gtopdb>
{Transporter}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{HYDROXYPROLI,4-hydroxyproline,4hydroxyproline,"4-hydroxypyrrolidine-2-carboxylic acid","4hydroxypyrrolidine2carboxylic acid",L-Hydroxyproline,LHydroxyproline,H-CIS-HYP-OH,HCISHYPOH,6912-67-0,6912670,
1-Hydroxy-L-proline,1HydroxyLproline,H-D-Hyp-OH,HDHypOH,CHEBI:20392,"Proline, 4-hydroxy-","Proline, 4hydroxy",MFCD00064319,cis-Hydroxyproline,cisHydroxyproline,"4-hydroxyproline zwitterion","4hydroxyp
roline zwitterion",L-Allohydroxyp,LAllohydroxyp,T4712,T2A2476,cis-4-Hydroxy-D-proline,L-Hydroxyprolin}

> <pdid>
PD051320

> <targets>
{"Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{825}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 56 62  0  0  1  0            999 V2000
    5.2057   -0.0033    0.0000 C   0  0
    6.5028   -0.7566    0.0000 C   0  0  2  0  0  0
    6.5066    0.7434    0.0000 C   0  0
    7.8075    1.4901    0.0000 C   0  0
    9.1047    0.7368    0.0000 C   0  0  1  0  0  0
    9.1009   -0.7632    0.0000 C   0  0
    7.7999   -1.5099    0.0000 C   0  0  2  0  0  0
    7.7961   -3.0099    0.0000 C   0  0
    6.4952   -3.7566    0.0000 C   0  0
    5.1981   -3.0033    0.0000 C   0  0  2  0  0  0
    5.2019   -1.5033    0.0000 C   0  0  2  0  0  0
    3.9047   -0.7500    0.0000 C   0  0
    2.6038   -1.4967    0.0000 C   0  0
    2.6000   -2.9967    0.0000 C   0  0
    3.8971   -3.7500    0.0000 C   0  0  1  0  0  0
    3.8933   -5.2500    0.0000 C   0  0
    2.5924   -5.9967    0.0000 C   0  0
    1.2953   -5.2434    0.0000 C   0  0  2  0  0  0
    1.2991   -3.7434    0.0000 C   0  0  1  0  0  0
    0.0019   -2.9901    0.0000 C   0  0
   -1.2990   -3.7368    0.0000 C   0  0
   -1.3028   -5.2368    0.0000 C   0  0
   -0.0057   -5.9901    0.0000 C   0  0
   -1.2598   -2.2373    0.0000 C   0  0
   -2.5821   -4.5139    0.0000 C   0  0
    2.7739   -4.9865    0.0000 C   0  0
    3.1180   -4.0476    0.0000 O   0  0
    3.7365   -6.1381    0.0000 O   0  0
    3.2214   -7.5477    0.0000 C   0  0  1  0  0  0
    1.7443   -7.8094    0.0000 C   0  0  1  0  0  0
    1.2324   -9.2194    0.0000 C   0  0  2  0  0  0
    2.1974  -10.3677    0.0000 C   0  0  1  0  0  0
    3.6745  -10.1061    0.0000 C   0  0  2  0  0  0
    4.1864   -8.6961    0.0000 O   0  0
    4.6377  -11.2570    0.0000 C   0  0
    4.1237  -12.6662    0.0000 O   0  0
    1.8561  -11.3076    0.0000 O   0  0
   -0.2446   -9.4810    0.0000 O   0  0
    0.7792   -6.6611    0.0000 O   0  0
    4.7619   -4.2522    0.0000 C   0  0
    5.1955   -4.0033    0.0000 C   0  0
    9.0747   -1.7628    0.0000 C   0  0
   10.3839    0.0139    0.0000 C   0  0
   10.4048    1.4866    0.0000 O   0  0
   10.4065    2.9874    0.0000 C   0  0  1  0  0  0
   11.7048    3.7387    0.0000 C   0  0  1  0  0  0
   11.7034    5.2387    0.0000 C   0  0  2  0  0  0
   10.4037    5.9875    0.0000 C   0  0  1  0  0  0
    9.1053    5.2363    0.0000 C   0  0  2  0  0  0
    9.1067    3.7363    0.0000 O   0  0
    7.8064    5.9882    0.0000 C   0  0
    7.8072    7.4882    0.0000 O   0  0
    6.5068    5.2393    0.0000 O   0  0
   10.4023    7.4875    0.0000 O   0  0
   13.0018    5.9899    0.0000 O   0  0
   13.0046    2.9900    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  2  1  0
 11 12  1  6
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 10  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 19 20  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 21 24  1  0
 21 25  1  0
 18 26  1  6
 26 27  2  0
 26 28  1  0
 29 28  1  6
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 29  1  0
 33 35  1  6
 35 36  1  0
 32 37  1  1
 31 38  1  6
 30 39  1  1
 15 40  1  1
 10 41  1  6
  6 42  1  0
  6 43  1  0
  5 44  1  6
 45 44  1  6
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 45  1  0
 49 51  1  6
 51 52  2  0
 51 53  1  0
 48 54  1  1
 47 55  1  6
 46 56  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24409

> <plate>
PLATE 013

> <well>
A2

> <supplier_cmpd_name>
Chikusetsusaponin IVa

> <ctcr_id>
11815

> <supplier_cmpd_id>
T3863

> <smiles>
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]1([C@@H]2CC=C2[C@]1(CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C)(C)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Chikusetsusaponin iva","Calenduloside F",51415-02-2,51415022,"Chikusetsu saponin iva",Chikusetsusaponin-IVa,ChikusetsusaponinIVa,UNII-T3FU6ZPR5V,UNIIT3FU6ZPR5V,T3FU6ZPR5V,CHEBI:67977,"Chikusetsu sap
onin a",SCHEMBL2987898,CHEMBL1095348,HY-N0818,HYN0818,s9116,ZINC85643466,AKOS03751467,T3863,"Chikusetsusaponin IVa"}

> <pdid>
PD052576

> <targets>
{AMPK}

> <classes>
{"PI3K/Akt/mTOR signaling"}

> <pubchem_cids>
{13909684}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  7  6  0  0  0  0            999 V2000
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  0
    2.6000   -1.5000    0.0000 N   0  0
    5.1992    0.0004    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  1  7  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24410

> <plate>
PLATE 013

> <well>
A3

> <supplier_cmpd_name>
cysteine

> <ctcr_id>
11348

> <supplier_cmpd_id>
T2O2721

> <smiles>
C(C(C(=O)O)N)S

> <pd_targets>
{SLC7A11,GOT1,GOT2,CARS1,CARS2,CPA1,FFP,MAPT,TDP1,LMNA}

> <pathway_gtopdb>
{Transporter,Enzyme,"Electrochemical transporter",Transferase,Ligase,"SLC superfamily of solute carriers","SLC03 and SLC07 families of heteromeric amino acid transporters (HATs)","SLC07 Cationic amino
 acid transporter/glycoprotein-associated family","Other cytosolic protein",Protease,"Metallo protease","Metallo protease MC clan","Metallo protease M14A subfamily","Other nuclear protein",Hydrolase}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC3 and SLC7 families of heteromeric amino acid transporters (HATs)","SLC7 family",Enzymes,"Peptidases and proteinases","MC: Metallo (M) Peptidases
","M14: Carboxypeptidase A"}

> <pathway_reactome>
{"Transport of small molecules",Metabolism,"Metabolism of proteins","SLC-mediated transmembrane transport","Metabolism of amino acids and derivatives",Translation,"Transport of inorganic cations/anion
s and amino acids/oligopeptides","Sulfur amino acid metabolism","tRNA Aminoacylation","Amino acid transport across the plasma membrane","Methionine salvage pathway","Degradation of cysteine and homocy
steine","Cytosolic tRNA aminoacylation","Mitochondrial tRNA aminoacylation","Neuronal System","Transmission across Chemical Synapses","Neurotransmitter receptors and postsynaptic signal transmission",
"Activation of NMDA receptors and postsynaptic events","Post NMDA receptor activation events","Activation of AMPK downstream of NMDARs","DNA Repair","Cell Cycle","DNA Double-Strand Break Repair",Mitot
ic,"Nonhomologous End-Joining (NHEJ)","M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{CARS,CARS2,CBS,CDO-1,CDO1,CSAD,CTH,GCLC,GCLM,GOT1,GSS,MGMT,NFS1,SLC19A3}

> <broad_moa>
{}

> <synonyms>
{DL-Cysteine,DLCysteine,3374-22-9,3374229,cysteine,"2-Amino-3-mercaptopropanoic acid","2Amino3mercaptopropanoic acid",DL-Cystein,DLCystein,"2-amino-3-sulfanylpropanoic acid","2amino3sulfanylpropanoic 
acid","CYSTEINE, DL-","CYSTEINE, DL","cysteinyl radical",MFCD00004881,"2-Amino-3-mercaptopropionic acid","2Amino3mercaptopropionic acid","(+/-)-2-Amino-3-mercaptopropionic acid","(+/)2Amino3mercaptopr
opionic acid",H-Cys-OH,HCysOH,T2O2721}

> <pdid>
PD007726

> <targets>
{"Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{594}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 14 15  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 O   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  2  1  0
 14  7  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24411

> <plate>
PLATE 013

> <well>
A4

> <supplier_cmpd_name>
4-Methylesculetin

> <ctcr_id>
986

> <supplier_cmpd_id>
TJS0338

> <smiles>
CC1=CC(=O)Oc2cc(O)c(O)cc12

> <pd_targets>
{HPGD,HSD17B10,KDM4E,AKR1B1,CYP3A4,THRB,ALDH1A1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Transcription factor",Oxidoreductase,Eraser,Protease,"Cytochrome P450","Nuclear receptor","Lysine demethylase","Cysteine protease","Cytochrome P450 family 3","Nuclear h
ormone receptor subfamily 1","Jumonji domain-containing","Cysteine protease CA clan","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group A","Cysteine protease C1A family","Cytochro
me P450 3A4","Nuclear hormone receptor subfamily 1 group A member 2"}

> <pathway_chembl>
{Enzymes,Receptors,"Eicosanoid turnover","Chromatin modifying enzymes","1.-.-.- Oxidoreductases","Cytochrome P450","Nuclear hormone receptors","Prostaglandin synthases","1.14.11.- Histone demethylases
","CYP3 family","1A. Thyroid hormone receptors"}

> <pathway_reactome>
{Metabolism,"Metabolism of proteins","Metabolism of lipids","Metabolism of amino acids and derivatives","Post-translational protein modification","Biological oxidations","Biosynthesis of specialized p
roresolving mediators (SPMs)","Branched-chain amino acid catabolism","Metabolism of steroids",SUMOylation,"Phase I - Functionalization of compounds","Biosynthesis of DHA-derived SPMs","Metabolism of s
teroid hormones","SUMO E3 ligases SUMOylate target proteins","Ethanol oxidation","Biosynthesis of D-series resolvins","Pregnenolone biosynthesis","Biosynthesis of maresins","SUMOylation of intracellul
ar receptors","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{METHYLESCULETI,KBioGR_002330,KBioGR002330,KBioGR-002330,"KBioGR 002330",KBioSS_001509,KBioSS001509,KBioSS-001509,"KBioSS 001509",4-Methylesculetin,4Methylesculetin,529-84-0,529840,"6,7-DIHYDROXY-4-ME
THYLCOUMARIN","6,7DIHYDROXY4METHYLCOUMARIN","6,7-Dihydroxy-4-methyl-2H-chromen-2-one","6,7Dihydroxy4methyl2Hchromen2one",Methylesculetin,4-Methylaesculetin,4Methylaesculetin,4-Methylesculetol,4Methyle
sculetol,"4-Methyl-6,7-dihydroxycoumarin","4Methyl6,7dihydroxycoumarin",6,7-dihydroxy-4-meth,7dihydroxy4meth,TJS0338,1500729,4-METHYLESCULETIN}

> <pdid>
PD001611

> <targets>
{Glutathione Peroxidase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{5319502}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 14 15  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -5.1953   -1.5031    0.0000 C   0  0
   -5.1932   -3.0031    0.0000 O   0  0
   -6.4957   -0.7554    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11  4  1  0
  8 12  1  0
 12 13  2  0
 12 14  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24412

> <plate>
PLATE 013

> <well>
A5

> <supplier_cmpd_name>
Coumarin-3-carboxylic acid

> <ctcr_id>
12240

> <supplier_cmpd_id>
TJS0339

> <smiles>
C1=CC=C2C(=C1)C=C(C(=O)O2)C(=O)O

> <pd_targets>
{CA1,RORC,CA15,CA9,CA3,AMPC,CA6,MAOB,CA13,CA7,CA4,CA12,CA5A,CA5B,CA14,TSHR,GPR35}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Membrane receptor",Lyase,"Nuclear receptor",Hydrolase,Oxidoreductase,"Family A G protein-coupled receptor","Nuclear hormone receptor subfamily 1","Peptide receptor (fam
ily A GPCR)","Small molecule receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group F","Glycohormone receptor","Carboxylic acid receptor","Nuclear hormone receptor subfamily 1 group F m
ember 3","Kynurenic acid receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Carbonic anhydrases","Nuclear hormone receptors","Catecholamine turnover","G protein-coupled receptors","1F. Retinoic acid-related orphans","Glycoprotein hormone receptors","Orphan
 and other 7TM receptors","Class A Orphans"}

> <pathway_reactome>
{"Immune System","Gene expression (Transcription)","Cellular responses to external stimuli",Metabolism,"Transport of small molecules",Disease,"Signal Transduction","Cytokine Signaling in Immune system
","RNA Polymerase II Transcription","Cellular responses to stress","Reversible hydration of carbon dioxide","Biological oxidations","O2/CO2 exchange in erythrocytes","Infectious disease","Signaling by
 GPCR","Signaling by Interleukins","Generic Transcription Pathway","Cellular response to hypoxia","Phase I - Functionalization of compounds","Erythrocytes take up carbon dioxide and release oxygen","L
eishmania infection","GPCR ligand binding","Interleukin-12 family signaling","Transcriptional regulation by RUNX3","Regulation of gene expression by Hypoxia-inducible Factor","Amine Oxidase reactions"
,"Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","Interleukin-12 signaling","RUNX3 Regulates Immune Response and Cell Migration","Biogenic amines are oxidatively deami
nated to aldehydes by MAOA and MAOB","Anti-inflammatory response favouring Leishmania parasite infection","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","ADORA2B 
mediated anti-inflammatory cytokines production"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"OUMARIN3CARBOXYLIC ACI","Coumarin-3-carboxylic acid","Coumarin3carboxylic acid",531-81-7,531817,"2-Oxo-2H-chromene-3-carboxylic acid","2Oxo2Hchromene3carboxylic acid",3-Carboxycoumarin,3Carboxycouma
rin,"2-Oxochromene-3-carboxylic acid","2Oxochromene3carboxylic acid","2-Oxobenzopyran-3-carboxylic acid","2Oxobenzopyran3carboxylic acid","2-Oxo-2H-1-benzopyran-3-carboxylic acid","2Oxo2H1benzopyran3c
arboxylic acid",2H-1-BENZOPYRAN-3-C,2H1BENZOPYRAN3C,TJS0339}

> <pdid>
PD088063

> <targets>
{VEGFR}

> <classes>
{Angiogenesis}

> <pubchem_cids>
{10752}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 12 13  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.5532    4.4223    0.0000 O   0  0
   -0.3115    2.9665    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12  5  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24413

> <plate>
PLATE 013

> <well>
A6

> <supplier_cmpd_name>
Coixol

> <ctcr_id>
12895

> <supplier_cmpd_id>
T2S2108

> <smiles>
COC1=CC2=C(C=C1)NC(=O)O2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Coixol,532-91-2,532912,6-Methoxy-2-benzoxazolinone,6Methoxy2benzoxazolinone,MBOA,6-METHOXYBENZO(D)OXAZOL-2(3H)-ONE,6METHOXYBENZO(D)OXAZOL2(3H)ONE,6-Methoxybenzoxazolinone,6Methoxybenzoxazolinone,6-MB
OA,6MBOA,"6-methoxy-3H-1,3-benzoxazol-2-one","6methoxy3H1,3benzoxazol2one",6-Methoxy-2(3H)-benzoxazolone,6Methoxy2(3H)benzoxazolone,"2(3H)-Benzoxazolone, 6-methoxy-","2(3H)Benzoxazolone, 6methoxy","2-
BENZOXAZOLINONE, 6-METHOXY-","2BENZOXAZOLINONE, 6METHOXY",T2S2108}

> <pdid>
PD063927

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{10772}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2997    3.7504    0.0000 C   0  0
    1.3007    5.2504    0.0000 F   0  0
    2.5985    3.0000    0.0000 F   0  0
    2.5991    4.4998    0.0000 F   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  6  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  3
 12  3  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24414

> <plate>
PLATE 013

> <well>
A7

> <supplier_cmpd_name>
7-Amino-4-(trifluoromethyl)coumarin

> <ctcr_id>
12046

> <supplier_cmpd_id>
TJS0341

> <smiles>
C1=CC2=C(C=C1N)OC(=O)C=C2C(F)(F)F

> <pd_targets>
{HSD17B10,LEF,GAA,CASP7,ALDH1A1,CASP1,NPSR1,SRC,KDM4E,ATM,IMPA1,KMT2A,MEN1,TLR9,HPGD,BLA(TEM-2)}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Epigenetic regulator",Oxidoreductase,Protease,Hydrolase,"Family A G protein-coupled receptor",Kinase,Eraser,Reader,"Toll-like and Il-1 receptors","Metallo protease","Cyste
ine protease","Peptide receptor (family A GPCR)","Protein Kinase","Lysine demethylase",Bromodomain,"Metallo protease MAE clan","Cysteine protease CD clan","Short peptide receptor (family A GPCR)","TK 
protein kinase group","Jumonji domain-containing","Atypical protein kinase group","Metallo protease M34 family","Cysteine protease C14 family","Neuropeptide receptor","Tyrosine protein kinase Src fami
ly","Atypical protein kinase PIKK family"}

> <pathway_chembl>
{Enzymes,Receptors,"3.2.1.- Glycosidases","Peptidases and proteinases","G protein-coupled receptors","Catalytic receptors","Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","Inositol phosphate turn
over","Eicosanoid turnover","CD: Cysteine (C) Peptidases","Neuropeptide S receptor","Receptor kinases","1.14.11.- Histone demethylases",Atypical,"Inositol monophosphatase","Pattern recognition recepto
rs","Prostaglandin synthases","C14: Caspase","TK: Tyrosine kinase","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Toll-like receptor family","Non-receptor tyrosine kinases (nRTKs)","
Other PIKK family kinases","Src family"}

> <pathway_reactome>
{Metabolism,Disease,"Programmed Cell Death","Gene expression (Transcription)","Signal Transduction","Cell Cycle","Immune System","Metabolism of amino acids and derivatives","Infectious disease","Disea
ses of metabolism",Apoptosis,"Biological oxidations","RNA Polymerase II Transcription","Signaling by Receptor Tyrosine Kinases","Cell Cycle Checkpoints","Inositol phosphate metabolism","Innate Immune 
System","Metabolism of lipids","Branched-chain amino acid catabolism","Uptake and actions of bacterial toxins","Diseases of carbohydrate metabolism","Intrinsic Pathway for Apoptosis","Phase I - Functi
onalization of compounds","Generic Transcription Pathway","Leishmania infection","Signaling by NTRKs","G1/S DNA Damage Checkpoints","Synthesis of IP2",IP,"and Ins in the cytosol","Toll-like Receptor C
ascades","Biosynthesis of specialized proresolving mediators (SPMs)","Uptake and function of anthrax toxins","Glycogen storage diseases","Apoptotic factor-mediated response","Ethanol oxidation","Trans
criptional Regulation by TP53","Leishmania parasite growth and survival","Signaling by NTRK1 (TRKA)","p53-Dependent G1/S DNA damage checkpoint","Toll Like Receptor 7/8 (TLR7/8) Cascade","Biosynthesis 
of DHA-derived SPMs","Glycogen storage disease type II (GAA)","Cytochrome c-mediated apoptotic response","TP53 Regulates Transcription of Cell Death Genes","Anti-inflammatory response favouring Leishm
ania parasite infection","Signalling to ERKs","p53-Dependent G1 DNA Damage Response","MyD88 dependent cascade initiated on endosome","Biosynthesis of D-series resolvins","Activation of caspases throug
h apoptosome-mediated cleavage","TP53 Regulates Transcription of Caspase Activators and Caspases","ADORA2B mediated anti-inflammatory cytokines production","Signalling to RAS","Stabilization of p53","
TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation","p38MAPK events","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{351815,53518-15-3,53518153,"Coumarin 151",7-Amino-4-(trifluoromethyl)coumarin,7Amino4(trifluoromethyl)coumarin,7-Amino-4-trifluoromethylcoumarin,7Amino4trifluoromethylcoumarin,7-Amino-4-(trifluoromet
hyl)-2H-chromen-2-one,7Amino4(trifluoromethyl)2Hchromen2one,"2H-1-Benzopyran-2-one, 7-amino-4-(trifluoromethyl)-","2H1Benzopyran2one, 7amino4(trifluoromethyl)",7-amino-4-(trifluoromethyl)chromen-2-one
,7amino4(trifluoromethyl)chromen2one,7-Amino-,7Amino,TJS0341}

> <pdid>
PD086990

> <targets>
{HTR1E}

> <classes>
{"GPCR/G Protein"}

> <pubchem_cids>
{100641}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 14 15  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
  5 13  1  0
 13 14  2  0
 14  2  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24415

> <plate>
PLATE 013

> <well>
A8

> <supplier_cmpd_name>
Deoxyarbutin

> <ctcr_id>
127

> <supplier_cmpd_id>
T6463

> <smiles>
Oc1ccc(OC2CCCCO2)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"tyrosinase inhibitor"}

> <synonyms>
{ARBUTI,Deoxyarbutin,53936-56-4,53936564,4-((Tetrahydro-2H-pyran-2-yl)oxy)phenol,4((Tetrahydro2Hpyran2yl)oxy)phenol,4-(oxan-2-yloxy)phenol,4(oxan2yloxy)phenol,"Tetrahydropyranyloxy phenol",4-(Tetrahyd
ro-2H-pyran-2-yloxy)phenol,4(Tetrahydro2Hpyran2yloxy)phenol,"Phenol, 4-((tetrahydro-2H-pyran-2-yl)oxy)-","Phenol, 4((tetrahydro2Hpyran2yl)oxy)",4-((2-Tetrahydropyranyl)oxy)phenol,4((2Tetrahydropyranyl
)oxy)phenol,MFCD099709,T6463,S4132}

> <pdid>
PD010428

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{11745519}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 16 15  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1991    0.0004    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24416

> <plate>
PLATE 013

> <well>
A9

> <supplier_cmpd_name>
Myristic acid

> <ctcr_id>
13266

> <supplier_cmpd_id>
T3949

> <smiles>
O=C(O)CCCCCCCCCCCCC

> <pd_targets>
{FFAR4,FFAR1,LEF,PPARA,PPARD,PPARG,GPR84,TLR2,TSHR,ALDH1A1,SLC22A6,SLC22A8,FABP5,FABP2,FABP4,ACHE,FABP3,OR51E2,SLC22A20,ALOX15,KMT2A,MEN1,HSD17B10,FFAR3,FFAR2,RORC,AKR1B1}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Transcription factor",Protease,"Family A G protein-coupled receptor","Nuclear receptor","Toll-like and Il-1 receptors","Cysteine protease","Small molecule receptor (family
 A GPCR)","Metallo protease","Nuclear hormone receptor subfamily 1","Cysteine protease CA clan","Lipid-like ligand receptor (family A GPCR)","Metallo protease MAE clan","Nuclear hormone receptor subfa
mily 1 group C","Cysteine protease C1A family","Free fatty acid receptor","Metallo protease M34 family","Nuclear hormone receptor subfamily 1 group C member 1","Nuclear hormone receptor subfamily 1 gr
oup C member 2","Nuclear hormone receptor subfamily 1 group C member 3",Transporter,Oxidoreductase,"Electrochemical transporter","Peptide receptor (family A GPCR)","SLC superfamily of solute carriers"
,"Glycohormone receptor","SLC22 family of organic cation and anion transporters","Auxiliary transport protein","Unclassified protein","Fatty acid binding protein family",Hydrolase,"Epigenetic regulato
r",Reader,Bromodomain,"Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Nuclear hormone receptors","Catalytic receptors","Free fatty acid receptors","1C. Peroxisome proliferator-activated receptors","Orphan and other 7TM receptors
","Pattern recognition receptors","Class A Orphans","Toll-like receptor family",Transporters,"SLC superfamily of solute carriers","Glycoprotein hormone receptors","SLC22 family of organic cation and a
nion transporters","Organic anion transporters (OATs)","Other protein targets",Enzymes,"Fatty acid-binding proteins","Acetylcholine turnover","Orphan or poorly characterized SLC22 family members","Eic
osanoid turnover",Lipoxygenases,"1F. Retinoic acid-related orphans","1.-.-.- Oxidoreductases"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,Disease,"Gene expression (Transcription)","Immune System","Signaling by GPCR","Integration of energy metabolism","Infectious disease","Metabolism of lipids","The citr
ic acid (TCA) cycle and respiratory electron transport","RNA Polymerase II Transcription","Innate Immune System","GPCR ligand binding","Regulation of insulin secretion","Uptake and actions of bacteria
l toxins","Metabolism of steroids","Pyruvate metabolism and Citric Acid (TCA) cycle","Generic Transcription Pathway","Leishmania infection","Toll-like Receptor Cascades","Class A/1 (Rhodopsin-like rec
eptors)","Free fatty acids regulate insulin secretion","Uptake and function of anthrax toxins","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Pyruvate metabolism","Transcriptional Regulati
on by MECP2","Leishmania parasite growth and survival","Toll Like Receptor 2 (TLR2) Cascade","Free fatty acid receptors","Fatty Acids bound to GPR40 (FFAR1) regulate insulin secretion","Activation of 
gene expression by SREBF (SREBP)","Regulation of pyruvate dehydrogenase (PDH) complex","MECP2 regulates transcription factors","Anti-inflammatory response favouring Leishmania parasite infection","Tol
l Like Receptor TLR6:TLR2 Cascade","ADORA2B mediated anti-inflammatory cytokines production","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","Transport of small molecules","Biological oxidatio
ns","SLC-mediated transmembrane transport","Phase I - Functionalization of compounds","Transport of bile salts and organic acids","metal ions and amine compounds","Ethanol oxidation","Organic cation/a
nion/zwitterion transport","Organic anion transport","Triglyceride metabolism","Phospholipid metabolism","GPCR downstream signalling","Triglyceride catabolism","Glycerophospholipid biosynthesis","G al
pha (s) signalling events","Synthesis of PC","Olfactory Signaling Pathway","Metabolism of amino acids and derivatives","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain amino
 acid catabolism","Biosynthesis of DPA-derived SPMs","Biosynthesis of DPAn-3 SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins","Transcriptional regulation by RUNX3","RUNX3 Regulates Immu
ne Response and Cell Migration","Metabolism of steroid hormones","Pregnenolone biosynthesis"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"YRISTIC ACI","Tetradecanoic acid","MYRISTIC ACID",544-63-8,544638,"n-Tetradecanoic acid","nTetradecanoic acid",Crodacid,"n-Tetradecoic acid","nTetradecoic acid","1-Tridecanecarboxylic acid","1Tridec
anecarboxylic acid","n-Tetradecan-1-oic acid","nTetradecan1oic acid","Hydrofol acid 1495","Univol U 316S","Emery 655",Myristinsaeure,Myristate,tetradecoi}

> <pdid>
PD156167

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{11005}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    5.1937   -3.0093    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2570    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11  6  1  0
  9 12  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24417

> <plate>
PLATE 013

> <well>
A10

> <supplier_cmpd_name>
Raspberry ketone

> <ctcr_id>
12910

> <supplier_cmpd_id>
T2S0633

> <smiles>
CC(=O)CCC1=CC=C(C=C1)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{4-(4-Hydroxyphenyl)-2-butanone,4(4Hydroxyphenyl)2butanone,"Raspberry ketone",5471-51-2,5471512,4-(4-Hydroxyphenyl)butan-2-one,4(4Hydroxyphenyl)butan2one,Frambinone,Oxyphenalon,Rheosmin,4-Hydroxybenzy
lacetone,4Hydroxybenzylacetone,4-(p-Hydroxyphenyl)-2-butanone,4(pHydroxyphenyl)2butanone,"2-Butanone, 4-(4-hydroxyphenyl)-","2Butanone, 4(4hydroxyphenyl)",Betuligenol,p-Hydroxybe,pHydroxybe,T2S0633}

> <pdid>
PD087280

> <targets>
{Others,PPAR}

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

> <pubchem_cids>
{21648}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 14 15  0  0  0  0            999 V2000
    7.3532   -3.3675    0.0000 C   0  0
    6.3509   -2.2515    0.0000 C   0  0
    4.8823   -2.5608    0.0000 C   0  0
    3.8794   -1.4442    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.6923   -4.0811    0.0000 O   0  0
    1.8032   -3.1233    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11  6  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14  5  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24418

> <plate>
PLATE 013

> <well>
A11

> <supplier_cmpd_name>
n-Butylidenephthalide

> <ctcr_id>
13498

> <supplier_cmpd_id>
T3S2072

> <smiles>
CCCC=C1C2=CC=CC=C2C(=O)O1

> <pd_targets>
{TRPA1}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Transient receptor potential channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Transient Receptor Potential channels"}

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

> <broad_targets>
{}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{BUTYLIDENEPHTHALID,3-Butylidenephthalide,3Butylidenephthalide,Butylidenephthalide,551-08-6,551086,"1(3H)-ISOBENZOFURANONE, 3-BUTYLIDENE-","1(3H)ISOBENZOFURANONE, 3BUTYLIDENE","3-Butylidene phthalide"
,"3Butylidene phthalide",(Z)-3-Butylidenephthalide,(Z)3Butylidenephthalide,cis-Butylidenephthalide;(Z)-Butylidenephthalide,cisButylidenephthalide;(Z)Butylidenephthalide,(3E)-3-butylidene-2-benzofuran-
1-one,(3E)3butylidene2benzofuran1one,AKOS02,T3S2072,n-Butylidenephthalide}

> <pdid>
PD070136

> <targets>
{¦Á-glucosidase,Parasite}

> <classes>
{Metabolism,Anti-infection}

> <pubchem_cids>
{62368}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 10  9  0  0  0  0            999 V2000
    2.6000   -1.5000    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.4992    0.7496    0.0000 O   0  0
    5.2000   -1.5000    0.0000 O   0  0
    3.9000    2.2500    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24419

> <plate>
PLATE 013

> <well>
B2

> <supplier_cmpd_name>
(4S)-4-Hydroxy-L-isoleucine

> <ctcr_id>
12130

> <supplier_cmpd_id>
T2P2919

> <smiles>
CC(C(C)O)C(C(=O)O)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{INS}

> <broad_moa>
{"insulin sensitizer"}

> <synonyms>
{4S)4HYDROXYLISOLEUCIN,"2-amino-4-hydroxy-3-methylpentanoic acid","2amino4hydroxy3methylpentanoic acid","(2R,3R,4R)-2-Amino-4-hydroxy-3-methylpentanoic acid","(2R,3R,4R)2Amino4hydroxy3methylpentanoic 
acid",NSC605134,"(2S,3R,4S)-4-hydroxy-L-isoleucine","(2S,3R,4S)4hydroxyLisoleucine","Quararibea lactone",(4S)-4-hydroxyisoleucine,(4S)4hydroxyisoleucine,D-Xylo-form,DXyloform,SCHEMBL52747,BCP34295,LMF
A,T2P2919,(4S)-4-Hydroxy-L-isoleucine}

> <pdid>
PD062680

> <targets>
{PI3K}

> <classes>
{"PI3K/Akt/mTOR signaling"}

> <pubchem_cids>
{354197}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 20 20  0  0  0  0            999 V2000
    7.7794  -12.0187    0.0000 C   0  0
    7.7815  -10.5187    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3032    3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 12  1  0
 15 18  1  0
 14 19  1  0
 19 20  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24420

> <plate>
PLATE 013

> <well>
B3

> <supplier_cmpd_name>
6-Shogaol

> <ctcr_id>
13426

> <supplier_cmpd_id>
T6S1699

> <smiles>
CCCCCC=CC(=O)CCC1=CC(=C(C=C1)O)OC

> <pd_targets>
{TRPV1,CYP3A4,CYP2D6,CYP1A2,CYP2C9,CYP2E1,LTA4H,CYP2B6,CYP2C8,ALOX5,CYP2C19,CYP2A6,TRPA1,HTR1A}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Membrane receptor","Voltage-gated ion channel","Cytochrome P450",Protease,Oxidoreductase,"Family A G protein-coupled receptor","Transient receptor potential channel","Cytochrome
 P450 family 3","Cytochrome P450 family 2","Cytochrome P450 family 1","Metallo protease","Small molecule receptor (family A GPCR)","Cytochrome P450 family 3A","Cytochrome P450 family 2D","Cytochrome P
450 family 1A","Cytochrome P450 family 2C","Cytochrome P450 family 2E","Metallo protease MAE clan","Cytochrome P450 family 2B","Cytochrome P450 family 2A","Monoamine receptor","Cytochrome P450 3A4","C
ytochrome P450 2D6","Cytochrome P450 1A1","Cytochrome P450 2C9","Cytochrome P450 2E1","Metallo protease M1 family","Cytochrome P450 2B6","Cytochrome P450 2C8","Cytochrome P450 2C19","Cytochrome P450 2
A6","Serotonin receptor"}

> <pathway_chembl>
{"Ion channels",Enzymes,Receptors,"Voltage-gated ion channels","Cytochrome P450","Peptidases and proteinases","Eicosanoid turnover","G protein-coupled receptors","Transient Receptor Potential channels
","CYP3 family","CYP2 family: drug metabolising subset","CYP1 family","MA: Metallo (M) Peptidases",Lipoxygenases,"5-Hydroxytryptamine receptors","M1: Aminopeptidase N"}

> <pathway_reactome>
{"Transport of small molecules",Metabolism,"Signal Transduction","Ion channel transport","Metabolism of lipids","Biological oxidations","Signaling by GPCR","Stimuli-sensing channels","Biosynthesis of 
specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","GPCR ligand binding","TRP channels","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate t
ype","Biosynthesis of DPA-derived SPMs","Class A/1 (Rhodopsin-like receptors)","Biosynthesis of maresins",Xenobiotics,"Biosynthesis of aspirin-triggered D-series resolvins","Biosynthesis of DPAn-3 SPM
s","Amine ligand-binding receptors","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of DPAn-3-derived 13-series 
resolvins","Serotonin receptors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SHOGAO,(6)-Shogaol;6-Shogaol,(6)Shogaol;6Shogaol,trans-6-Shogaol;(E)-(6)-Shogaol,trans6Shogaol;(E)(6)Shogaol,"4-DECEN-3-ONE, 1-(4-HYDROXY-3-METHOXYPHENYL)-","4DECEN3ONE, 1(4HYDROXY3METHOXYPHENYL)",AC
MC-20m6zb,ACMC20m6zb,"(6)-shogaol pound>>Shogaol","(6)shogaol pound>>Shogaol","4-Decen-3-one, 1-(4-hydroxy-3-methoxyphenyl)-, (4Z)-","4Decen3one, 1(4hydroxy3methoxyphenyl), (4Z)",DTXSID10873727,HMS387
4F13,BCP29765,CS0012,AKOS0,T6S1699,6-Shogaol}

> <pdid>
PD017264

> <targets>
{LOX}

> <classes>
{Metabolism,Immunology/Inflammation}

> <pubchem_cids>
{11152}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  5  4  0  0  0  0            999 V2000
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  0
    3.8993    0.7496    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  1  5  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24421

> <plate>
PLATE 013

> <well>
B4

> <supplier_cmpd_name>
glycine

> <ctcr_id>
11349

> <supplier_cmpd_id>
T2O2728

> <smiles>
C(C(=O)O)N

> <pd_targets>
{G6PD,GRIN1,GRIN2A,GRIN2B,GRIN2C,GRIN2D,GRIN3A,GRIN3B,SLC6A9,GLRA1,OR51E2,GPRC6A,GCAT,ALAS1,ALAS2,GARS1,BAAT,GPR18,GSS,GLYAT,GLYATL2,GLYATL1,AGXT,GNMT,GATM}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase,"Ion channel",Transporter,"Unclassified protein","Membrane receptor","Ligand-gated ion channel","Electrochemical transporter","Family C G protein-coupled receptor",Hydrolase,"Fa
mily A G protein-coupled receptor",Transferase,"Ionotropic glutamate receptor","SLC superfamily of solute carriers","Glycine receptor","NMDA receptor","SLC06 neurotransmitter transporter family"}

> <pathway_chembl>
{Transporters,"Ion channels",Receptors,Enzymes,"SLC superfamily of solute carriers","Ligand-gated ion channels","G protein-coupled receptors","L-Arginine turnover","SLC6 neurotransmitter transporter f
amily","Ionotropic glutamate receptors","Glycine receptors","Orphan and other 7TM receptors","Arginine:glycine amidinotransferase","Glycine transporter subfamily","Class C Orphans","Class A Orphans"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional Regulation by TP53","TP53 Regulates Metabolic Genes","Transport of small molecules
","Neuronal System","Signal Transduction",Metabolism,"Metabolism of proteins","SLC-mediated transmembrane transport","Transmission across Chemical Synapses","Signaling by GPCR","Metabolism of amino ac
ids and derivatives","Metabolism of lipids","Metabolism of porphyrins",Translation,"Biological oxidations","Transport of bile salts and organic acids","metal ions and amine compounds","Neurotransmitte
r receptors and postsynaptic signal transmission","GPCR downstream signalling","Threonine catabolism","Regulation of lipid metabolism by PPARalpha","Heme biosynthesis","tRNA Aminoacylation","Metabolis
m of steroids","Phase II - Conjugation of compounds","Glyoxylate metabolism and glycine degradation","Selenoamino acid metabolism","Creatine metabolism","Na+/Cl- dependent neurotransmitter transporter
s","Activation of NMDA receptors and postsynaptic events","G alpha (s) signalling events","G alpha (q) signalling events","PPARA activates gene expression","Cytosolic tRNA aminoacylation","Bile acid a
nd bile salt metabolism","G alpha (i) signalling events","Glutathione conjugation","Amino Acid conjugation","Metabolism of ingested SeMet",Sec,"MeSec into H2Se","Post NMDA receptor activation events",
"Olfactory Signaling Pathway","Synthesis of bile acids and bile salts","Glutathione synthesis and recycling","Conjugation of carboxylic acids","Assembly and cell surface presentation of NMDA receptors
","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Long-term potentiation","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Conjugation of ben
zoate with glycine","Ras activation upon Ca2+ influx through NMDA receptor"}

> <broad_targets>
{AGXT,AGXT2,ALAS1,ALAS2,BAAT,GARS,GATM,GCAT,GCSH,GLDC,GLRA1,GLRA2,GLRA3,GLRB,GLYAT,GLYATL1,GLYATL2,GNMT,GPR18,GPRC6A,GRIN1,GRIN2A,GRIN2B,GRIN2C,GRIN2D,GRIN3B,GSS,PIPOX,SHMT1,SHMT2,SLC32A1,SLC36A1,SLC6
A5,SLC6A9}

> <broad_moa>
{"glutamate receptor antagonist"}

> <synonyms>
{glycine,"2-Aminoacetic acid",56-40-6,"aminoacetic acid",Glycocoll,"Aminoethanoic acid",Glycolixir,Padil,Glycosthene,Aciport,Glicoamin,L-Glycine,H-Gly-OH,"Hampshire glycine",Amitone,Leimzucker,"Acetic
 acid, amino-",Aminoazijnzuur,"Glycine, non-medical","Sucre de gelatine",Gyn-hydralin,"GLY (IUPAC abbrev)",polyglycine,Glycinum,Corilin,"Glycinum (INN-Latin)","Glicina (INN-Spanish)","Glycine (INN)","
glycyl radical",Glyzin,"FEMA No. 3287",gly,"Acide aminoacetique (INN-French)","Acido aminoacetico (INN-Spanish)","Acidum aminoaceticum (INN-Latin)","CCRIS 5915","HSDB 495",AI3-04085,"amino-Acetic acid
",UNII-TE7660XO1C,MFCD00008131,"NSC 25936",(14C)glycine,CHEMBL773,"Glycine iron sulphate (1:1)",TE7660XO1C,25718-94-9,CHEBI:15428,2-aminoaceticacid,AZD-4282,NSC25936,Athenon,NSC-25936,NCGC00024503-01,
Glicina,DSSTox_CID_667,"Glycine, free base","Polyglycine II","Acido aminoacetico","Acide aminoacetique",DSSTox_RID_75720,DSSTox_GSID_20667,"Acidum aminoaceticum","Glycine, 99, ACS reagent","Glycine, 9
9+, for analysis",Glykokoll,Aminoessigsaeure,Hgly,CAS-56-40-6,"Glycine, labeled with carbon-14","Glycine (USP:INN)","GLYCINE 1.5 IN PLASTIC CONTAINER","EINECS 200-272-2",H2N-CH2-COOH,"AMINOACETIC ACID
 1.5 IN PLASTIC CONTAINER","Glycine, homopolymer (VAN)",Aminoethanoate,amino-Acetate,2-aminoacetate,Glycine;,"glycine USP","Glycine Technical",glycine-13c,(3H)glycine,"Glycine, EP/USP",H-Gly,L-Gly,Gly
-CO,Gly-OH,"L-Glycine,(S)",(14C)-glycine,"Corilin (Salt/Mix)",112898-03-0,"Glycine 1 M solution",PubChem18924,Tocris-0219,"Glycine (H-Gly-OH)",NH2CH2COOH,"Glycine, >=99","Glycine (JP17/USP)","Glycine,
 99, FCC","Glycine-1,2-13C2",Biomol-NT_000195,bmse000089,bmse000977,"WLN: Z1VQ","EC 200-272-2",H-(15N)Gly-OH,Gly-253,GTPL727,AB-131/40217813,"GLYCINE, (2-3H)","Glycine, Electrophoresis Grade",BPBio1_0
01222,GTPL4084,GTPL4635,N(C)C(O)=O,DTXSID9020667,BDBM18133,"Buffer Concentrate, pH 11.01",AZD4282,"Glycine, >=99.0 (NT)","Glycine, 98.5-101.5",Pharmakon1600-01300021,"2-Aminoacetic acid;Aminoacetic ac
id",BCP25965,CS-B1641,HY-Y0966,ZINC4658552,"Glycine, ACS reagent, >=98.5",Tox21_113575,2-amino-1-$l^(1)-oxidanylethanone,ANW-32505,"Glycine, 99, natural, FCC, FG",NSC760120,s4821,STL194276,"Glycine, p
urum, >=98.5 (NT)","Glycine, tested according to Ph.Eur.",AKOS000119626,"Glycine, for electrophoresis, >=99",Tox21_113575_1,AM81781,CCG-266010,DB00145,MCULE-2415764032,NSC-760120,"Glycine, BioUltra, >
=99.0 (NT)","Glycine, BioXtra, >=99 (titration)","Glycine, SAJ special grade, >=99.0",NCGC00024503-02,NCGC00024503-03,18875-39-3,AK-77854,BP-31024,"Glycine, Vetec(TM) reagent grade, 98","Glycine, 0.2M
 buffer solution, pH 2.5","Glycine, 0.2M buffer solution, pH 3.0","Glycine, 0.2M buffer solution, pH 3.5",DB-029870,FT-0600491,FT-0669038,G0099,G0317,"Glycine, ReagentPlus(R), >=99 (HPLC)",A20662,C000
37,D00011,M-6155,M03001,L001246,Q620730,SR-01000597729,"Glycine, certified reference material, TraceCERT(R)",Q-201300,SR-01000597729-1,Q27115084,B72BA06C-60E9-4A83-A24A-A2D7F465BB65,F2191-0197,"Glycin
e, European Pharmacopoeia (EP) Reference Standard",Z955123660,"Glycine, BioUltra, for molecular biology, >=99.0 (NT)","UNII-0O72R8RF8A component DHMQDGOQFOQNFH-UHFFFAOYSA-N","Glycine, United States Ph
armacopeia (USP) Reference Standard","Glycine, Pharmaceutical Secondary Standard; Certified Reference Material","Tris-tricine buffer; Tris-glycine buffer;Tris glycine buffer concentrate",21931-03-3,T2
O2728}

> <pdid>
PD007399

> <targets>
{"Endogenous Metabolite",iGluR}

> <classes>
{"Membrane Transporter/Ion Channel","Metabolic Enzyme/Protease",Neuroscience}

> <pubchem_cids>
{750}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  6  5  0  0  1  0            999 V2000
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0  2  0  0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.8993    0.7496    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24422

> <plate>
PLATE 013

> <well>
B5

> <supplier_cmpd_name>
alanine

> <ctcr_id>
12210

> <supplier_cmpd_id>
TJO2729

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

> <pd_targets>
{HCAR1,TDP1,GPRC6A,ABAT,TP53,GRIN1,GRIN2A,GRIN2B,GRIN2C,GRIN2D,GRIN3A,GRIN3B,CYP1A2,FFP,NCE103}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Carboxylic acid receptor","Hydroxycarboxylic acid receptor",Enzyme,Hydrolase,"Family C G protein-c
oupled receptor",Transferase,"Transcription factor","Ion channel","Ligand-gated ion channel","Cytochrome P450","Ionotropic glutamate receptor","Cytochrome P450 family 1","NMDA receptor","Cytochrome P4
50 family 1A","Cytochrome P450 1A1",Lyase}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Hydroxycarboxylic acid receptors",Enzymes,"GABA turnover","Orphan and other 7TM receptors","Class C Orphans","Ion channels","Cytochrome P450","Ligand-gated io
n channels","CYP1 family","Ionotropic glutamate receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Hydroxycarboxylic acid-binding receptors","DNA Repair","Neuronal System","DNA Double-Strand Bre
ak Repair","Transmission across Chemical Synapses","Nonhomologous End-Joining (NHEJ)","GPCR downstream signalling","Neurotransmitter release cycle","G alpha (q) signalling events","GABA synthesis",rel
ease,"reuptake and degradation","Degradation of GABA","Cell Cycle","Cell Cycle Checkpoints","G1/S DNA Damage Checkpoints","p53-Dependent G1/S DNA damage checkpoint","p53-Dependent G1 DNA Damage Respon
se","Stabilization of p53","Autodegradation of the E3 ubiquitin ligase COP1",Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Neurotransmitter receptors and postsynaptic 
signal transmission","Cytochrome P450 - arranged by substrate type","Activation of NMDA receptors and postsynaptic events",Xenobiotics,"Post NMDA receptor activation events","Aromatic amines can be N-
hydroxylated or N-dealkylated by CYP1A2","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Ras activation upon Ca2+ influx through NMDA receptor"}

> <broad_targets>
{AARS,AARS2,ABAT,AGXT,AGXT2,GPRC6A,GPT,GPT2,KYNU,NFS1,PHYKPL,SLC1A4,SLC36A1,SLC7A8}

> <broad_moa>
{}

> <synonyms>
{"(+)LACTIC ACI","(+) LACTIC ACI",UNII-W92NDP347A,UNIIW92NDP347A,"UNII W92NDP347A",L(+)-2-Hydroxypropionsaeure,L(+)2Hydroxypropionsaeure,"L(+) 2 Hydroxypropionsaeure","L-Lactic acid","LLactic acid","L
 Lactic acid",79-33-4,79334,"79 33 4",T4811,T4845,TJO2729,D-Alanine,"L-(+)-Lactic acid",alanine}

> <pdid>
PD007416

> <targets>
{"Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{107689}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  7  6  0  0  0  0            999 V2000
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  0
    2.6000   -1.5000    0.0000 N   0  0
    5.1992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  1  7  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24423

> <plate>
PLATE 013

> <well>
B6

> <supplier_cmpd_name>
serine

> <ctcr_id>
11350

> <supplier_cmpd_id>
T2O2730

> <smiles>
C(C(C(=O)O)N)O

> <pd_targets>
{LMNA,BLM,SLC7A10,GRIN1,GRIN2A,GRIN2B,GRIN2C,GRIN2D,GRIN3A,GRIN3B,CHRM1,CYP1A2,BCHE,LEF,FFP,KDM4E,GGT1,ACHE,SLC1A5,GPRC6A}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,"Unclassified protein","Ion channel","Ligand-gated ion channel","Ionotropic glutamate receptor","NMDA receptor","Membrane receptor","Epigenetic regulator",Transporter,"
Family A G protein-coupled receptor","Cytochrome P450",Hydrolase,Protease,Transferase,Eraser,"Family C G protein-coupled receptor","Small molecule receptor (family A GPCR)","Cytochrome P450 family 1",
"Metallo protease","Lysine demethylase","Monoamine receptor","Cytochrome P450 family 1A","Metallo protease MAE clan","Jumonji domain-containing","Acetylcholine receptor","Cytochrome P450 1A1","Metallo
 protease M34 family"}

> <pathway_chembl>
{Transporters,"Ion channels","SLC superfamily of solute carriers","Ligand-gated ion channels","SLC3 and SLC7 families of heteromeric amino acid transporters (HATs)","Ionotropic glutamate receptors","S
LC7 family",Receptors,Enzymes,"G protein-coupled receptors","Cytochrome P450","Acetylcholine turnover","Chromatin modifying enzymes","Acetylcholine receptors (muscarinic)","CYP1 family","1.14.11.- His
tone demethylases","Orphan and other 7TM receptors","Class C Orphans"}

> <pathway_reactome>
{"Cell Cycle","DNA Repair","Transport of small molecules","Neuronal System",Mitotic,"DNA Double-Strand Break Repair","SLC-mediated transmembrane transport","Transmission across Chemical Synapses","M P
hase","Homology Directed Repair","Transport of inorganic cations/anions and amino acids/oligopeptides","Neurotransmitter receptors and postsynaptic signal transmission","Mitotic Metaphase and Anaphase
","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Amino acid transport across the plasma membrane","Activation of NMDA receptors and postsynaptic events","Mitotic Anapha
se","HDR through Homologous Recombination (HRR)","Post NMDA receptor activation events","Nuclear Envelope (NE) Reassembly","Homologous DNA Pairing and Strand Exchange","CREB1 phosphorylation through N
MDA receptor-mediated activation of RAS signaling","Long-term potentiation","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange","Ras act
ivation upon Ca2+ influx through NMDA receptor","Signal Transduction",Metabolism,Disease,"Signaling by GPCR","Biological oxidations","Metabolism of lipids","Infectious disease","GPCR ligand binding","
Phase I - Functionalization of compounds","Phospholipid metabolism","Uptake and actions of bacterial toxins","Leishmania infection","GPCR downstream signalling","Class A/1 (Rhodopsin-like receptors)",
"Cytochrome P450 - arranged by substrate type","Glycerophospholipid biosynthesis","Uptake and function of anthrax toxins","Leishmania parasite growth and survival","G alpha (q) signalling events","Ami
ne ligand-binding receptors",Xenobiotics,"Synthesis of PC","Anti-inflammatory response favouring Leishmania parasite infection","Muscarinic acetylcholine receptors","Aromatic amines can be N-hydroxyla
ted or N-dealkylated by CYP1A2","LTC4-CYSLTR mediated IL4 production"}

> <broad_targets>
{GLRA1,GRIN1,GRIN2A,GRIN2B,GRIN2C,GRIN2D,SERPINB3}

> <broad_moa>
{"glutamate receptor agonist"}

> <synonyms>
{DL-Serine,DLSerine,302-84-1,302841,"2-Amino-3-hydroxypropanoic acid","2Amino3hydroxypropanoic acid","Serine DL-form","Serine DLform",H-DL-Ser-OH,HDLSerOH,"SERINE, (L)","Serine, DL-","Serine, DL",H-D-
Ser-OH,HDSerOH,MFCD00064223,serin,3-Hydroxyalanine,3Hydroxyalanine,"2-Amino-3-hydroxy-propionic acid","2Amino3hydroxypropionic acid",6898-95-9,6898959,"(+/-)-2-Amino-3-hydroxypropionic acid","(+/)2Ami
no3hydroxypropionic acid",L-Seri,LSeri,T2O2730,serine}

> <pdid>
PD002617

> <targets>
{"Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{617}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  9  8  0  0  0  0            999 V2000
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  0
    2.6000   -1.5000    0.0000 N   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.4992    0.7496    0.0000 O   0  0
    5.2000   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  1  7  1  0
  7  8  2  0
  7  9  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24424

> <plate>
PLATE 013

> <well>
B7

> <supplier_cmpd_name>
L-Aspartic acid

> <ctcr_id>
11351

> <supplier_cmpd_id>
T2O2731

> <smiles>
C(C(C(=O)O)N)C(=O)O

> <pd_targets>
{GRIN1,GRIN2A,GRIN2B,GRIN2C,GRIN2D,GRIN3A,GRIN3B,FFP,LMNA,ALDH1A1,BLM,CYP1A2,SLC1A2,LEF,DAPA,SLC1A1,SLC1A6,SLC1A3,ASNS,PAICS,ADSS1,ADSS2,TSHR,NAHY,AMPC,PKD2L1}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Other nuclear protein",Transporter,"Unclassified protein","Ligand-gated ion channel",Transferase,Oxidoreductase,"Cytochrome P450","Electrochemical transporter",Protease,Ligase,"
Ionotropic glutamate receptor","Cytochrome P450 family 1","SLC superfamily of solute carriers","Metallo protease","NMDA receptor","Cytochrome P450 family 1A","SLC01 family of amino acid transporters",
"Metallo protease MAE clan","Cytochrome P450 1A1","Metallo protease M34 family","Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Glycohormone receptor",Hyd
rolase}

> <pathway_chembl>
{"Ion channels",Enzymes,Transporters,"Ligand-gated ion channels","Cytochrome P450","SLC superfamily of solute carriers","Ionotropic glutamate receptors","CYP1 family","SLC1 family of amino acid transp
orters","Glutamate transporter subfamily",Receptors,"G protein-coupled receptors","Glycoprotein hormone receptors","Voltage-gated ion channels","Transient Receptor Potential channels"}

> <pathway_reactome>
{"Cell Cycle","Neuronal System",Metabolism,"DNA Repair",Disease,"Metabolism of proteins",Mitotic,"Transmission across Chemical Synapses","Biological oxidations","DNA Double-Strand Break Repair","Infec
tious disease","Disorders of transmembrane transporters","Unfolded Protein Response (UPR)","Metabolism of nucleotides","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Phas
e I - Functionalization of compounds","Homology Directed Repair","Neurotransmitter release cycle","Uptake and actions of bacterial toxins","SLC transporter disorders","PERK regulates gene expression",
"Nucleobase biosynthesis","Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","HDR through Homologous Recombination (HRR) or Single Strand Annea
ling (SSA)","Cytochrome P450 - arranged by substrate type","Glutamate Neurotransmitter Release Cycle","Uptake and function of anthrax toxins","Defective SLC1A1 is implicated in schizophrenia 18 (SCZD1
8) and dicarboxylic aminoaciduria (DCBXA)","Defective SLC1A3 causes episodic ataxia 6 (EA6)","ATF4 activates genes in response to endoplasmic reticulum  stress","Purine ribonucleoside monophosphate bi
osynthesis","Mitotic Anaphase","Post NMDA receptor activation events","HDR through Homologous Recombination (HRR)",Xenobiotics,"Nuclear Envelope (NE) Reassembly","CREB1 phosphorylation through NMDA re
ceptor-mediated activation of RAS signaling","Homologous DNA Pairing and Strand Exchange","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Long-term potentiation","Initiation of Nuc
lear Envelope (NE) Reformation","Ras activation upon Ca2+ influx through NMDA receptor","Presynaptic phase of homologous DNA pairing and strand exchange","Leishmania infection","Leishmania parasite gr
owth and survival","Anti-inflammatory response favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{PKD2L1}

> <broad_moa>
{}

> <synonyms>
{"ASPARTIC ACI","DL-ASPARTIC ACID","DLASPARTIC ACID",617-45-8,617458,"2-aminobutanedioic acid","2aminobutanedioic acid","DL-Aminosuccinic acid","DLAminosuccinic acid","DL-Asparagic acid","DLAsparagic 
acid","Aspartic acid, DL-","Aspartic acid, DL",DL-Asp-OH,DLAspOH,"2-aminosuccinic acid","2aminosuccinic acid","(+-)-Aspartic acid","(+)Aspartic acid","(R,S)-Aspartic acid","(R,S)Aspartic acid",H-DL-As
p-OH,HDLAspOH,"Aminosuccinic acid",MFCD00063,T2S0850,T4885,T4838,T2O2731,"Malic acid","D-Aspartic acid","L-(-)-Malic acid","L-Aspartic acid"}

> <pdid>
PD002813

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{424}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 10  9  0  0  0  0            999 V2000
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7992    0.0004    0.0000 O   0  0
    6.5000    2.2500    0.0000 O   0  0
    5.2000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  1  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24425

> <plate>
PLATE 013

> <well>
B8

> <supplier_cmpd_name>
glutamic acid

> <ctcr_id>
11352

> <supplier_cmpd_id>
T2A2497

> <smiles>
C(CC(=O)O)C(C(=O)O)N

> <pd_targets>
{FFP,CYP3A4,GRIN1,MURI,GRM5,GRM2,GRM6,GRIK2,GRIK1,GRIK3,GRM1,GRM3,GRM4,GRIK4,GRIK5,GRIA2,GRM8,GRIA4,PKM,LEF,CYP1A2,GRIA1,CHRM1,TGR,NFO,GRIN2A,GRIN2B,GRIN2C,GRIN2D,GRIN3A,GRIN3B,GRIA3,GSR,ADORA3,SLC1A2
,SLC1A1,GRM7,SLC1A6,SLC1A3,GCLC,GLUD2,GIG18,GPT2,KDM4A,KDM4C,KDM2A}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Membrane receptor",Transferase,"Cytochrome P450","Ligand-gated ion channel",Isomerase,"Family C G protein-coupled receptor",Protease,"Family A G protein-coupled receptor","Cytoc
hrome P450 family 3","Ionotropic glutamate receptor","Small molecule receptor (family C GPCR)","Metallo protease","Cytochrome P450 family 1","Small molecule receptor (family A GPCR)","Cytochrome P450 
family 3A","NMDA receptor","Neurotransmitter receptor (family C GPCR)","Kainate receptor","AMPA receptor","Metallo protease MAE clan","Cytochrome P450 family 1A","Monoamine receptor","Cytochrome P450 
3A4","Metabotropic glutamate receptor","Metallo protease M34 family","Cytochrome P450 1A1","Acetylcholine receptor",Transporter,Hydrolase,Oxidoreductase,"Electrochemical transporter",Ligase,"SLC super
family of solute carriers","Nucleotide-like receptor (family A GPCR)","SLC01 family of amino acid transporters","Adenosine receptor","Epigenetic regulator",Eraser,"Lysine demethylase","Jumonji domain-
containing"}

> <pathway_chembl>
{Enzymes,"Ion channels",Receptors,"Cytochrome P450","Ligand-gated ion channels","G protein-coupled receptors","2.7.1.40 Pyruvate kinases","CYP3 family","Ionotropic glutamate receptors","Metabotropic g
lutamate receptors","CYP1 family","Acetylcholine receptors (muscarinic)",Transporters,"1.-.-.- Oxidoreductases","SLC superfamily of solute carriers","Adenosine receptors","SLC1 family of amino acid tr
ansporters","Glutamate transporter subfamily","Chromatin modifying enzymes","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{Metabolism,"Neuronal System","Signal Transduction",Disease,"Metabolism of proteins","Metabolism of lipids","Transmission across Chemical Synapses","Signaling by GPCR","Metabolism of carbohydrates","I
nfectious disease","Biological oxidations","Post-translational protein modification","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal tra
nsmission","GPCR downstream signalling","Glucose metabolism","Uptake and actions of bacterial toxins","Phase I - Functionalization of compounds","Asparagine N-linked glycosylation","GPCR ligand bindin
g","Biosynthesis of DHA-derived SPMs","Activation of NMDA receptors and postsynaptic events","G alpha (q) signalling events","G alpha (i) signalling events","Activation of kainate receptors upon gluta
mate binding","Glutamate binding","activation of AMPA receptors and synaptic plasticity",Glycolysis,"Uptake and function of anthrax toxins","Cytochrome P450 - arranged by substrate type","Transport to
 the Golgi and subsequent modification","Class A/1 (Rhodopsin-like receptors)","Biosynthesis of maresins","Post NMDA receptor activation events","Ionotropic activity of kainate receptors","Trafficking
 of AMPA receptors",Xenobiotics,"ER to Golgi Anterograde Transport","Amine ligand-binding receptors","Biosynthesis of maresin-like SPMs","CREB1 phosphorylation through NMDA receptor-mediated activatio
n of RAS signaling","Activation of Ca-permeable Kainate Receptor","Long-term potentiation","Trafficking of GluR2-containing AMPA receptors","Aromatic amines can be N-hydroxylated or N-dealkylated by C
YP1A2","Cargo concentration in the ER","Muscarinic acetylcholine receptors","Ras activation upon Ca2+ influx through NMDA receptor","Gene expression (Transcription)","RNA Polymerase II Transcription",
"Disorders of transmembrane transporters","Metabolism of amino acids and derivatives","Generic Transcription Pathway","Neurotransmitter release cycle","SLC transporter disorders","Phase II - Conjugati
on of compounds","Glutamate and glutamine metabolism","Alanine metabolism","Transcriptional Regulation by TP53","Glutamate Neurotransmitter Release Cycle","Defective SLC1A1 is implicated in schizophre
nia 18 (SCZD18) and dicarboxylic aminoaciduria (DCBXA)","Defective SLC1A3 causes episodic ataxia 6 (EA6)","Glutathione conjugation","TP53 Regulates Metabolic Genes","Nucleotide-like (purinergic) recep
tors","Glutathione synthesis and recycling","Adenosine P1 receptors","DNA Repair","Chromatin organization","DNA Double-Strand Break Repair","Signaling by Rho GTPases","Chromatin modifying enzymes","DN
A Double Strand Break Response","RHO GTPase Effectors","HDMs demethylate histones","Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks","RHO GTPa
ses activate PKNs","Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3"}

> <broad_targets>
{AADAT,AASS,ABAT,ALDH18A1,ASNS,BCAT1,BCAT2,CCBL2,DNPEP,EARS2,ENPEP,EPRS,FOLH1,FPGS,FTCD,GAD1,GAD2,GATB,GCLC,GCLM,GGCX,GLS,GLS2,GLUD1,GLUD2,GLUL,GMPS,GOT1,GOT2,GPT,GPT2,GRIA1,GRIA2,GRIA3,GRIA4,GRID1,GR
ID2,GRIK1,GRIK2,GRIK3,GRIK4,GRIK5,GRIN1,GRIN2A,GRIN2B,GRIN2C,GRIN2D,GRIN3A,GRIN3B,GRM1,GRM2,GRM3,GRM4,GRM6,GRM7,GRM8,LGSN,NADSYN1,NAGS,OPLAH,PFAS,PGCP,PSAT1,SLC1A1,SLC1A2,SLC1A3,SLC1A6,SLC1A7,SLC25A18
,SLC25A22,SLC7A11,TAT}

> <broad_moa>
{"glutamate receptor agonist"}

> <synonyms>
{"DL-Glutamic acid","DLGlutamic acid",617-65-2,617652,"2-aminopentanedioic acid","2aminopentanedioic acid","GLUTAMIC ACID","Glutamic acid, DL-","Glutamic acid, DL","Glutamic acid DL-form","Glutamic ac
id DLform",H-DL-Glu-OH,HDLGluOH,DL-Glu,DLGlu,"NSC 9967",Glutaminsaeure,H-DL-Glu-OH.H2O,HDLGluOH.H2O,glutamate,MFCD00063113,Glutaminol,"poly(glutamic acid)",2-Ami,2Ami,T2A2497,"glutamic acid"}

> <pdid>
PD007903

> <targets>
{"Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{611}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 10  9  0  0  0  0            999 V2000
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 N   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0992    0.7496    0.0000 O   0  0
    7.7999   -1.5000    0.0000 O   0  0
    6.5000    2.2500    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24426

> <plate>
PLATE 013

> <well>
B9

> <supplier_cmpd_name>
lysine

> <ctcr_id>
11353

> <supplier_cmpd_id>
T2A2498

> <smiles>
C(CCN)CC(C(=O)O)N

> <pd_targets>
{GSR,GPRC6A,LMNA}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Oxidoreductase,"Family C G protein-coupled receptor","Other nuclear protein"}

> <pathway_chembl>
{Enzymes,Receptors,"1.-.-.- Oxidoreductases","G protein-coupled receptors","Orphan and other 7TM receptors","Class C Orphans"}

> <pathway_reactome>
{"Gene expression (Transcription)","Signal Transduction","RNA Polymerase II Transcription","Signaling by GPCR","Generic Transcription Pathway","GPCR downstream signalling","Transcriptional Regulation 
by TP53","G alpha (q) signalling events","TP53 Regulates Metabolic Genes","Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiat
ion of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{GPRC6A,KARS,SLC7A1,SLC7A2,SLC7A3,SLC7A4}

> <broad_moa>
{"serotonin receptor agonist"}

> <synonyms>
{DL-Lysine,DLLysine,70-54-2,70542,"2,6-diaminohexanoic acid","2,6diaminohexanoic acid",H-DL-Lys-OH,HDLLysOH,"Lysine, DL-","Lysine, DL",CHEBI:25094,"L-Lysine base","LLysine base",MFCD00064432,"Lysine m
onohydrochloride",Poly-D-lysine,PolyDlysine,Poly-L-lysine,PolyLlysine,"Lysine #",(RS)-Lysine,(RS)Lysine,(+-)-Lysine,(+)Lysine,"4,4,5,5-tetradeuterolysine","4,4,5,5tetradeuterolysine",endolysin,polylys
,T2A2498,lysine}

> <pdid>
PD006188

> <targets>
{"herpes simplex virus"}

> <classes>
{Microbiology&virology}

> <pubchem_cids>
{866}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 14 13  0  0  0  0            999 V2000
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  0
    2.6000   -1.5000    0.0000 N   0  0
    5.2000    0.0000    0.0000 S   0  0
    6.5000    0.7500    0.0000 S   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6992    0.7496    0.0000 O   0  0
   10.3999   -1.5000    0.0000 O   0  0
    9.0999    2.2500    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24427

> <plate>
PLATE 013

> <well>
B10

> <supplier_cmpd_name>
cystine

> <ctcr_id>
11354

> <supplier_cmpd_id>
T2O2733

> <smiles>
C(C(C(=O)O)N)SSCC(C(=O)O)N

> <pd_targets>
{RORC}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3"}

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

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX3","RUNX3 Regulates Immune Response and Cell Migration"}

> <broad_targets>
{CTNS,SLC3A1,SLC7A11,SLC7A9}

> <broad_moa>
{}

> <synonyms>
{DL-CYSTINE,DLCYSTINE,cystine,923-32-0,923320,"3,3'-disulfanediylbis(2-aminopropanoic acid)","3,3'disulfanediylbis(2aminopropanoic acid)",Dicysteine,"Cystine acid",Cystin,"Cysteine disulfide",(H-Cys-O
H),(HCysOH),"Cystine, L-","Cystine, L",NSC13203,"2-amino-3-((2-amino-2-carboxyethyl)disulfanyl)propanoic acid","2amino3((2amino2carboxyethyl)disulfanyl)propanoic acid",MFCD00084652,(-)-Cyst,()Cyst,T2O
2733}

> <pdid>
PD010209

> <targets>
{Antioxidant}

> <classes>
{oxidation-reduction}

> <pubchem_cids>
{595}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 20 19  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   20.7998    0.0000    0.0000 C   0  0
   22.0998    0.7500    0.0000 C   0  0
   23.3991    0.0004    0.0000 O   0  0
   22.0998    2.2500    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24428

> <plate>
PLATE 013

> <well>
B11

> <supplier_cmpd_name>
Stearic acid

> <ctcr_id>
11355

> <supplier_cmpd_id>
T2P2923

> <smiles>
CCCCCCCCCCCCCCCCCC(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"stearic acid","Octadecanoic acid",57-11-4,57114,"Stearophanic acid","n-Octadecanoic acid","nOctadecanoic acid","Cetylacetic acid","Pearl stearic","Stearex Beads",Octadecansaeure,Stearinsaeure,Vanico
l,"1-Heptadecanecarboxylic acid","1Heptadecanecarboxylic acid","Century 1240","Industrene R",Glyc,T3379,T4775,T3949,T2P2923,T4855,T2908,T6873,T4903,T3946,T3947,T3945,"Decanoic Acid","Arachidic acid","
Myristic acid","Stearic acid","Tricosanoic acid","Palmitic acid","Lauric Acid","Heptadecanoic acid","Caprylic acid","Nonanoic acid","Heptanoic acid"}

> <pdid>
PD156167

> <targets>
{"Tyrosine Phosphatase 1B"}

> <classes>
{Proteases/Proteasome}

> <pubchem_cids>
{5281}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 37 39  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    1.3170    2.2180    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -3.8964    0.7545    0.0000 O   0  0
   -5.2003   -1.4932    0.0000 C   0  0
   -6.4990   -0.7410    0.0000 C   0  0
   -7.8003   -1.4887    0.0000 C   0  0
   -9.0994   -0.7388    0.0000 C   0  0
  -10.3984   -1.4887    0.0000 C   0  0
  -10.3985   -2.9887    0.0000 C   0  0
  -11.6975   -3.7387    0.0000 O   0  0
   -9.0994   -3.7388    0.0000 C   0  0
   -9.0995   -5.2388    0.0000 O   0  0
   -7.8004   -2.9888    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6016   -2.9971    0.0000 O   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -2.6109   -7.4996    0.0000 C   0  0
   -3.9099   -8.2497    0.0000 C   0  0
   -3.9099   -9.7497    0.0000 C   0  0
   -2.6109  -10.4997    0.0000 C   0  0
   -2.6110  -11.9997    0.0000 O   0  0
   -1.3119   -9.7497    0.0000 C   0  0
   -0.0128  -10.4998    0.0000 O   0  0
   -1.3118   -8.2497    0.0000 C   0  0
   -1.2999    2.2084    0.0000 C   0  0
   -1.2998    3.7084    0.0000 O   0  0
   -2.5993    1.4590    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 13  1  0
  7 21  1  0
 21  2  1  0
 21 22  1  6
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  2  0
 34 27  1  0
  4 35  1  0
 35 36  1  0
 35 37  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24429

> <plate>
PLATE 013

> <well>
C2

> <supplier_cmpd_name>
4,5-Dicaffeoylquinic acid

> <ctcr_id>
12401

> <supplier_cmpd_id>
T2S1158

> <smiles>
O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H]1OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O

> <pd_targets>
{POL}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"SOCHLOROGENIC ACID","Isochlorogenic acid C",57378-72-0,57378720,"4,5-Di-O-caffeoylquinic acid","4,5DiOcaffeoylquinic acid","4,5-Dicaffeoylquinic acid","4,5Dicaffeoylquinic acid",UNII-E57A0DKE0B,UNII
E57A0DKE0B,E57A0DKE0B,"3,4-DICQA","3,4DICQA","4,5-DCQA","4,5DCQA",CHEMBL177126,MFCD10566623,NSC-649410,NSC649410,"Isochlorogenic acid b",89886-30-6,89886306,4,5-dicaffeoyl,5dicaffeoyl}

> <pdid>
PD012055

> <targets>
{Antioxidant}

> <classes>
{oxidation-reduction}

> <pubchem_cids>
{6474309}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 37 40  0  0  0  0            999 V2000
    7.9621    2.6108    0.0000 C   0  0
    6.4621    2.6077    0.0000 C   0  0
    5.7135    1.3069    0.0000 C   0  0
    6.4658    0.0092    0.0000 C   0  0
    4.2127    1.3039    0.0000 C   0  0
    3.4605    2.6016    0.0000 O   0  0
    3.4641    0.0031    0.0000 O   0  0
    1.9598    0.0000    0.0000 C   0  0
    1.3858    1.3858    0.0000 C   0  0
    2.5767    2.3012    0.0000 C   0  0
    2.3809    3.7883    0.0000 C   0  0
    0.9951    4.3623    0.0000 C   0  0
   -0.1949    3.4492    0.0000 C   0  0
    0.0000    1.9598    0.0000 C   0  0
   -1.3858    1.3858    0.0000 C   0  0
   -2.3012    2.5767    0.0000 C   0  0
   -3.7883    2.3809    0.0000 C   0  0
   -4.3623    0.9951    0.0000 C   0  0
   -3.4492   -0.1949    0.0000 C   0  0
   -1.9598    0.0000    0.0000 C   0  0
   -1.3858   -1.3858    0.0000 C   0  0
    0.0000   -1.9598    0.0000 C   0  0
    1.3858   -1.3858    0.0000 C   0  0
    0.9468   -2.8201    0.0000 C   0  0
    2.8202   -0.9469    0.0000 O   0  0
    0.0000   -3.4598    0.0000 C   0  0
   -5.8569    1.1125    0.0000 O   0  0
   -6.2071    2.5710    0.0000 C   0  0
   -4.9282    3.3548    0.0000 O   0  0
   -2.2399    4.0763    0.0000 O   0  0
   -3.5068    4.8795    0.0000 C   0  0
   -1.5799    4.0274    0.0000 O   0  0
   -1.7724    5.5150    0.0000 C   0  0
    0.7961    5.8499    0.0000 O   0  0
   -0.5905    6.4220    0.0000 C   0  0
    3.5735    4.6995    0.0000 O   0  0
    4.9585    4.1236    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14  9  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 15  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23  8  1  0
 23 24  1  0
 23 25  1  0
 22 26  1  0
 18 27  1  0
 27 28  1  0
 28 29  1  0
 29 17  1  0
 16 30  1  0
 30 31  1  0
 13 32  1  0
 32 33  1  0
 12 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24430

> <plate>
PLATE 013

> <well>
C3

> <supplier_cmpd_name>
Schisantherin B

> <ctcr_id>
13001

> <supplier_cmpd_id>
T6S1918

> <smiles>
CC=C(C)C(=O)OC1C2=CC(=C(C(=C2C3=C(C4=C(C=C3CC(C1(C)O)C)OCO4)OC)OC)OC)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Schisantherin B","Schisantherin C","Schisanwilsonin I",58546-55-7,58546557,64938-51-8,64938518,1181216-84-1,1181216841,FT-0775351,FT0775351,T6S1918}

> <pdid>
PD086957

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{558009}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 20 20  0  0  0  0            999 V2000
   16.5854    4.2382    0.0000 C   0  0
   15.5667    3.1372    0.0000 C   0  0
   14.1029    3.4682    0.0000 C   0  0
   13.0836    2.3665    0.0000 C   0  0
   11.6197    2.6975    0.0000 C   0  0
   10.6004    1.5959    0.0000 C   0  0
    9.1366    1.9269    0.0000 C   0  0
    8.1173    0.8252    0.0000 C   0  0
    6.6534    1.1562    0.0000 C   0  0
    5.6342    0.0546    0.0000 C   0  0
    4.1703    0.3856    0.0000 C   0  0
    3.1510   -0.7161    0.0000 C   0  0
    1.6852   -0.3846    0.0000 N   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.4008   -2.9088    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 13  1  0
 19 20  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24431

> <plate>
PLATE 013

> <well>
C4

> <supplier_cmpd_name>
Laurocapram

> <ctcr_id>
13761

> <supplier_cmpd_id>
T2A2509

> <smiles>
CCCCCCCCCCCCN1CCCCCC1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{Laurocapram,59227-89-3,59227893,N-Dodecylcaprolactam,NDodecylcaprolactam,1-dodecylazepan-2-one,1dodecylazepan2one,Azone,"2H-Azepin-2-one, 1-dodecylhexahydro-","2HAzepin2one, 1dodecylhexahydro",1-Dode
cylazacycloheptan-2-one,1Dodecylazacycloheptan2one,UNII-1F3X9DRV9X,UNII1F3X9DRV9X,N-0252,N0252,1F3X9DRV9X,"N-Lauryl caprolactam","NLauryl caprolactam",Tranzone,"Laurocapramum (Latin)","Caswell No.",T2
A2509}

> <pdid>
PD062614

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{42981}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  9  8  0  0  1  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 S   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0  2  0  0  0
    5.2000   -1.5000    0.0000 N   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 O   0  0
    7.7992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  1  0
  7  9  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24432

> <plate>
PLATE 013

> <well>
C5

> <supplier_cmpd_name>
methionine

> <ctcr_id>
12188

> <supplier_cmpd_id>
TJO2742

> <smiles>
CSCC[C@H](N)C(O)=O

> <pd_targets>
{LUXS}

> <pathway_gtopdb>
{Enzyme,Lyase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{METAP2}

> <broad_moa>
{}

> <synonyms>
{METHIONIN,L-methionine,Lmethionine,AB0008395,DB-029971,DB029971,"L-Methionine, BioUltra, >=99.5 (NT)","LMethionine, BioUltra, >=99.5 (NT)",988-EP0930075A1,988EP0930075A1,988-EP1441224A2,988EP1441224A
2,988-EP2269610A2,988EP2269610A2,988-EP2269977A2,988EP2269977A2,988-EP2269978A2,988EP2269978A2,988-EP2269979A1,988EP2269979A1,988-EP2269985A2,988EP2269985A2,988-EP2269989A1,988EP2269989A1,988-EP226999
0A1,988EP2269990A1,988-EP2269991A2,988EP2269991A2,988-EP22699,988EP22699,T4844,TJO2742,L-Methionine,methionine}

> <pdid>
PD006557

> <targets>
{"Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{6137}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 24 27  0  0  0  0            999 V2000
   -4.5387   -3.6501    0.0000 C   0  0
   -4.5382   -2.1501    0.0000 C   0  0
   -5.8373   -1.4002    0.0000 C   0  0
   -3.2400   -1.4000    0.0000 C   0  0
   -3.2400    0.2500    0.0000 C   0  0
   -1.8100    1.0800    0.0000 C   0  0
   -0.3800    0.2500    0.0000 C   0  0
   -0.3800   -1.4000    0.0000 C   0  0
   -1.8100   -2.2300    0.0000 C   0  0
    1.0300   -2.2300    0.0000 C   0  0
    2.4600   -1.4000    0.0000 C   0  0
    2.4600    0.2500    0.0000 C   0  0
    1.0300    1.0800    0.0000 C   0  0
    1.0300    2.7400    0.0000 C   0  0
    2.4600    3.5600    0.0000 C   0  0
    3.9000    2.7100    0.0000 C   0  0
    3.9000    1.0800    0.0000 C   0  0
    3.8641   -0.4196    0.0000 C   0  0
    5.1814    1.8598    0.0000 C   0  0
    0.7700    0.0500    0.0000 C   0  0
   -0.6380   -0.4674    0.0000 O   0  0
    1.7100   -0.6200    0.0000 O   0  0
   -1.8100    2.5800    0.0000 O   0  0
   -4.5399    0.9985    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  4  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  7  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 17 18  1  0
 17 19  1  0
 13 20  1  0
 20 21  2  0
 20 22  1  0
 22 10  1  0
  6 23  1  0
  5 24  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24433

> <plate>
PLATE 013

> <well>
C6

> <supplier_cmpd_name>
Carnosol

> <ctcr_id>
12803

> <supplier_cmpd_id>
T6S1302

> <smiles>
CC(C)C1=C(C(=C2C(=C1)C3CC4C2(CCCC4(C)C)C(=O)O3)O)O

> <pd_targets>
{FDPS,PTGES,PNLIP}

> <pathway_gtopdb>
{Enzyme,Transferase,Isomerase,Hydrolase}

> <pathway_chembl>
{Enzymes,"Lanosterol biosynthesis pathway","Eicosanoid turnover",Hydrolases,"Prostaglandin synthases"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of vitamins and cofactors","Metabolism of steroids","Fatty acid metabolism","Metabolism of fat-soluble vitamins","Regulation of cholesterol biosynthesis 
by SREBP (SREBF)","Arachidonic acid metabolism","Retinoid metabolism and transport","Activation of gene expression by SREBF (SREBP)","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MEGxp0_001119,MEGxp0001119,MEGxp0-001119,"MEGxp0 001119",SCHEMBL18290355,HMS3649B03,BCP20030,NSC39143,NSC-39143,SMP2_000248,SMP2000248,SMP2-000248,"SMP2 000248",FT-0689376,FT0689376,SR-01000946633,SR
01000946633,SR-01000946633-1,SR010009466331,T6S1302,Carnosol}

> <pdid>
PD020624

> <targets>
{RSK2,Keap1-Nrf2,Ribosomal S6 Kinase (RSK)}

> <classes>
{PI3K/Akt/mTOR signaling,MAPK/ERK Pathway,NF-ºB}

> <pubchem_cids>
{2579}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 13 12  0  0  0  0            999 V2000
    6.3982   -1.8787    0.0000 Cl  0  0
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  7  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24434

> <plate>
PLATE 013

> <well>
C7

> <supplier_cmpd_name>
Synephrine HCl

> <ctcr_id>
3511

> <supplier_cmpd_id>
T6688

> <smiles>
Cl.CNCC(O)c1ccc(O)cc1

> <pd_targets>
{AMPC,THPO,ALDH1A1,BLM,CHRM1,SMN1,HTR1A,NMUR2,HIF1A,CYP2C9}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Membrane receptor","Epigenetic regulator",Hydrolase,Oxidoreductase,"Family A G protein-coupled receptor",Reader,"Small molecule receptor (family A GPCR)","Methyl-lysine
/arginine binding protein","Peptide receptor (family A GPCR)","Monoamine receptor","Tudor domain","Short peptide receptor (family A GPCR)","Acetylcholine receptor","Serotonin receptor","Neuromedin U r
eceptor","Transcription factor","Cytochrome P450","Cytochrome P450 family 2","Cytochrome P450 family 2C","Cytochrome P450 2C9"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Acetylcholine receptors (muscarinic)","5-Hydroxytryptamine receptors","Neuromedin U receptors",Enzymes,"Cytochrome P450","CYP2 family: drug metabolising subse
t"}

> <pathway_reactome>
{Hemostasis,Metabolism,"DNA Repair","Signal Transduction","Metabolism of RNA","Platelet activation","signaling and aggregation","Biological oxidations","DNA Double-Strand Break Repair","Signaling by G
PCR","Metabolism of non-coding RNA","Platelet Aggregation (Plug Formation)","Phase I - Functionalization of compounds","Homology Directed Repair","GPCR ligand binding","snRNP Assembly","Ethanol oxidat
ion","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Class A/1 (Rhodopsin-like receptors)","HDR through Homologous Recombination (HRR)","Amine ligand-binding receptors",
"Peptide ligand-binding receptors","Homologous DNA Pairing and Strand Exchange","Muscarinic acetylcholine receptors","Serotonin receptors","Presynaptic phase of homologous DNA pairing and strand excha
nge","Cellular responses to external stimuli","Cellular responses to stress","Cellular response to hypoxia","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Cytochrome P450 
- arranged by substrate type",Xenobiotics,"CYP2E1 reactions"}

> <broad_targets>
{ADRA1A}

> <broad_moa>
{"adrenergic receptor agonist"}

> <synonyms>
{"Synephrine hydrochloride",5985-28-4,5985284,"Synephrine HCl","4-(1-Hydroxy-2-(methylamino)ethyl)phenol hydrochloride","4(1Hydroxy2(methylamino)ethyl)phenol hydrochloride","Oxedrine hydrochloride","4
-(1-hydroxy-2-(methylamino)ethyl)phenol hydrochloride","4(1hydroxy2(methylamino)ethyl)phenol hydrochloride","Synephrine (hydrochloride)","Synephrine  HCl",MFCD00050,T6688,S2438}

> <pdid>
PD000201

> <targets>
{"Adrenergic Receptor",Others}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{42609626,22302}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 39 42  0  0  0  0            999 V2000
    4.1697    0.3850    0.0000 C   0  0
    3.1510   -0.7161    0.0000 O   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.4008   -2.9088    0.0000 O   0  0
   -3.0384   -1.0351    0.0000 C   0  0
   -4.3899   -0.3843    0.0000 C   0  0
   -4.7237    1.0781    0.0000 C   0  0
   -3.7884    2.2509    0.0000 C   0  0
   -4.5384    3.5512    0.0000 C   0  0
   -3.7884    4.8502    0.0000 C   0  0
   -4.5415    6.1484    0.0000 O   0  0
   -6.0423    6.1463    0.0000 C   0  0
   -6.7879    4.8446    0.0000 O   0  0
   -8.2879    4.8394    0.0000 C   0  0
   -9.0312    3.5356    0.0000 C   0  0
   -8.2748    2.2402    0.0000 O   0  0
   -9.0424    6.1359    0.0000 C   0  0
  -10.5424    6.1307    0.0000 O   0  0
   -8.2969    7.4375    0.0000 C   0  0
   -9.0514    8.7339    0.0000 O   0  0
   -6.7969    7.4427    0.0000 C   0  0
   -6.0515    8.7443    0.0000 O   0  0
   -2.2884    4.8502    0.0000 C   0  0
   -1.5353    6.1484    0.0000 O   0  0
   -0.0353    6.1463    0.0000 C   0  0
   -1.5384    3.5512    0.0000 C   0  0
   -0.0376    3.5549    0.0000 O   0  0
    0.7100    4.8553    0.0000 C   0  0
   -2.2884    2.2509    0.0000 C   0  0
   -3.0425   -2.5379    0.0000 N   0  0
   -4.3438   -3.2856    0.0000 C   0  0
   -5.6410   -2.5325    0.0000 C   0  0
   -4.3478   -4.7856    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9  3  1  0
  9 10  2  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 18  1  0
 27 28  1  0
 16 29  2  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  2  0
 35  6  1  0
 35 14  1  0
 11 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24435

> <plate>
PLATE 013

> <well>
C8

> <supplier_cmpd_name>
Thiocolchicoside

> <ctcr_id>
440

> <supplier_cmpd_id>
T2S1464

> <smiles>
COC1=CC=C2C(=CC1=O)C(CCc3cc(OC4OC(CO)C(O)C(O)C4O)c(OC)c(OC)c23)NC(C)=O

> <pd_targets>
{G6PD,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,GLRA1,TNFSF11}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Secreted protein",Oxidoreductase,"Ligand-gated ion channel","GABA-A receptor","Glycine receptor"}

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

> <pathway_reactome>
{"Gene expression (Transcription)","Neuronal System","Immune System","RNA Polymerase II Transcription","Transmission across Chemical Synapses","Cytokine Signaling in Immune system","Generic Transcript
ion Pathway","Neurotransmitter receptors and postsynaptic signal transmission","TNFR2 non-canonical NF-kB pathway","Transcriptional Regulation by TP53","TNF receptor superfamily (TNFSF) members mediat
ing non-canonical NF-kB pathway","TP53 Regulates Metabolic Genes"}

> <broad_targets>
{GABRA1,GABRB2,GABRG2,GLRA1,GLRB}

> <broad_moa>
{"GABA receptor antagonist"}

> <synonyms>
{NSC32992,477-29-2,477292,NSC624672,"Colchicine EP impurity D",CHEMBL1994730,NSC-32992,NCI60_002885,NCI60002885,NCI60-002885,"NCI60 002885","Benzo(a)heptalen-9(5H)-one,7-dihydro-2,3,10-trimethoxy-","B
enzo(a)heptalen9(5H)one,7dihydro2,3,10trimethoxy",T2S1464,"NSC 32992",Thiocolchicoside,COLCHICOSIDE}

> <pdid>
PD011568

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{233866}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    6.4964    0.7591    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -3.8813   -1.4408    0.0000 C   0  0
   -5.0460   -2.3579    0.0000 C   0  0
   -6.2823   -1.5085    0.0000 C   0  0
   -5.8565   -0.0702    0.0000 C   0  0
   -4.3570   -0.0307    0.0000 O   0  0
   -6.7662    1.1202    0.0000 C   0  0
   -6.1904    2.5053    0.0000 O   0  0
   -7.6962   -2.0093    0.0000 O   0  0
   -4.9973   -3.8571    0.0000 O   0  0
    7.8003   -1.4887    0.0000 C   0  0
    9.0983   -0.7368    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11  6  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 10  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 15  1  0
 18 20  1  0
 20 21  1  0
 17 22  1  0
 16 23  1  0
  2 24  1  0
 24 25  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24436

> <plate>
PLATE 013

> <well>
C9

> <supplier_cmpd_name>
Trans-Zeatin Riboside

> <ctcr_id>
12957

> <supplier_cmpd_id>
TMS2182

> <smiles>
CC(=CCNC1=NC=NC2=C1N=CN2C3C(C(C(O3)CO)O)O)CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"RANSZEATIN RIBOSID",trans-ribosylzeatin,transribosylzeatin,N6-(trans-4-Hydroxy-3-methyl-2-buten-1-yl)adenosine,N6(trans4Hydroxy3methyl2buten1yl)adenosine,n6-(cis-hydroxyisopentenyl)adenosine,n6(cish
ydroxyisopentenyl)adenosine,AK-98723,AK98723,AK317354,FT-0657822,FT0657822,TMS2182,"Trans-Zeatin Riboside"}

> <pdid>
PD087003

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5529}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 20 19  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    7.8014   -1.5008    0.0000 C   0  0
    9.1014   -2.2508    0.0000 C   0  0
    9.1028   -3.7516    0.0000 C   0  0
    7.8042   -4.5041    0.0000 C   0  0
    7.8057   -6.0049    0.0000 C   0  0
    6.5071   -6.7574    0.0000 C   0  0
    5.2057   -6.0099    0.0000 C   0  0
    3.9071   -6.7624    0.0000 C   0  0
    2.6057   -6.0148    0.0000 C   0  0
    1.3071   -6.7673    0.0000 C   0  0
    0.0057   -6.0198    0.0000 C   0  0
    0.0029   -4.5198    0.0000 O   0  0
   -1.2921   -6.7718    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24437

> <plate>
PLATE 013

> <well>
C10

> <supplier_cmpd_name>
Linoleic acid

> <ctcr_id>
13329

> <supplier_cmpd_id>
T4P2931

> <smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(O)=O

> <pd_targets>
{MAPT,PPARA,GROES,GROL,TDP1,RORC,ALOX15,PPARD,KCNJ4,FABP4,CYP19A1,KDM4E,FABP5,LMNA,TGR,HPGD,BLM,KCND2,KMT2A,MEN1,HSD17B10,ALDH1A1,RECQL,CASP1,PPARG,PTGS2,CYP3A4,TRPV4,KCNK2,FFP,L3MBTL1,USP2,HSPD1,HSPE
1,SLCO1B3,SLCO1B1,CACNA1C,TRPM2,KCNK4,KCNK10,TRPC6,KCNK18,CLCN2,KCNJ5,PRKCZ,KCNK3,CYP1A2,F3,OXER1,F7,PTGS1,FFAR1,LOX1.1,FABP3,KCNB1,FFAR4,ADORA1,TSHR,HNF4A,TRPM8,CASP6,SRD5A2,AMPC}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,"Transcription factor","Unclassified protein","Ion channel","Auxiliary transport protein","Epigenetic regulator","Other nuclear protein",Transporter,Protease,"Nuclear
 receptor",Hydrolase,Oxidoreductase,"Voltage-gated ion channel","Fatty acid binding protein family","Cytochrome P450",Eraser,Reader,Transferase,"Electrochemical transporter","Other ion channel",Kinase
,"Cysteine protease","Nuclear hormone receptor subfamily 1","Potassium channels","Cytochrome P450 family 19","Lysine demethylase",Bromodomain,"Cytochrome P450 family 3","Transient receptor potential c
hannel","Methyl-lysine/arginine binding protein","SLC superfamily of solute carriers","Voltage-gated calcium channel","Chloride channel","Protein Kinase","Cytochrome P450 family 1","Cysteine protease 
CA clan","Nuclear hormone receptor subfamily 1 group C","Nuclear hormone receptor subfamily 1 group F","Inwardly rectifying potassium channel","Cytochrome P450 family 19A","Jumonji domain-containing",
"Voltage-gated potassium channel","Cysteine protease CD clan","Cytochrome P450 family 3A","Two-pore domain potassium channel","MBT domain","SLC21/SLCO family of organic anion transporting polypeptides
","ClC chloride channel","AGC protein kinase group","Cytochrome P450 family 1A","Cysteine protease C1A family","Nuclear hormone receptor subfamily 1 group C member 1","Nuclear hormone receptor subfami
ly 1 group F member 3","Nuclear hormone receptor subfamily 1 group C member 2","Cytochrome P450 19A1","Cysteine protease C14 family","Nuclear hormone receptor subfamily 1 group C member 3","Cytochrome
 P450 3A4","Cysteine protease C19 family","AGC protein kinase PKC family","Cytochrome P450 1A1","AGC protein kinase PKC iota subfamily","Membrane receptor","Family A G protein-coupled receptor","Small
 molecule receptor (family A GPCR)","Serine protease","Lipid-like ligand receptor (family A GPCR)","Serine protease PA clan","Leukotriene receptor","Serine protease S1A subfamily","Peptide receptor (f
amily A GPCR)","Nucleotide-like receptor (family A GPCR)","Glycohormone receptor","Free fatty acid receptor","Adenosine receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","Other protein targets",Transporters,"Nuclear hormone receptors","Eicosanoid turnover","Voltage-gated ion channels","Fatty acid-binding proteins","Cytochrome P450","C
hromatin modifying enzymes","Peptidases and proteinases","SLC superfamily of solute carriers","Other ion channels","Kinases (EC 2.7.x.x)","1C. Peroxisome proliferator-activated receptors","1F. Retinoi
c acid-related orphans",Lipoxygenases,"Potassium channels",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","1.14.11.- Histone demethylases","Prostaglandin synthases","CD: Cysteine (C) Peptidases",Cycloox
ygenase,"CYP3 family","Transient Receptor Potential channels","CA: Cysteine (C) Peptidases","SLCO family of organic anion transporting polypeptides","Voltage-gated calcium channels","Chloride channels
","AGC: Containing PKA",PKG,"PKC families","CYP1 family","Inwardly rectifying potassium channels","Voltage-gated potassium channels","C14: Caspase","Two P domain potassium channels","C19: Ubiquitin-sp
ecific protease","ClC family","Protein kinase C (PKC) family","Iota subfamily","G protein-coupled receptors","Leukotriene receptors","Free fatty acid receptors","Adenosine receptors","Glycoprotein hor
mone receptors","2A. Hepatocyte nuclear factor-4 receptors","1.-.-.- Oxidoreductases"}

> <pathway_reactome>
{"Neuronal System",Metabolism,"DNA Repair","Gene expression (Transcription)","Cell Cycle","Muscle contraction","Transport of small molecules","Developmental Biology","Signal Transduction","Transmissio
n across Chemical Synapses","Metabolism of lipids","DNA Double-Strand Break Repair","RNA Polymerase II Transcription","The citric acid (TCA) cycle and respiratory electron transport","Biological oxida
tions",Mitotic,"Cardiac conduction","Metabolism of amino acids and derivatives","Ion channel transport","Potassium Channels","Nervous system development","Signaling by Nuclear Receptors","Neurotransmi
tter receptors and postsynaptic signal transmission","Metabolism of steroids","Nonhomologous End-Joining (NHEJ)","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SP
Ms)","Pyruvate metabolism and Citric Acid (TCA) cycle","Triglyceride metabolism","Phase I - Functionalization of compounds","M Phase","Homology Directed Repair","Phase 1 - inactivation of fast Na+ cha
nnels","Branched-chain amino acid catabolism","Stimuli-sensing channels","Tandem pore domain potassium channels","Axon guidance","ESR-mediated signaling","Activation of NMDA receptors and postsynaptic
 events","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Transcriptional regulation by RUNX3","Biosynthesis of DPA-derived SPMs","Pyruvate metabolism","GABA receptor activation","Triglyceri
de catabolism","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","Biosynthesis of DHA-derived SPMs","HDR through Homologous Recombination (HRR) or Single Strand Annealing
 (SSA)","Ethanol oxidation","Transcriptional Regulation by TP53","Transcriptional Regulation by MECP2","TRP channels","TWIK related potassium channel (TREK)","Bile acid and bile salt metabolism","NCAM
 signaling for neurite out-growth","Netrin-1 signaling","TWIK-related spinal cord K+ channel (TRESK)","Extra-nuclear estrogen signaling","TWIK-releated acid-sensitive K+ channel (TASK)","Post NMDA rec
eptor activation events","Activation of gene expression by SREBF (SREBP)","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of DPAn-3 SPMs","Regulation of pyruvate dehydrogenase (PDH)
 complex","GABA B receptor activation","Endogenous sterols","Mitotic Anaphase","Biosynthesis of D-series resolvins","HDR through Homologous Recombination (HRR)","TP53 Regulates Transcription of Cell D
eath Genes","MECP2 regulates transcription factors","Biosynthesis of maresins","Regulation of TP53 Activity","Recycling of bile acids and salts","NCAM1 interactions","Role of second messengers in netr
in-1 signaling","Estrogen-stimulated signaling through PRKCZ",Xenobiotics,"Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived protectins and resolvins","Activation of GABAB recep
tors","Nuclear Envelope (NE) Reassembly","Homologous DNA Pairing and Strand Exchange","TP53 Regulates Transcription of Caspase Activators and Caspases","Biosynthesis of maresin-like SPMs","Regulation 
of TP53 Activity through Methylation","Regulation of TP53 Expression and Degradation","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Inhibition  of voltage gated Ca2+ channels via
 Gbeta/gamma subunits","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange","Regulation of TP53 Degradation","Signaling by Receptor Tyros
ine Kinases","Signaling by GPCR","Signaling by NTRKs","GPCR ligand binding","Fatty acid metabolism","Signaling by NTRK1 (TRKA)","Class A/1 (Rhodopsin-like receptors)","Arachidonic acid metabolism","Nu
clear Events (kinase and transcription factor activation)","Eicosanoid ligand-binding receptors","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","NGF-stimulated transcription",Disease,"Integr
ation of energy metabolism","Infectious disease","Regulation of insulin secretion","Leishmania infection","Free fatty acids regulate insulin secretion","Glucagon-like Peptide-1 (GLP1) regulates insuli
n secretion","Leishmania parasite growth and survival","Nuclear Receptor transcription pathway","Fatty Acids bound to GPR40 (FFAR1) regulate insulin secretion","Free fatty acid receptors","Nucleotide-
like (purinergic) receptors","Anti-inflammatory response favouring Leishmania parasite infection","Adenosine P1 receptors","ADORA2B mediated anti-inflammatory cytokines production","Metabolism of ster
oid hormones","Androgen biosynthesis"}

> <broad_targets>
{FABP4,FFAR1,FFAR4,HNF4A,KCNB1,PPARG,TRPM8}

> <broad_moa>
{"oxidative stress inducer"}

> <synonyms>
{"AMMALINOLENIC ACI",HMS3402C20,"gamma-Linolenic acid","gammaLinolenic acid","GAMOLENIC ACID",506-26-3,506263,"(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid","(6Z,9Z,12Z)octadeca6,9,12trienoic acid","(Z,Z
,Z)-6,9,12-Octadecatrienoic acid","(Z,Z,Z)6,9,12Octadecatrienoic acid","(6,9,12)-linolenic acid","(6,9,12)linolenic acid","CCRIS 7668","all-cis-6,9,12-Octadecatrienoic acid","allcis6,9,12Octadecatrien
oic acid","gamoleic a",T4868,T4P2931,"Linoleic acid"}

> <pdid>
PD160583

> <targets>
{Others,Endogenous Metabolite}

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

> <pubchem_cids>
{5280933}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 12 13  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2991    5.2500    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9  3  1  0
  4 10  1  0
 10 11  2  3
 11  1  1  0
 11 12  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24438

> <plate>
PLATE 013

> <well>
C11

> <supplier_cmpd_name>
6-Hydroxycoumarin

> <ctcr_id>
13343

> <supplier_cmpd_id>
T2S0357

> <smiles>
C1=CC2=C(C=CC(=O)O2)C=C1O

> <pd_targets>
{CA9,CA12}

> <pathway_gtopdb>
{Enzyme,Lyase}

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

> <pathway_reactome>
{"Cellular responses to external stimuli",Metabolism,"Cellular responses to stress","Reversible hydration of carbon dioxide","Cellular response to hypoxia","Regulation of gene expression by Hypoxia-in
ducible Factor"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HYDROXYCOUMARI,6-Hydroxycoumarin,6Hydroxycoumarin,6093-68-1,6093681,6-Hydroxy-2H-chromen-2-one,6Hydroxy2Hchromen2one,6-hydroxychromen-2-one,6hydroxychromen2one,"2H-1-Benzopyran-2-one, 6-hydroxy-","2H
1Benzopyran2one, 6hydroxy","6-hydroxy coumarin","6hydroxy coumarin",6-Hydroxycoumaran,6Hydroxycoumaran,"2H-1-Benzopyran-2-one,6-hydroxy-","2H1Benzopyran2one,6hydroxy",CHEMBL243263,NSC677227,"6-Hydroxy
coumarin, 98","6Hydroxycoumarin, 98",6-,6,T2S0357}

> <pdid>
PD087275

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{99477}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 13 13  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6071   -5.9984    0.0000 O   0  0
   -0.0092   -6.0025    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24439

> <plate>
PLATE 013

> <well>
D2

> <supplier_cmpd_name>
2-Methoxycinnamic acid

> <ctcr_id>
12906

> <supplier_cmpd_id>
T2S0973

> <smiles>
COC1=CC=CC=C1C=CC(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"METHOXYCINNAMIC ACI","2-Propenoic acid, 3-(methoxyphenyl)-","2Propenoic acid, 3(methoxyphenyl)","3-(2-methoxyphenyl)prop-2-enoic acid","3(2methoxyphenyl)prop2enoic acid","2-Methoxycinnamic acid; AI3
-11206","2Methoxycinnamic acid; AI311206","3-(2-Methoxyphenyl)-2-propenoic acid","3(2Methoxyphenyl)2propenoic acid","3-(2-Methoxy-phenyl)-acrylic acid","3(2Methoxyphenyl)acrylic acid",Spectrum_000358,
Spectrum000358,Spectrum-000358,"Spectrum 000358",ACMC-209cyf,ACMC209cyf,SpecPlus_0007,SpecPlus0007,SpecPlus-0007,"SpecPlus 0007",T2S0973,"2-Methoxycinnamic acid"}

> <pdid>
PD098323

> <targets>
{Others,Tyrosinase}

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

> <pubchem_cids>
{26862}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.1996    1.4928    0.0000 O   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -2.6030    2.9977    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24440

> <plate>
PLATE 013

> <well>
D3

> <supplier_cmpd_name>
Mandelic acid

> <ctcr_id>
11356

> <supplier_cmpd_id>
T2S0122

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

> <pd_targets>
{AMPC,LMNA}

> <pathway_gtopdb>
{Enzyme,Hydrolase,"Other nuclear protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"MANDELIC ACID","dl-Mandelic acid","dlMandelic acid","2-hydroxy-2-phenylacetic acid","2hydroxy2phenylacetic acid",90-64-2,90642,"Phenylglycolic acid",611-72-3,611723,"Amygdalic acid","Almond acid",Ur
omaline,"p-Mandelic acid","pMandelic acid","Racemic mandelic acid","Paramandelic acid","(RS)-Mandelic acid","(RS)Mandelic acid",2-Phenyl,2Phenyl,T2S0122,T4848,"Mandelic acid","DL-Mandelic acid"}

> <pdid>
PD007056

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{1292}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  9  8  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 N   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.4992    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24441

> <plate>
PLATE 013

> <well>
D4

> <supplier_cmpd_name>
L-Leucine

> <ctcr_id>
7979

> <supplier_cmpd_id>
T3O2749

> <smiles>
CC(C)CC(N)C(O)=O

> <pd_targets>
{SLC7A5,LMNA}

> <pathway_gtopdb>
{Transporter,"Electrochemical transporter","SLC superfamily of solute carriers","SLC03 and SLC07 families of heteromeric amino acid transporters (HATs)","SLC07 Cationic amino acid transporter/glycopro
tein-associated family","Other nuclear protein"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC3 and SLC7 families of heteromeric amino acid transporters (HATs)","SLC7 family"}

> <pathway_reactome>
{"Transport of small molecules","SLC-mediated transmembrane transport","Transport of inorganic cations/anions and amino acids/oligopeptides","Amino acid transport across the plasma membrane","Cell Cyc
le",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{BCAT1,BCAT2,LARS,LARS2,LCMT1,LCMT2}

> <broad_moa>
{}

> <synonyms>
{DL-Leucine,DLLeucine,328-39-2,328392,H-DL-Leu-OH,HDLLeuOH,"2-Amino-4-methylpentanoic acid","2Amino4methylpentanoic acid","Leucine, DL-","Leucine, DL",(RS)-Leucine,(RS)Leucine,(+-)-Leucine,(+)Leucine,
MFCD00063087,(+/-)-Leucine,(+/)Leucine,NSC46709,CHEBI:25017,L-Leucine-d10,LLeucined10,"DL-Leucine, 99+","DLLeucine, 99+",DL-LEUCINE-2-D1,DLLEUCINE2D1,25322-63-8,25322638,L-Leucine-15N,LLeucine15N,D-Le
ucine-2-d1,DLeucine2d1,DL-,DL,T3O2749,T4772,L-Leucine}

> <pdid>
PD008452

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5255803,857}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  8  8  0  0  0  0            999 V2000
    1.6317   -2.2458    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 O   0  0
   -2.6394    0.8543    0.0000 C   0  0
   -3.7527   -0.1510    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  2  1  0
  5  7  1  0
  7  8  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24442

> <plate>
PLATE 013

> <well>
D5

> <supplier_cmpd_name>
5-Methyl-2-furaldehyde

> <ctcr_id>
13762

> <supplier_cmpd_id>
TCP2934

> <smiles>
CC1=CC=C(O1)C=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{METHYL2FURALDEHYD,5-METHYLFURFURAL,5METHYLFURFURAL,620-02-0,620020,5-Methyl-2-furaldehyde,5Methyl2furaldehyde,5-Methylfuran-2-carbaldehyde,5Methylfuran2carbaldehyde,"5-Methyl furfural","5Methyl furfu
ral",5-Methyl-2-furfural,5Methyl2furfural,"2-Furancarboxaldehyde, 5-methyl-","2Furancarboxaldehyde, 5methyl",5-Methylfuran-2-al,5Methylfuran2al,5-Methyl-2-furancarboxaldehyde,5Methyl2furancarboxaldehy
de,5-Methylfurfuraldehyde,5Methylfurfuraldehyde,2-Form,2Form,TCP2934}

> <pdid>
PD087963

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{12097}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 48 50  0  0  1  0            999 V2000
   21.8295   -2.9246    0.0000 O   0  0
   -1.8778    2.7573    0.0000 C   0  0
   -1.0947    1.4779    0.0000 N   0  0
    0.0000    0.6568    0.0000 C   0  0  2  0  0  0
   -0.6568   -0.6386    0.0000 C   0  0
   -1.8063   -1.3319    0.0000 C   0  0
   -0.8393    0.0000    0.0000 C   0  0  1  0  0  0
    0.9488    0.0000    0.0000 C   0  0
    1.8975   -0.8028    0.0000 C   0  0  2  0  0  0
    1.6421    0.6933    0.0000 C   0  0
    2.6599   -2.0832    0.0000 O   0  0
    1.9266   -3.3927    0.0000 C   0  0
    0.4267   -3.4119    0.0000 O   0  0
    2.6932   -4.6829    0.0000 C   0  0
    4.1939   -4.6606    0.0000 C   0  0
    4.9253   -3.3510    0.0000 O   0  0
    1.9600   -5.9924    0.0000 C   0  0
    2.7243   -7.2831    0.0000 C   0  0
    1.9888   -8.5904    0.0000 C   0  0
    0.4888   -8.6071    0.0000 C   0  0
   -0.2755   -7.3164    0.0000 C   0  0
    0.4600   -6.0092    0.0000 C   0  0
    7.4261    2.7573    0.0000 C   0  0
    8.2091    1.4779    0.0000 N   0  0
    9.3038    0.6568    0.0000 C   0  0  2  0  0  0
    8.6470   -0.6386    0.0000 C   0  0
    7.4976   -1.3319    0.0000 C   0  0
    8.4646    0.0000    0.0000 C   0  0  1  0  0  0
   10.2526    0.0000    0.0000 C   0  0
   11.2014   -0.8028    0.0000 C   0  0  2  0  0  0
   10.9459    0.6933    0.0000 C   0  0
   11.9637   -2.0832    0.0000 O   0  0
   11.2304   -3.3927    0.0000 C   0  0
    9.7306   -3.4119    0.0000 O   0  0
   11.9971   -4.6829    0.0000 C   0  0
   13.4977   -4.6606    0.0000 C   0  0
   14.2291   -3.3510    0.0000 O   0  0
   11.2638   -5.9924    0.0000 C   0  0
   12.0281   -7.2831    0.0000 C   0  0
   11.2926   -8.5904    0.0000 C   0  0
    9.7927   -8.6071    0.0000 C   0  0
    9.0283   -7.3164    0.0000 C   0  0
    9.7638   -6.0092    0.0000 C   0  0
   18.0295   -1.4246    0.0000 O   0  0
   18.0295   -2.9246    0.0000 S   0  0
   18.0295   -4.4246    0.0000 O   0  0
   16.7303   -3.6742    0.0000 O   0  0
   19.3288   -3.6742    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  1
  5  6  1  0
  7  6  1  6
  7  3  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  4  1  0
  9 11  1  6
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  1
 26 27  1  0
 28 27  1  6
 28 24  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 25  1  0
 30 32  1  6
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 35 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 38  1  0
 44 45  1  0
 45 46  1  0
 45 47  2  0
 45 48  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24443

> <plate>
PLATE 013

> <well>
D6

> <supplier_cmpd_name>
Hyoscyamine sulfate hydrate

> <ctcr_id>
7174

> <supplier_cmpd_id>
T4S1619

> <smiles>
O.CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(CO)c3ccccc3.CN4[C@@H]5CC[C@H]4C[C@H](C5)OC(=O)C(CO)c6ccccc6.O[S](O)(=O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Tropine,Pseudotropine,8-Methyl-8-azabicyclo(3.2.1)octan-3-ol,8Methyl8azabicyclo(3.2.1)octan3ol,120-29-6,120296,3-Tropanol,3Tropanol,endo-8-methyl-8-azabicyclo(3.2.1)octan-3-ol,endo8methyl8azabicyclo(
3.2.1)octan3ol,Tropanol,7432-10-2,7432102,3.alpha.-Tropanol,3.alpha.Tropanol,Tropin,"N-Tropine (trans)","NTropine (trans)","8-Azabicyclo(3.2.1)octan-3-ol, 8-methyl-, endo-","8Azabicyclo(3.2.1)octan3ol
, 8methyl, endo",NSC43870,T0375L,T4S1619,T0375L2,S2130,"Atropine sulfate monohydrate","Hyoscyamine sulfate hydrate","Atropine sulfate",Atropine}

> <pdid>
PD002296

> <targets>
{Others}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{8424}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8983    0.7459    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  6  9  1  0
  9 10  2  0
  4 11  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24444

> <plate>
PLATE 013

> <well>
D7

> <supplier_cmpd_name>
Isovanillin

> <ctcr_id>
13376

> <supplier_cmpd_id>
T3740

> <smiles>
COC1=C(C=C(C=C1)C=O)O

> <pd_targets>
{AOX1,ALDH1A1}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{}

> <pathway_reactome>
{Metabolism,"Metabolism of vitamins and cofactors","Biological oxidations","Metabolism of water-soluble vitamins and cofactors","Phase I - Functionalization of compounds","Vitamins B6 activation to py
ridoxal phosphate","Ethanol oxidation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{3-Hydroxy-4-methoxybenzaldehyde,3Hydroxy4methoxybenzaldehyde,ISOVANILLIN,621-59-0,621590,Isovanilline,3-Hydroxy-p-anisaldehyde,3Hydroxypanisaldehyde,5-Formylguaiacol,5Formylguaiacol,"Benzaldehyde, 3-
hydroxy-4-methoxy-","Benzaldehyde, 3hydroxy4methoxy",3-Hydroxyanisaldehyde,3Hydroxyanisaldehyde,3-Hydroxy-4-methoxy-benzaldehyde,Isovanicaline,iso-Vanillin,isoVanillin,3-hydroxy-4-anis,3hydroxy4anis,T
3740,Isovanillin}

> <pdid>
PD065287

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{12127}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 20 19  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   19.4998    2.2500    0.0000 O   0  0
   20.7998    0.0000    0.0000 O   0  0
   22.0998    0.7500    0.0000 C   0  0
   23.3991    0.0004    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24445

> <plate>
PLATE 013

> <well>
D8

> <supplier_cmpd_name>
Palmitic acid ethyl ester

> <ctcr_id>
13763

> <supplier_cmpd_id>
T2S0164

> <smiles>
CCCCCCCCCCCCCCCC(=O)OCC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ETHYL PALMITATE","Ethyl hexadecanoate",628-97-7,628977,"Palmitic acid ethyl ester","Hexadecanoic acid, ethyl ester","Ethyl cetylate","Palmitic acid, ethyl ester",UNII-IRD3M534ZM,UNIIIRD3M534ZM,"hexa
decanoic acid ethyl ester","Ethyl n-hexadecanoate","Ethyl nhexadecanoate",T2S0164}

> <pdid>
PD019933

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{12366}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 29 28  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   20.7998    0.0000    0.0000 C   0  0
   22.0998    0.7500    0.0000 C   0  0
   23.3998    0.0000    0.0000 C   0  0
   24.6998    0.7500    0.0000 C   0  0
   25.9998    0.0000    0.0000 C   0  0
   27.2998    0.7500    0.0000 C   0  0
   28.5998    0.0000    0.0000 C   0  0
   29.8998    0.7500    0.0000 C   0  0
   31.1998    0.0000    0.0000 C   0  0
   32.4998    0.7500    0.0000 C   0  0
   33.7997    0.0000    0.0000 C   0  0
   35.0997    0.7500    0.0000 C   0  0
   36.3990    0.0004    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24446

> <plate>
PLATE 013

> <well>
D9

> <supplier_cmpd_name>
Nonacosane

> <ctcr_id>
13764

> <supplier_cmpd_id>
T2P2937

> <smiles>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NONACOSANE,n-Nonacosane,nNonacosane,630-03-5,630035,"Octacosane, methyl-","Octacosane, methyl",UNII-IGL1697BK1,UNIIIGL1697BK1,CHEBI:7613,IGL1697BK1,MFCD00009356,"EINECS 211-126-2","EINECS 2111262","N
onacosane, 99",ACMC-209nbx,ACMC209nbx,AI3-36284,AI336284,"Nonacosane, analytical standard",CHEMBL428955,DTXSID2060884,"HSDB 8359",CH3-(CH,CH3(CH,T2P2937,Nonacosane}

> <pdid>
PD087269

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{12409}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 N   0  3
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 C   0  0
   -6.4952    5.2500    0.0000 C   0  0
   -5.1962    6.0000    0.0000 C   0  0
   -3.8972    5.2500    0.0000 C   0  0
   -2.5981    6.0000    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -7.9210    5.7135    0.0000 O   0  0
   -8.8026    4.5000    0.0000 C   0  0
   -7.9210    3.2864    0.0000 O   0  0
    2.6003    1.4978    0.0000 O   0  0
    3.8983    0.7459    0.0000 C   0  0
    7.6990    2.9980    0.0000 O   0  0
    7.6990    1.4980    0.0000 S   0  0
    6.3997    0.7485    0.0000 O   0  0
    8.9983    0.7485    0.0000 O   0  0
    7.6990   -0.0020    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10  5  1  0
 10 11  1  0
 11 12  2  3
 12  3  1  0
  8 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 13  1  0
 18 19  1  0
 19 20  1  0
 20  7  1  0
 16 21  1  0
 21 22  1  0
 22 23  1  0
 23 15  1  0
  4 24  1  0
 24 25  1  0
 26 27  1  0
 27 28  2  0
 27 29  2  0
 27 30  1  0
M  CHG  2   7   1  30  -1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24447

> <plate>
PLATE 013

> <well>
D10

> <supplier_cmpd_name>
Berberine hydrogen sulphate

> <ctcr_id>
12139

> <supplier_cmpd_id>
T5S0814

> <smiles>
COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC.OS(=O)(=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{633-66-9,633669,"BERBERINE SULFATE","Berberine hydrogen sulphate","Berberine bisulfate","Acid berberine sulfate","Berberine hemisulfate","Berberine sulfate (1:1)","Berberine sulphate","Berberine sulf
ate (JAN)","Berberine hydrogen su",T5S0814}

> <pdid>

> <targets>
{Antibacterial}

> <classes>
{Microbiology&virology}

> <pubchem_cids>
{12457}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2121    3.8625    0.0000 C   0  0
    0.7463    5.2884    0.0000 C   0  0
   -0.7537    5.2860    0.0000 C   0  0
   -1.2149    3.8587    0.0000 O   0  0
   -1.6387    6.4949    0.0000 C   0  0
   -3.1309    6.3335    0.0000 O   0  0
   -4.0175    7.5444    0.0000 P   0  0
   -5.5088    7.3831    0.0000 O   0  0
   -3.4120    8.9168    0.0000 O   0  0
   -4.9030    8.7551    0.0000 O   0  0
    1.6261    6.5033    0.0000 O   0  0
    2.6367    3.3928    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  1  1  0
  7  8  1  0
  3  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 11 20  1  0
 10 21  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24448

> <plate>
PLATE 013

> <well>
D11

> <supplier_cmpd_name>
5'-Cytidylic acid

> <ctcr_id>
13765

> <supplier_cmpd_id>
TMO2752

> <smiles>
C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)O

> <pd_targets>
{ST6GAL1,ST3GAL3}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{}

> <pathway_reactome>
{Disease,"Infectious disease","SARS-CoV Infections","SARS-CoV-1 Infection","Translation of structural proteins","Maturation of protein 3a"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"'CYTIDYLIC ACI",FT-0624322,FT0624322,"Cytosine arabinoside monophosphate",NSC99445,"POLY C",30811-80-4,30811804,MLS002701948,"5'-Cytidylic acid, homopolymer","5'Cytidylic acid, homopolymer",Poly(rC)
,"Poly(cytidylic acid)","Cytosine arabinoside 5'-phosphate","Cytosine arabinoside 5'phosphate",NSC-99445,ACMC-209nf7,ACMC209nf7,"5'-Cytidylic acid","5'Cytidylic acid",po,TMO2752}

> <pdid>
PD007019

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{314}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 12 12  0  0  1  0            999 V2000
    1.2948   -3.7516    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    3.8912   -5.2570    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  2 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24449

> <plate>
PLATE 013

> <well>
E2

> <supplier_cmpd_name>
phenylalanine

> <ctcr_id>
2067

> <supplier_cmpd_id>
T3377

> <smiles>
N[C@H](Cc1ccccc1)C(O)=O

> <pd_targets>
{HCAR3,SLC7A5,CACNA2D1,ALPI,GPR139,ALPL,XIAP,TH}

> <pathway_gtopdb>
{"Membrane receptor",Transporter,"Family A G protein-coupled receptor","Electrochemical transporter","Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers","Carboxylic acid rec
eptor","SLC03 and SLC07 families of heteromeric amino acid transporters (HATs)","Hydroxycarboxylic acid receptor","SLC07 Cationic amino acid transporter/glycoprotein-associated family","Auxiliary tran
sport protein",Enzyme,"Other cytosolic protein","Calcium channel auxiliary subunit alpha2delta family",Phosphatase,Oxidoreductase}

> <pathway_chembl>
{Receptors,Transporters,"G protein-coupled receptors","SLC superfamily of solute carriers","Hydroxycarboxylic acid receptors","SLC3 and SLC7 families of heteromeric amino acid transporters (HATs)","SL
C7 family","Other protein targets",Enzymes,"Inhibitors of apoptosis (IAP) protein family","Amino acid hydroxylases","Orphan and other 7TM receptors","Class A Orphans"}

> <pathway_reactome>
{"Signal Transduction","Transport of small molecules","Signaling by GPCR","SLC-mediated transmembrane transport","GPCR ligand binding","Transport of inorganic cations/anions and amino acids/oligopepti
des","Class A/1 (Rhodopsin-like receptors)","Amino acid transport across the plasma membrane","Hydroxycarboxylic acid-binding receptors",Metabolism,"Metabolism of proteins","Programmed Cell Death","Me
tabolism of lipids","Post-translational protein modification",Apoptosis,"Metabolism of amino acids and derivatives","Phospholipid metabolism","Post-translational modification: synthesis of GPI-anchore
d proteins","Intrinsic Pathway for Apoptosis","Metabolism of amine-derived hormones","Glycerophospholipid biosynthesis","Apoptotic factor-mediated response","Catecholamine biosynthesis","Synthesis of 
PA","Cytochrome c-mediated apoptotic response","Formation of apoptosome","Regulation of the apoptosome activity"}

> <broad_targets>
{CCBL1,CRH,HCAR3}

> <broad_moa>
{"enkephalinase inhibitor"}

> <synonyms>
{PHENYLALANIN,(2R)-2-ammonio-3-phenylpropanoate,(2R)2ammonio3phenylpropanoate,(2R)-2-azaniumyl-3-phenylpropanoate,(2R)2azaniumyl3phenylpropanoate,"D-phenylalanine zwitterion","Dphenylalanine zwitterio
n",CHEBI:57981,(2R)-2-azaniumyl-3-phenyl-propanoate,A809030,D-phenylalanine,Dphenylalanine,673-06-3,673063,H-D-Phe-OH,HDPheOH,"(2R)-2-amino-3-phenylpropanoic acid","(2R)2amino3phenylpropanoic acid",Sa
biden,T0689,T4455,T3377,1503391,D-Phenylalanine,"DL-3-Phenyllactic acid",phenylalanine,D-PHENYLALANINE}

> <pdid>
PD007868

> <targets>
{}

> <classes>
{antidepressant}

> <pubchem_cids>
{6919011,71567}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 13 12  0  0  0  0            999 V2000
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0992    0.7496    0.0000 O   0  0
    7.7999   -1.5000    0.0000 O   0  0
    6.5000    2.2500    0.0000 O   0  0
    5.2000   -1.5000    0.0000 O   0  0
    3.9000    2.2500    0.0000 O   0  0
    2.6000   -1.5000    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
  5 11  1  0
  4 12  1  0
  3 13  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24450

> <plate>
PLATE 013

> <well>
E3

> <supplier_cmpd_name>
D-Glucuronic acid

> <ctcr_id>
13766

> <supplier_cmpd_id>
TJO2758

> <smiles>
C(=O)C(C(C(C(C(=O)O)O)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"GLUCURONIC ACI","Galacturonic acid, D-","Galacturonic acid, D","2,3,4,5-tetrahydroxy-6-oxohexanoic acid","2,3,4,5tetrahydroxy6oxohexanoic acid",685-73-4,685734,"Hexuronic acid",6556-12-3,6556123,"he
xouronic acid",3402-98-0,3402980,"Galactopyranuronic acid, D-","Galactopyranuronic acid, D",25249-06-3,25249063,SCHEMBL1033881,NSC4063,2073-35-0,2073350,NSC-4063,NSC212540,NSC212542,NS,TJO2758,"D-Gluc
uronic acid"}

> <pdid>
PD048962

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{152867}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 23 24  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -5.1937   -3.0093    0.0000 O   0  0
   -3.8912   -5.2578    0.0000 N   0  0
   -5.1894   -6.0109    0.0000 C   0  0
   -5.1872   -7.5117    0.0000 C   0  0
   -6.4854   -8.2648    0.0000 C   0  0
   -6.4855   -9.7649    0.0000 C   0  0
   -7.7845  -10.5149    0.0000 C   0  0
   -9.0836   -9.7649    0.0000 C   0  0
   -9.0836   -8.2649    0.0000 C   0  0
   -7.7846   -7.5149    0.0000 C   0  0
  -10.3826  -10.5150    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 16  1  0
 19 22  1  0
  4 23  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24451

> <plate>
PLATE 013

> <well>
E4

> <supplier_cmpd_name>
Feruloyltyramine

> <ctcr_id>
12415

> <supplier_cmpd_id>
T3S0645

> <smiles>
COC1=C(C=CC(=C1)C=CC(=O)NCCC2=CC=C(C=C2)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"N-feruloyltyramine; Moupinamide","Nferuloyltyramine; Moupinamide","feruloyl tyramine",80510-09-4,80510094,SCHEMBL1675910,FT-0775785,FT0775785,3-(4-hydroxy-3-methoxyphenyl)-N-(2-(4-hydroxyphenyl)ethy
l)-2-propenamide,3(4hydroxy3methoxyphenyl)N(2(4hydroxyphenyl)ethyl)2propenamide,T3S0645,Feruloyltyramine}

> <pdid>
PD087432

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{125213}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 15 15  0  0  0  0            999 V2000
    5.1873   -7.5109    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13  8  1  0
 11 14  1  0
 10 15  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24452

> <plate>
PLATE 013

> <well>
E5

> <supplier_cmpd_name>
Ethyl caffeate

> <ctcr_id>
12852

> <supplier_cmpd_id>
T3S0013

> <smiles>
CCOC(=O)C=CC1=CC(=C(C=C1)O)O

> <pd_targets>
{DPP4,POL,TTR,ALOX5}

> <pathway_gtopdb>
{Enzyme,"Secreted protein",Protease,Hydrolase,Oxidoreductase,"Serine protease","Serine protease SC clan","Serine protease S9B subfamily"}

> <pathway_chembl>
{Enzymes,"Other protein targets","Peptidases and proteinases",Transthyretin,"Eicosanoid turnover","SC: Serine (S) Peptidases",Lipoxygenases,"S9: Prolyl oligopeptidase"}

> <pathway_reactome>
{"Metabolism of proteins","Signal Transduction",Metabolism,"Peptide hormone metabolism","Signaling by GPCR","Metabolism of lipids","Incretin synthesis",secretion,"and inactivation","GPCR downstream si
gnalling","Biosynthesis of specialized proresolving mediators (SPMs)",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)","G alpha (i) signalling events","Biosynthesis of DPA-derived SPMs"
,"Visual phototransduction","Biosynthesis of DPAn-3 SPMs","The canonical retinoid cycle in rods (twilight vision)","Biosynthesis of DPAn-3-derived 13-series resolvins"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, ethyl ester","2Propenoic acid, 3(3,4dihydroxyphenyl), ethyl ester","ethyl 3-(3,4-dihydroxyphenyl)prop-2-enoate","ethyl 3(3,4dihydroxyphenyl)prop2enoate","
3-(3,4-Dihydroxy-phenyl)-acrylic acid ethyl ester","3(3,4Dihydroxyphenyl)acrylic acid ethyl ester",ANW-44844,ANW44844,MCULE-2639296166,MCULE2639296166,AK-88790,AK88790,DB-054945,DB054945,FT-0641085,FT
0641085,FT-0776724,FT0776724,"ethyl 3-(3'","ethyl 3(3'",4',T3S0013,"Ethyl caffeate"}

> <pdid>
PD088000

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{66883}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8983    0.7459    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  6  9  1  0
  9 10  2  0
  5 11  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24453

> <plate>
PLATE 013

> <well>
E6

> <supplier_cmpd_name>
4-Methoxysalicylaldehyde

> <ctcr_id>
12692

> <supplier_cmpd_id>
T2A2524

> <smiles>
COC1=CC(=C(C=C1)C=O)O

> <pd_targets>
{TYR,TRIM33,TRIM24}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Oxidoreductase,Reader,Bromodomain}

> <pathway_chembl>
{Enzymes,"1.-.-.- Oxidoreductases","Chromatin modifying enzymes","Enzymatic bromodomain-containing proteins","TIF1 family"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)",Disease,"Metabolism of amino acids and derivatives","RNA Polymerase II Transcription","Diseases of signal transduction by growth factor receptors and seco
nd messengers","Melanin biosynthesis","Generic Transcription Pathway","Signaling by FGFR in disease","Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer","Signaling by FGFR1 in disease","Downr
egulation of SMAD2/3:SMAD4 transcriptional activity","FGFR1 mutant receptor activation","Signaling by cytosolic FGFR1 fusion mutants"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{METHOXYSALICYLALDEHYD,2-Hydroxy-4-methoxybenzaldehyde,2Hydroxy4methoxybenzaldehyde,673-22-3,673223,4-Methoxysalicylaldehyde,4Methoxysalicylaldehyde,"Benzaldehyde, 2-hydroxy-4-methoxy-","Benzaldehyde,
 2hydroxy4methoxy",4-Methoxysalicyaldehyde,4Methoxysalicyaldehyde,2-Hydroxy-4-methoxy-benzaldehyde,o-Hydroxy-p-methoxybenzaldehyde,oHydroxypmethoxybenzaldehyde,"p-Anisaldehyde, 2-hydroxy-","pAnisaldeh
yde, 2hydroxy",Salicyla,T2A2524}

> <pdid>
PD088138

> <targets>
{Tyrosinase}

> <classes>
{Proteases/Proteasome}

> <pubchem_cids>
{69600}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  9  8  0  0  0  0            999 V2000
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  0
    2.6000   -1.5000    0.0000 N   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.4992    0.7496    0.0000 O   0  0
    5.2000   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  1  7  1  0
  7  8  2  0
  7  9  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24454

> <plate>
PLATE 013

> <well>
E7

> <supplier_cmpd_name>
Malic acid

> <ctcr_id>
11351

> <supplier_cmpd_id>
T2S0850

> <smiles>
C(C(C(=O)O)N)C(=O)O

> <pd_targets>
{GRIN1,GRIN2A,GRIN2B,GRIN2C,GRIN2D,GRIN3A,GRIN3B,FFP,LMNA,ALDH1A1,BLM,CYP1A2,SLC1A2,LEF,DAPA,SLC1A1,SLC1A6,SLC1A3,ASNS,PAICS,ADSS1,ADSS2,TSHR,NAHY,AMPC,PKD2L1}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Other nuclear protein",Transporter,"Unclassified protein","Ligand-gated ion channel",Transferase,Oxidoreductase,"Cytochrome P450","Electrochemical transporter",Protease,Ligase,"
Ionotropic glutamate receptor","Cytochrome P450 family 1","SLC superfamily of solute carriers","Metallo protease","NMDA receptor","Cytochrome P450 family 1A","SLC01 family of amino acid transporters",
"Metallo protease MAE clan","Cytochrome P450 1A1","Metallo protease M34 family","Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Glycohormone receptor",Hyd
rolase}

> <pathway_chembl>
{"Ion channels",Enzymes,Transporters,"Ligand-gated ion channels","Cytochrome P450","SLC superfamily of solute carriers","Ionotropic glutamate receptors","CYP1 family","SLC1 family of amino acid transp
orters","Glutamate transporter subfamily",Receptors,"G protein-coupled receptors","Glycoprotein hormone receptors","Voltage-gated ion channels","Transient Receptor Potential channels"}

> <pathway_reactome>
{"Cell Cycle","Neuronal System",Metabolism,"DNA Repair",Disease,"Metabolism of proteins",Mitotic,"Transmission across Chemical Synapses","Biological oxidations","DNA Double-Strand Break Repair","Infec
tious disease","Disorders of transmembrane transporters","Unfolded Protein Response (UPR)","Metabolism of nucleotides","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Phas
e I - Functionalization of compounds","Homology Directed Repair","Neurotransmitter release cycle","Uptake and actions of bacterial toxins","SLC transporter disorders","PERK regulates gene expression",
"Nucleobase biosynthesis","Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","HDR through Homologous Recombination (HRR) or Single Strand Annea
ling (SSA)","Cytochrome P450 - arranged by substrate type","Glutamate Neurotransmitter Release Cycle","Uptake and function of anthrax toxins","Defective SLC1A1 is implicated in schizophrenia 18 (SCZD1
8) and dicarboxylic aminoaciduria (DCBXA)","Defective SLC1A3 causes episodic ataxia 6 (EA6)","ATF4 activates genes in response to endoplasmic reticulum  stress","Purine ribonucleoside monophosphate bi
osynthesis","Mitotic Anaphase","Post NMDA receptor activation events","HDR through Homologous Recombination (HRR)",Xenobiotics,"Nuclear Envelope (NE) Reassembly","CREB1 phosphorylation through NMDA re
ceptor-mediated activation of RAS signaling","Homologous DNA Pairing and Strand Exchange","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Long-term potentiation","Initiation of Nuc
lear Envelope (NE) Reformation","Ras activation upon Ca2+ influx through NMDA receptor","Presynaptic phase of homologous DNA pairing and strand exchange","Leishmania infection","Leishmania parasite gr
owth and survival","Anti-inflammatory response favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{PKD2L1}

> <broad_moa>
{}

> <synonyms>
{"ASPARTIC ACI","DL-ASPARTIC ACID","DLASPARTIC ACID",617-45-8,617458,"2-aminobutanedioic acid","2aminobutanedioic acid","DL-Aminosuccinic acid","DLAminosuccinic acid","DL-Asparagic acid","DLAsparagic 
acid","Aspartic acid, DL-","Aspartic acid, DL",DL-Asp-OH,DLAspOH,"2-aminosuccinic acid","2aminosuccinic acid","(+-)-Aspartic acid","(+)Aspartic acid","(R,S)-Aspartic acid","(R,S)Aspartic acid",H-DL-As
p-OH,HDLAspOH,"Aminosuccinic acid",MFCD00063,T2S0850,T4885,T4838,T2O2731,"Malic acid","D-Aspartic acid","L-(-)-Malic acid","L-Aspartic acid"}

> <pdid>
PD002813

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{424}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    1.7183    2.3006    0.0000 C   0  0
    2.7272    1.1906    0.0000 C   0  0
    3.6011   -0.0286    0.0000 C   0  0
    2.7117   -1.2364    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -2.6005    2.9949    0.0000 O   0  0
   -5.1977    2.9828    0.0000 C   0  0
   -5.1903    1.4829    0.0000 O   0  0
   -5.2089    5.9859    0.0000 O   0  0
   -2.6160    7.4949    0.0000 O   0  0
   -0.0128    6.0039    0.0000 O   0  0
    1.4428   -2.2431    0.0000 O   0  0
    3.1582   -2.6684    0.0000 O   0  0
    4.2020    1.4644    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10  5  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 16 18  1  0
 18 19  1  0
 15 20  1  0
 14 21  1  0
 13 22  1  0
  5 23  1  0
  4 24  1  0
  2 25  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24455

> <plate>
PLATE 013

> <well>
E8

> <supplier_cmpd_name>
Harpagide

> <ctcr_id>
12084

> <supplier_cmpd_id>
T6S2024

> <smiles>
CC1(CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Harpagide,6-Epiharpagide,6Epiharpagide,6926-08-5,6926085,86362-16-5,86362165,DB-050262,DB050262,T6S2024}

> <pdid>
PD086961

> <targets>
{antibacterial}

> <classes>
{Microbiology&Virology,Immunology/Inflammation}

> <pubchem_cids>
{4678529}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    6.4220    0.5904    0.0000 C   0  0
    5.8499   -0.7962    0.0000 O   0  0
    4.3623   -0.9951    0.0000 C   0  0
    3.4492    0.1949    0.0000 C   0  0
    1.9598    0.0000    0.0000 C   0  0
    1.3858    1.3858    0.0000 C   0  0
    0.0000    1.9598    0.0000 C   0  0
    0.0000    3.4598    0.0000 C   0  0
   -1.3858    1.3858    0.0000 C   0  0
   -2.4465    2.4465    0.0000 C   0  0
   -1.9598    0.0000    0.0000 C   0  0
   -1.3858   -1.3858    0.0000 C   0  0
   -2.5768   -2.3012    0.0000 C   0  0
   -2.3810   -3.7883    0.0000 C   0  0
   -3.5735   -4.6995    0.0000 O   0  0
   -4.9585   -4.1235    0.0000 C   0  0
   -0.9951   -4.3623    0.0000 C   0  0
   -0.7962   -5.8499    0.0000 O   0  0
    0.5905   -6.4220    0.0000 C   0  0
    0.1949   -3.4492    0.0000 C   0  0
    1.5799   -4.0274    0.0000 O   0  0
    1.7724   -5.5150    0.0000 C   0  0
    0.0000   -1.9598    0.0000 C   0  0
    1.3858   -1.3858    0.0000 C   0  0
    2.3011   -2.5768    0.0000 C   0  0
    1.9188   -3.5008    0.0000 O   0  0
    3.7883   -2.3810    0.0000 C   0  0
    4.7044   -3.5698    0.0000 O   0  0
    6.1913   -3.3719    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23 12  1  0
 23 24  1  0
 24  5  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27  3  1  0
 27 28  1  0
 28 29  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24456

> <plate>
PLATE 013

> <well>
E9

> <supplier_cmpd_name>
Schisanhenol

> <ctcr_id>
4393

> <supplier_cmpd_id>
T6S1930

> <smiles>
COc1cc2CC(C)C(C)Cc3cc(OC)c(OC)c(OC)c3c2c(O)c1OC

> <pd_targets>
{ATM}

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

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Other PIKK family kinases"}

> <pathway_reactome>
{"Cell Cycle","Cell Cycle Checkpoints","G1/S DNA Damage Checkpoints","p53-Dependent G1/S DNA damage checkpoint","p53-Dependent G1 DNA Damage Response","Stabilization of p53","Autodegradation of the E3
 ubiquitin ligase COP1"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Schisanhenol,"gomisin K3",69363-14-0,69363140,CHEMBL520939,HMS3350B04,s9231,CCG-268672,CCG268672,NSC-330515,NSC330515,T6S1930,"NSC 330515",SCHISANHENOL}

> <pdid>
PD011632

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{433451}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 16 18  0  0  1  0            999 V2000
   -0.6923   -4.0811    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    1.2990    2.2500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14  7  1  0
 14 15  1  1
 15 16  1  0
 16  2  1  0
 16  5  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24457

> <plate>
PLATE 013

> <well>
E10

> <supplier_cmpd_name>
Atractylone

> <ctcr_id>
12847

> <supplier_cmpd_id>
T3S0165

> <smiles>
Cc1coc2C[C@@]3(C)CCCC(=C)[C@@H]3Cc12

> <pd_targets>
{ALOX5}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover",Lipoxygenases}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Biosynthesis of specialized proresolving mediators (SPMs)","Biosynthesis of DPA-derived SPMs","Biosynthesis of DPAn-3 SPMs","Biosynthesis of DPAn-3-derived 13-serie
s resolvins"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Atractylon,Atractylone,6989-21-5,6989215,CHEMBL486189,CHEBI:80796,Atractylol,Atractyloxide,SCHEMBL19082783,DTXSID50220170,HY-N2095,HYN2095,BDBM50241938,MFCD00210477,s9158,ZINC33833583,AKOS016013441,C
CG-266696,CCG266696,CS-0018600,CS0018600,C16919,Q27149840,T3S0165}

> <pdid>
PD087418

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{3080635}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  9  8  0  0  0  0            999 V2000
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  0
    2.6000   -1.5000    0.0000 N   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.4992    0.7496    0.0000 O   0  0
    5.2000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  1  7  1  0
  7  8  2  0
  7  9  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24458

> <plate>
PLATE 013

> <well>
E11

> <supplier_cmpd_name>
L-Asparagine

> <ctcr_id>
11357

> <supplier_cmpd_id>
T2O2774

> <smiles>
C(C(C(=O)O)N)C(=O)N

> <pd_targets>
{FFP,THRB,KDM4E,ALDH1A1,SLC1A5,ASRGL1,SLC38A1,SLC38A2,SLC38A3,SLC38A4}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Epigenetic regulator",Transferase,"Nuclear receptor",Eraser,Oxidoreductase,"Nuclear hormone receptor subfamily 1","Lysine demethylase","Nuclear hormone receptor subfami
ly 1 group A","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group A member 2",Transporter}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Chromatin modifying enzymes","1A. Thyroid hormone receptors","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{"Metabolism of proteins",Metabolism,"Post-translational protein modification","Biological oxidations",SUMOylation,"Phase I - Functionalization of compounds","SUMO E3 ligases SUMOylate target proteins
","Ethanol oxidation","SUMOylation of intracellular receptors","Metabolism of amino acids and derivatives","Phenylalanine and tyrosine metabolism","Phenylalanine metabolism"}

> <broad_targets>
{GRM1,GRM5,GSR,HMGCS2,PAPOLA,PRDX2}

> <broad_moa>
{"glutamate receptor agonist"}

> <synonyms>
{3130-87-8,"Asparagine, DL-","2,4-diamino-4-oxobutanoic acid","H-Asn-OH HO","2-amino-3-carbamoylpropanoic acid",7006-34-0,NSC7891,"(-)-Asparagine; Asn; Asparamide",NSC82391,"WLN: ZV1YZVQ",H-DL-Asn-OH,
"Asparagine #",asparagin,L-(+)-Asparagine,L-.beta.-Asparagine,asparagina,Hasp,DL-Aspartamine,MFCD00008036,(+-)-Asparagine,L-Asparagine-15N2,"ASPARAGINE, DL",PubChem15167,"2-amino-succinamic acid","ASP
ARAGINE, (L)",H-DL-Asn-OH?2O,"H-D-Asn-OH . HO","DL-Aspartic acid 4-amide","(S)-2,4-diamino-4-oxobutanoic acid hydrate",SCHEMBL2308617,CHEBI:22653,DTXSID30859927,"2-amino-3-carbamoyl-propanoic acid","N
SC 7891",NSC-7891,"EINECS 221-521-1",7254AF,MFCD00064400,NSC-82391,NSC206243,STL277093,AKOS000120782,AKOS016050525,MCULE-1395307434,NE11128,"NSC 206243",NSC-206243,VC30809,AK143332,"Butanoic acid,4-di
amino-4-oxo-, (S)-",LS-12998,SY008178,SY014875,DB-020547,A0541,FT-0602581,FT-0627706,2489-EP2270018A1,2489-EP2277867A2,2489-EP2277880A1,2489-EP2280003A2,2489-EP2284178A2,2489-EP2284179A2,2489-EP228715
5A1,2489-EP2287167A1,2489-EP2289892A1,2489-EP2292088A1,2489-EP2292610A1,2489-EP2295055A2,2489-EP2295410A1,2489-EP2295550A2,2489-EP2298780A1,2489-EP2301939A1,2489-EP2305689A1,2489-EP2305808A1,2489-EP23
08828A2,2489-EP2308960A1,2489-EP2311453A1,2489-EP2316470A2,2490-EP2272972A1,2490-EP2272973A1,2490-EP2275413A1,2490-EP2277872A1,2490-EP2287156A1,A15665,C16438,AB00443949-02,130A878,4-(3-NITROANILINO)-4
-OXOBUT-2-ENOICACID,Q185906,SR-01000944855,SR-01000944855-1,Z278101788,B62F87A0-7AA2-4B41-8F86-34B7856972AA,T2O2774,L-Asparagine}

> <pdid>
PD002778

> <targets>
{"Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{236}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 31 33  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0
    2.6004    2.9949    0.0000 C   0  0
    3.9020    3.7405    0.0000 C   0  0
    5.1985    2.9860    0.0000 O   0  0
    3.9072    5.2405    0.0000 C   0  0
    2.6108    5.9949    0.0000 C   0  0
    2.6159    7.4949    0.0000 O   0  0
    1.3092    5.2494    0.0000 C   0  0
    0.0105    6.0017    0.0000 C   0  0
    0.0131    7.5017    0.0000 O   0  0
   -1.2908    5.2540    0.0000 C   0  0
   -2.5895    6.0062    0.0000 C   0  0
   -3.8908    5.2585    0.0000 C   0  0
   -5.1899    6.0085    0.0000 C   0  0
   -6.4890    5.2585    0.0000 C   0  0
   -6.4890    3.7585    0.0000 C   0  0
   -7.7881    3.0085    0.0000 O   0  0
   -5.1900    3.0085    0.0000 C   0  0
   -3.8909    3.7584    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14  7  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 19  1  0
  5 26  1  0
 26 27  1  1
 26 28  1  0
 28 29  1  6
 28 30  1  0
 30  3  1  0
 30 31  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24459

> <plate>
PLATE 013

> <well>
F2

> <supplier_cmpd_name>
Phlorizin dihydrate

> <ctcr_id>
2139

> <supplier_cmpd_id>
T2S2003

> <smiles>
OC[C@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]1O

> <pd_targets>
{SLC5A1,SLC28A2,HPGD,SLC5A2,EPHX2,SLC5A11,PNLIP,PPO2,SLC5A4,SLC28A3,SLC5A3}

> <pathway_gtopdb>
{Transporter,Enzyme,"Electrochemical transporter",Protease,Hydrolase,Oxidoreductase,"SLC superfamily of solute carriers","Serine protease","SLC05 family of sodium-dependent glucose transporters","SLC2
8 and SLC29 families of nucleoside transporters","Serine protease SC clan","SLC28 Na+-coupled nucleoside transport family","Serine protease S33 family"}

> <pathway_chembl>
{Transporters,Enzymes,"SLC superfamily of solute carriers","Eicosanoid turnover",Hydrolases,"SLC5 family of sodium-dependent glucose transporters","SLC28 and SLC29 families of nucleoside transporters"
,"Prostaglandin synthases","Hexose transporter family","SLC28 family","Sodium <i>myo</i>-inositol cotransporter transporters"}

> <pathway_reactome>
{Disease,"Transport of small molecules",Metabolism,"Disorders of transmembrane transporters","SLC-mediated transmembrane transport","Metabolism of lipids","Metabolism of vitamins and cofactors","SLC t
ransporter disorders","Transport of vitamins",nucleosides,"and related molecules","Biosynthesis of specialized proresolving mediators (SPMs)","Transport of bile salts and organic acids","metal ions an
d amine compounds","Metabolism of fat-soluble vitamins","Cellular hexose transport","Defective SLC5A1 causes congenital glucose/galactose malabsorption (GGM)","Transport of nucleosides and free purine
 and pyrimidine bases across the plasma membrane","Biosynthesis of DHA-derived SPMs","Defective SLC5A2 causes renal glucosuria (GLYS1)","Inositol transporters","Retinoid metabolism and transport","Bio
synthesis of D-series resolvins","Biosynthesis of maresins"}

> <broad_targets>
{SLC5A1,SLC5A11,SLC5A2,SLC5A3}

> <broad_moa>
{"sodium/glucose cotransporter inhibitor"}

> <synonyms>
{Phlorizin,Phloridzin,60-81-1,60811,Phlorhizin,Phlorizoside,Floridzin,Phlorrhizin,"Phloretin 2'-glucoside","Phloretin 2'glucoside",Phloridzosid,Phlorrhizen,Phlorizine,UNII-CU9S17279X,UNIICU9S17279X,Ph
loretin-2'-O-beta-glucoside,Phloretin2'Obetaglucoside,AI3-19835,AI319835,"Phloridzin dihydrate",Phloretin-2'-beta-glucoside,Phloretin2'betaglucoside,C,T2922,T2S2003,300547,"Phlorizin dihydrate",PHLORI
DZIN}

> <pdid>
PD002007

> <targets>
{}

> <classes>
{"induces experimental glucosuria",antifeedant}

> <pubchem_cids>
{6072}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    6.4983   -0.7414    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -1.2990   -5.2508    0.0000 C   0  0
   -0.0012   -6.0029    0.0000 C   0  0
   -0.0035   -7.5029    0.0000 C   0  0
   -1.3038   -8.2509    0.0000 C   0  0
   -2.6016   -7.4988    0.0000 C   0  0
   -2.5992   -5.9988    0.0000 C   0  0
   -1.3062   -9.7509    0.0000 O   0  0
   -2.5973    1.5031    0.0000 O   0  0
   -2.5951    3.0031    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    5.2029   -2.9932    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10  5  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 14 15  2  0
 12 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 16  1  0
 19 22  1  0
  8 23  1  0
 23 24  1  0
  6 25  1  0
  2 26  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24460

> <plate>
PLATE 013

> <well>
F3

> <supplier_cmpd_name>
Isoxanthohumol

> <ctcr_id>
13434

> <supplier_cmpd_id>
T4S0999

> <smiles>
CC(=CCC1=C(C=C(C2=C1OC(CC2=O)C3=CC=C(C=C3)O)OC)O)C

> <pd_targets>
{PRKCA,BACE1,PDPK1,PRKCQ,ESR1}

> <pathway_gtopdb>
{Enzyme,"Transcription factor",Kinase,Protease,"Nuclear receptor","Protein Kinase","Aspartic protease","Nuclear hormone receptor subfamily 3","AGC protein kinase group","Aspartic protease AA clan","Nu
clear hormone receptor subfamily 3 group A","AGC protein kinase PKC family","Aspartic protease A1A subfamily","AGC protein kinase PDK1 subfamily","Nuclear hormone receptor subfamily 3 group A member 1
","AGC protein kinase PKC alpha subfamily","AGC protein kinase PKC delta subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Peptidases and proteinases","Nuclear hormone receptors","AGC: Containing PKA",PKG,"PKC families","AA: Aspartic (A) Peptidases","Steroid hormone receptors","P
rotein kinase C (PKC) family","A1: Pepsin","PDK1 family","3A. Estrogen receptors","Delta subfamily"}

> <pathway_reactome>
{"Signal Transduction","Metabolism of proteins","Gene expression (Transcription)","Signaling by GPCR","Amyloid fiber formation","RNA Polymerase II Transcription","GPCR downstream signalling","Generic 
Transcription Pathway","G alpha (i) signalling events","Transcriptional Regulation by TP53","Transcriptional regulation by RUNX1","Visual phototransduction","Regulation of TP53 Activity","RUNX1 regula
tes estrogen receptor mediated transcription","The phototransduction cascade","Regulation of TP53 Expression and Degradation",Inactivation,"recovery and regulation of the phototransduction cascade","R
egulation of TP53 Degradation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Isoxanthohumol,521-48-2,521482,70872-29-6,70872296,Isoxanthohumol(Sophora),CHEMBL492828,(2S)-Isoxanthohumol,(2S)Isoxanthohumol,"5-Methylsophoraflavanone B","5Methylsophoraflavanone B","Isoxanthohumol
, HPLC Grade",SCHEMBL904557,"Isoxanthohumol, >=99 (HPLC)","Isoxanthohumol, analytical standard",BCP23864,T4S0999}

> <pdid>
PD064016

> <targets>
{HSV-1,HSV-2,BVDV}

> <classes>
{Microbiology&virology}

> <pubchem_cids>
{513197}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 N   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 N   0  0
    2.6375    0.8603    0.0000 C   0  0
    2.9474    2.3287    0.0000 C   0  0
    4.3738    2.7955    0.0000 C   0  0
    4.6835    4.2632    0.0000 O   0  0
    5.4903    1.7938    0.0000 O   0  0
    1.8309    3.3305    0.0000 N   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  1  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24461

> <plate>
PLATE 013

> <well>
F4

> <supplier_cmpd_name>
histidine

> <ctcr_id>
11358

> <supplier_cmpd_id>
T2A2532

> <smiles>
C1=C(NC=N1)CC(C(=O)O)N

> <pd_targets>
{CYP3A4,BLM,FFP,KDM4E,SLC7A5,CA1,CA5A,CA7,CA14,SLC15A3,SLC15A4}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Transporter,"Cytochrome P450",Protease,Transferase,Eraser,"Electrochemical transporter",Lyase,"Cytochrome P450 family 3","Cysteine protease","Lysine demethylase","SLC su
perfamily of solute carriers","Cytochrome P450 family 3A","Cysteine protease CA clan","Jumonji domain-containing","SLC03 and SLC07 families of heteromeric amino acid transporters (HATs)","Cytochrome P
450 3A4","Cysteine protease C1A family","SLC07 Cationic amino acid transporter/glycoprotein-associated family"}

> <pathway_chembl>
{Enzymes,Transporters,"Cytochrome P450","Chromatin modifying enzymes","SLC superfamily of solute carriers","Carbonic anhydrases","CYP3 family","1.14.11.- Histone demethylases","SLC3 and SLC7 families 
of heteromeric amino acid transporters (HATs)","SLC15 family of peptide transporters","SLC7 family"}

> <pathway_reactome>
{Metabolism,"DNA Repair","Transport of small molecules","Immune System","Metabolism of lipids","DNA Double-Strand Break Repair","SLC-mediated transmembrane transport","Cytokine Signaling in Immune sys
tem","Reversible hydration of carbon dioxide","Biosynthesis of specialized proresolving mediators (SPMs)","Homology Directed Repair","Transport of inorganic cations/anions and amino acids/oligopeptide
s","Signaling by Interleukins","Biosynthesis of DHA-derived SPMs","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Amino acid transport across the plasma membrane","Inter
leukin-12 family signaling","Proton/oligopeptide cotransporters","Biosynthesis of maresins","HDR through Homologous Recombination (HRR)","Interleukin-12 signaling","Biosynthesis of maresin-like SPMs",
"Homologous DNA Pairing and Strand Exchange","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{SLC15A3,SLC15A4,SLC38A5}

> <broad_moa>
{}

> <synonyms>
{DL-HISTIDINE,DLHISTIDINE,4998-57-6,4998576,"2-amino-3-(1H-imidazol-4-yl)propanoic acid","2amino3(1Himidazol4yl)propanoic acid",H-DL-His-OH,HDLHisOH,"2-amino-3-(1H-imidazol-5-yl)propanoic acid","2amin
o3(1Himidazol5yl)propanoic acid","Histidine, DL-","Histidine, DL",MFCD00005208,"alpha-Amino-1H-imidazole-4-propionic acid","alphaAmino1Himidazole4propionic acid","2-amino-3-(3H-imidazol-4-yl)propanoic
 acid","2amino3(3Himidazol4yl)propanoic acid",T2A2532,T4826,histidine,"L-Histidine monohydrochloride monohydrat"}

> <pdid>
PD010235

> <targets>
{"Mitochondrial Metabolism"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{773}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 16 15  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   11.6999    2.2500    0.0000 C   0  0
   10.4010    1.5002    0.0000 O   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2992    0.7496    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 15 16  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24462

> <plate>
PLATE 013

> <well>
F5

> <supplier_cmpd_name>
nerolidol

> <ctcr_id>
4060

> <supplier_cmpd_id>
T2S2172

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

> <pd_targets>
{ALOX15,FTL}

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

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover",Lipoxygenases}

> <pathway_reactome>
{Metabolism,"Vesicle-mediated transport","Metabolism of lipids","Membrane Trafficking","Biosynthesis of specialized proresolving mediators (SPMs)","trans-Golgi Network Vesicle Budding","Biosynthesis o
f DPA-derived SPMs","Golgi Associated Vesicle Biogenesis","Biosynthesis of DPAn-3 SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{trans-Nerolidol,transNerolidol,7212-44-4,7212444,40716-66-3,40716663,"(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol","(6E)3,7,11trimethyldodeca1,6,10trien3ol","3,7,11-Trimethyldodeca-1,6,10-trien-3-o
l","3,7,11Trimethyldodeca1,6,10trien3ol","(E)-3,7,11-Trimethyldodeca-1,6,10-trien-3-ol","(E)3,7,11Trimethyldodeca1,6,10trien3ol","FCI 119b",Peruviol,3,7,11-Trimethyl-1,11Trimethyl1,6,10-dodecatrien-3-
o,10dodecatrien3o,T2S2172,1502251,nerolidol,NEROLIDOL}

> <pdid>
PD001334

> <targets>
{Bacterial,Endogenous Metabolite,Fungal,Parasite}

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

> <pubchem_cids>
{5284507}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  8  7  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.1992    0.0004    0.0000 O   0  0
    3.9000    2.2500    0.0000 O   0  0
    2.6000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  4  8  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24463

> <plate>
PLATE 013

> <well>
F6

> <supplier_cmpd_name>
L-Valine

> <ctcr_id>
11359

> <supplier_cmpd_id>
T2O2776

> <smiles>
CC(C)C(C(=O)O)N

> <pd_targets>
{SLC7A5,LMNA,FFP}

> <pathway_gtopdb>
{Transporter,"Electrochemical transporter","SLC superfamily of solute carriers","SLC03 and SLC07 families of heteromeric amino acid transporters (HATs)","SLC07 Cationic amino acid transporter/glycopro
tein-associated family","Other nuclear protein",Enzyme,Transferase}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC3 and SLC7 families of heteromeric amino acid transporters (HATs)","SLC7 family"}

> <pathway_reactome>
{"Transport of small molecules","SLC-mediated transmembrane transport","Transport of inorganic cations/anions and amino acids/oligopeptides","Amino acid transport across the plasma membrane","Cell Cyc
le",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{VALIN,DL-Valine,DLValine,516-06-3,516063,"2-Amino-3-methylbutanoic acid","2Amino3methylbutanoic acid",H-DL-Val-OH,HDLValOH,"Valine, DL-","Valine, DL","DL-2-Amino-3-methylbutanoic acid","DL2Amino3meth
ylbutanoic acid","NSC 9755",MFCD00004267,"2-Amino-3-methylbutanoic acid, DL-","2Amino3methylbutanoic acid, DL","DL-2-Aminoisovaleric Acid","DL2Aminoisovaleric Acid",valina,"DL-.alpha.-Aminoisovaleric 
acid","DL.alpha.Aminoisovaleric acid",CHEB,T2O2776,L-Valine}

> <pdid>
PD010194

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{1182}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  8  7  0  0  0  0            999 V2000
    3.9000    2.2500    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  0
    2.6000   -1.5000    0.0000 N   0  0
    5.1992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  3  7  1  0
  2  8  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24464

> <plate>
PLATE 013

> <well>
F7

> <supplier_cmpd_name>
threonine

> <ctcr_id>
12923

> <supplier_cmpd_id>
T2O2777

> <smiles>
CC(C(C(=O)O)N)O

> <pd_targets>
{LMNA}

> <pathway_gtopdb>
{"Other nuclear protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{TARS,TARS2,THNSL1}

> <broad_moa>
{}

> <synonyms>
{DL-Threonine,DLThreonine,"2-amino-3-hydroxybutanoic acid","2amino3hydroxybutanoic acid",80-68-2,80682,H-DL-Thr-OH,HDLThrOH,7004-04-8,7004048,"DL-2-Amino-3-hydroxybutanoic acid","DL2Amino3hydroxybutan
oic acid",H-DL-allo-Thr-OH,HDLalloThrOH,144-98-9,144989,"Threonine, DL-","Threonine, DL",UNII-760PJT2SS0,UNII760PJT2SS0,760PJT2SS0,DL-allothreonine,DLallothreonine,CHEBI:38263,DL-allo-Threonine,DLallo
Threonine,Allothreonine,T2O2777,threonine}

> <pdid>
PD001101

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{205}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    5.2103   -5.9944    0.0000 C   0  0
    3.9097   -5.2471    0.0000 C   0  0
    3.9057   -3.7463    0.0000 C   0  0
    5.2029   -2.9932    0.0000 C   0  0
    2.6044   -2.9986    0.0000 C   0  0
    1.3071   -3.7516    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 O   0  0
    1.2990    5.2500    0.0000 C   0  0
    2.5980    6.0000    0.0000 O   0  0
    0.0000    6.0000    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.3164   -2.2191    0.0000 C   0  0
   -1.3163   -2.2193    0.0000 C   0  0
    2.6003    1.4978    0.0000 O   0  0
    3.8990    0.7455    0.0000 C   0  0
    5.1996    1.4928    0.0000 O   0  0
    3.8964   -0.7545    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 10  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  3
 20 14  1  0
 11 21  1  0
 21 22  1  0
 22  8  1  0
 22 23  1  0
 22 24  1  0
  9 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24465

> <plate>
PLATE 013

> <well>
F8

> <supplier_cmpd_name>
Praeruptorin A

> <ctcr_id>
12391

> <supplier_cmpd_id>
T4S1419

> <smiles>
CC=C(C)C(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C

> <pd_targets>
{HSD17B10,TP53,CYP3A4,ALDH1A1,KDM4E,RORC,ABCB1}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Epigenetic regulator",Oxidoreductase,"Cytochrome P450",Eraser,"Nuclear receptor","Cytochrome P450 family 3","Lysine demethylase","Nuclear hormone receptor subfamily 1",
"Cytochrome P450 family 3A","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group F member 3",Transporter,"Primar
y active transporter","ATP-binding cassette","ABCB subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Chromatin modifying enzymes","Nuclear hormone receptors","CYP3 family","1.14.11.- Histone demethylases","1F. Retinoic acid-related orphans",Transporters,"ATP-bind
ing cassette transporter family","ABCB subfamily"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Gene expression (Transcription)","Metabolism of amino acids and derivatives","Cell Cycle Checkpoints","Metabolism of lipids","Biological oxidations","RNA Polymerase II Transc
ription","Branched-chain amino acid catabolism","G1/S DNA Damage Checkpoints","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Generic Transcript
ion Pathway","p53-Dependent G1/S DNA damage checkpoint","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Transcriptional regulation by RUNX3","p53-Dependent G1 DNA Damage Response","Biosynthesi
s of maresins","RUNX3 Regulates Immune Response and Cell Migration","Stabilization of p53","Biosynthesis of maresin-like SPMs","Autodegradation of the E3 ubiquitin ligase COP1","Abacavir transport and
 metabolism","Abacavir transmembrane transport"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Praeruptorin A","(-)-Praeruptorin A","()Praeruptorin A",14017-71-1,14017711,"(+/-)-Praeruptorin A","(+/)Praeruptorin A",73069-25-7,73069257,73069-27-9,73069279,"(+)-Praeruptorin A","(+)Praeruptorin 
A",HMS3342I13,DB-050267,DB050267,FT-0689307,FT0689307,T3777,T4S1419}

> <pdid>
PD065098

> <targets>
{p38,Akt}

> <classes>
{MAPK,"PI3K/Akt/mTOR signaling"}

> <pubchem_cids>
{73189387}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 11 12  0  0  0  0            999 V2000
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 S   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10  3  1  0
  9 11  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24466

> <plate>
PLATE 013

> <well>
F9

> <supplier_cmpd_name>
Guanine

> <ctcr_id>
11333

> <supplier_cmpd_id>
T2A2537

> <smiles>
c1nc2c([nH]1)c(=S)nc([nH]2)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{6-Thioguanine,6Thioguanine,thioguanine,154-42-7,154427,Tioguanine,2-Amino-6-mercaptopurine,2Amino6mercaptopurine,6-Mercaptoguanine,6Mercaptoguanine,Tioguanin,Tabloid,Lanvis,2-Amino-6-purinethiol,2Ami
no6purinethiol,"2-Amino 6MP","2Amino 6MP",2-Aminopurin-6-thiol,2Aminopurin6thiol,2-Aminopurine-6-thiol,2Aminopurine6thiol,2-Aminopurine-6(1H)-thione,2Aminopurine6(1H)thione,"Wellcome U3B",6-Mercap,6Me
rcap,T3089,T2A2537,Thioguanine,Guanine}

> <pdid>

> <targets>
{DNMT1}

> <classes>
{Chromatin/Epigenetic}

> <pubchem_cids>
{2723601}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 12 11  0  0  0  0            999 V2000
    5.2000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  0
    2.6000   -1.5000    0.0000 N   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 N   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3992    0.0004    0.0000 N   0  0
    9.0999    2.2500    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  3  7  1  0
  1  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24467

> <plate>
PLATE 013

> <well>
F10

> <supplier_cmpd_name>
L-Arginine

> <ctcr_id>
11360

> <supplier_cmpd_id>
T3S0364

> <smiles>
C(CC(C(=O)O)N)CN=C(N)N

> <pd_targets>
{KMT2A,MEN1,FFP}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Reader,Transferase,Bromodomain}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ARGININ,DL-Arginine,DLArginine,7200-25-1,7200251,arginin,H-DL-Arg-OH,HDLArgOH,"2-amino-5-guanidinopentanoic acid","2amino5guanidinopentanoic acid",MFCD00063117,"2-amino-5-carbamimidamidopentanoic aci
d","2amino5carbamimidamidopentanoic acid",7004-12-8,7004128,UNII-FL26NTK3EP,UNIIFL26NTK3EP,D(-)-Arginine,D()Arginine,"DL-2-Amino-5-guanidinopentanoic acid","DL2Amino5guanidinopentanoic acid","DL-Argin
ine, free base","DLArginine, free base",FL26NTK,T3S0364,L-Arginine}

> <pdid>
PD050607

> <targets>
{IL-2}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{232}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 75 83  0  0  1  0            999 V2000
   16.8928   -9.7451    0.0000 C   0  0
   15.5948   -8.9932    0.0000 C   0  0  1  0  0  0
   14.2947   -9.7413    0.0000 C   0  0  1  0  0  0
   12.9968   -8.9894    0.0000 C   0  0  2  0  0  0
   12.9989   -7.4894    0.0000 C   0  0  2  0  0  0
   14.2991   -6.7412    0.0000 C   0  0  1  0  0  0
   15.5970   -7.4932    0.0000 O   0  0
   14.2982   -5.2404    0.0000 O   0  0
   15.5971   -4.4884    0.0000 C   0  0  2  0  0  0
   15.5983   -2.9884    0.0000 C   0  0  2  0  0  0
   16.8980   -2.2395    0.0000 O   0  0
   18.1965   -2.9906    0.0000 C   0  0  2  0  0  0
   18.1951   -4.4906    0.0000 C   0  0  1  0  0  0
   16.8955   -5.2395    0.0000 C   0  0  1  0  0  0
   16.8946   -6.2395    0.0000 O   0  0
   19.4935   -5.2417    0.0000 O   0  0
   19.4953   -2.2386    0.0000 O   0  0
   19.4945   -0.7378    0.0000 C   0  0
   20.7934    0.0142    0.0000 C   0  0  2  0  0  0
   20.7947    1.5142    0.0000 C   0  0  2  0  0  0
   22.0944    2.2630    0.0000 C   0  0  1  0  0  0
   23.3928    1.5119    0.0000 C   0  0  2  0  0  0
   23.3915    0.0118    0.0000 C   0  0  1  0  0  0
   22.0918   -0.7370    0.0000 O   0  0
   24.6921   -0.7371    0.0000 O   0  0
   25.9915    0.0140    0.0000 C   0  0
   25.9902    1.5140    0.0000 O   0  0
   27.2921   -0.7349    0.0000 C   0  0  1  0  0  0
   27.2904    0.7651    0.0000 C   0  0
   28.5886    1.5167    0.0000 C   0  0
   29.8885    0.7682    0.0000 C   0  0  2  0  0  0
   29.8902   -0.7318    0.0000 C   0  0
   31.1901   -1.4803    0.0000 C   0  0
   32.4883   -0.7288    0.0000 C   0  0
   32.4865    0.7712    0.0000 C   0  0  1  0  0  0
   31.1866    1.5197    0.0000 C   0  0  1  0  0  0
   31.1849    3.0197    0.0000 C   0  0
   32.4831    3.7712    0.0000 C   0  0
   33.7830    3.0227    0.0000 C   0  0  2  0  0  0
   33.7847    1.5227    0.0000 C   0  0  2  0  0  0
   35.0846    0.7742    0.0000 C   0  0
   36.3828    1.5257    0.0000 C   0  0
   36.3810    3.0257    0.0000 C   0  0  1  0  0  0
   35.0811    3.7742    0.0000 C   0  0  2  0  0  0
   36.3973    4.4937    0.0000 C   0  0
   33.7804    4.4811    0.0000 C   0  0
   33.7296    5.4798    0.0000 O   0  0
   37.6815    3.7750    0.0000 O   0  0
   38.9810    3.0242    0.0000 C   0  0  1  0  0  0
   40.2819    3.7712    0.0000 C   0  0  1  0  0  0
   41.5792    3.0182    0.0000 C   0  0  2  0  0  0
   41.5757    1.5182    0.0000 C   0  0  2  0  0  0
   40.2750    0.7712    0.0000 C   0  0
   38.9777    1.5241    0.0000 O   0  0
   42.8730    0.7652    0.0000 O   0  0
   42.8799    3.7652    0.0000 O   0  0
   40.2854    5.2711    0.0000 O   0  0
   33.7864    0.0227    0.0000 C   0  0
   30.3200    2.0187    0.0000 C   0  0
   28.5920   -1.4833    0.0000 C   0  0  2  0  0  0
   28.5938   -2.9833    0.0000 C   0  0
   27.2956   -3.7349    0.0000 C   0  0
   25.9957   -2.9864    0.0000 C   0  0
   25.9940   -1.4864    0.0000 C   0  0
   28.6128   -4.4525    0.0000 C   0  0
   25.9802   -4.4557    0.0000 C   0  0
   29.8873    1.7682    0.0000 C   0  0
   24.6924    2.2608    0.0000 O   0  0
   22.0957    3.7630    0.0000 O   0  0
   19.4963    2.2653    0.0000 O   0  0
   14.2976   -2.2396    0.0000 C   0  0
   12.9990   -2.9903    0.0000 O   0  0
   12.1336   -6.9882    0.0000 O   0  0
   11.6966   -9.7375    0.0000 O   0  0
   14.2925  -11.2413    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  6
  9  8  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 14 15  1  1
 13 16  1  6
 12 17  1  1
 17 18  1  0
 19 18  1  6
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 23 25  1  6
 25 26  1  0
 26 27  2  0
 28 26  1  1
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  3
 33 34  1  0
 35 34  1  1
 35 36  1  0
 36 31  1  0
 36 37  1  0
 37 38  1  0
 39 38  1  1
 39 40  1  0
 40 35  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 39  1  0
 44 45  1  1
 44 46  1  0
 46 47  1  0
 43 48  1  1
 49 48  1  1
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 49  1  0
 52 55  1  1
 51 56  1  1
 50 57  1  6
 40 58  1  1
 36 59  1  1
 32 60  1  0
 60 28  1  0
 60 61  1  6
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 28  1  0
 62 65  1  0
 62 66  1  0
 31 67  1  6
 22 68  1  1
 21 69  1  6
 20 70  1  1
 10 71  1  1
 71 72  1  0
  5 73  1  1
  4 74  1  1
  3 75  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24468

> <plate>
PLATE 013

> <well>
F11

> <supplier_cmpd_name>
Hederacoside D

> <ctcr_id>
11977

> <supplier_cmpd_id>
T3790

> <smiles>
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]3[C@@]4(CC[C@@H]([C@@]3(C)CO)O[C@H]3[C@@H
]([C@H]([C@H](CO3)O)O)O)C)C)[C@@H]1CC(CC2)(C)C)C)O)O)O)CO)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Hederacoside D","Cauloside D",760961-03-3,760961033,"Kizuta Saponin K10",CHEMBL538919,CHEBI:69375,12672-45-6,12672456,BDBM50322750,MFCD22572710,s9011,AKOS037514688,ACN-035199,ACN035199,CCG-270630,CC
G270630,Y0102,Q27137714,T3790}

> <pdid>
PD065068

> <targets>
{TNF-¦Á}

> <classes>
{Apoptosis}

> <pubchem_cids>
{21630094}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 40 44  0  0  1  0            999 V2000
   -0.4131   -0.5338    0.0000 C   0  0
    1.0856   -0.5676    0.0000 C   0  0  1  0  0  0
    0.3078   -1.8492    0.0000 O   0  0
    1.8659   -1.9175    0.0000 C   0  0  2  0  0  0
    3.3040   -1.5823    0.0000 C   0  0  2  0  0  0
    4.7367   -2.0817    0.0000 C   0  0  1  0  0  0
    4.8924   -0.6625    0.0000 C   0  0
    6.1783    0.1098    0.0000 O   0  0
    3.5181   -0.1137    0.0000 C   0  0
    3.0840    1.2516    0.0000 C   0  0
    3.9023    2.4294    0.0000 C   0  0  2  0  0  0
    2.7032    3.2694    0.0000 C   0  0  2  0  0  0
    1.5277    2.2506    0.0000 C   0  0
    1.9486    0.7391    0.0000 C   0  0
    4.0425    3.9085    0.0000 C   0  0
    3.4241    5.2751    0.0000 C   0  0
    5.5384    3.7975    0.0000 C   0  0
    2.4200   -1.1355    0.0000 C   0  0
    4.7608   -3.5645    0.0000 C   0  0
    3.3325   -4.0226    0.0000 C   0  0  1  0  0  0
    2.4554   -2.8057    0.0000 C   0  0  2  0  0  0
    1.3167   -3.7799    0.0000 O   0  0
    1.0691   -5.2602    0.0000 C   0  0
    2.2270   -6.2138    0.0000 O   0  0
   -0.3362   -5.7869    0.0000 C   0  0
   -0.5837   -7.2671    0.0000 C   0  0
   -1.9876   -7.7956    0.0000 C   0  0
   -2.2320   -9.2756    0.0000 C   0  0
   -1.0724  -10.2272    0.0000 C   0  0
    0.3314   -9.6988    0.0000 C   0  0
    0.5758   -8.2188    0.0000 C   0  0
    2.8635   -5.4474    0.0000 C   0  0
    3.7777   -3.2419    0.0000 O   0  0
    4.2892   -4.6529    0.0000 C   0  0
    3.3242   -5.8013    0.0000 O   0  0
    5.7661   -4.9148    0.0000 C   0  0
    0.8460   -3.0144    0.0000 O   0  0
   -0.6172   -2.6802    0.0000 C   0  0
   -1.6383   -3.7790    0.0000 O   0  0
   -1.0586   -1.2467    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  1  1  0
  2  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 11 10  1  6
 11 12  1  0
 12 13  1  6
 13 14  1  0
 14  2  1  0
 12 15  1  0
 15 11  1  0
 15 16  1  0
 15 17  1  0
  9 18  1  0
  6 19  1  0
 19 20  1  0
 20 21  1  0
 21  5  1  0
 21 22  1  6
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 20 32  1  6
  6 33  1  6
 33 34  1  0
 34 35  2  0
 34 36  1  0
  4 37  1  6
 37 38  1  0
 38 39  2  0
 38 40  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24469

> <plate>
PLATE 013

> <well>
G2

> <supplier_cmpd_name>
Euphorbia factor L1

> <ctcr_id>
13274

> <supplier_cmpd_id>
T2S0410

> <smiles>
C1[C@@]2(O1)[C@H]([C@@H]1[C@@](C(=O)/C(=C\[C@@H]3[C@H](CC2)C3(C)C)/C)(C[C@@H]([C@@H]1OC(=O)Cc1ccccc1)C)OC(=O)C)OC(=O)C

> <pd_targets>
{MAPT,RORC}

> <pathway_gtopdb>
{"Other cytosolic protein","Transcription factor",Enzyme,"Nuclear receptor",Protease,"Nuclear hormone receptor subfamily 1","Cysteine protease","Nuclear hormone receptor subfamily 1 group F","Cysteine
 protease CA clan","Nuclear hormone receptor subfamily 1 group F member 3","Cysteine protease C1A family"}

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

> <pathway_reactome>
{"Neuronal System","Gene expression (Transcription)","Transmission across Chemical Synapses","RNA Polymerase II Transcription","Neurotransmitter receptors and postsynaptic signal transmission","Generi
c Transcription Pathway","Activation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX3","Post NMDA receptor activation events","RUNX3 Regulates Immune Response and Cell M
igration","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{UPHORBIASTEROI,Euphorbiasteroid,"Euphorbia factor L1",28649-59-4,28649594,76376-43-7,76376437,s9410,AKOS037515097,ZINC169295078}

> <pdid>
PD065411

> <targets>
{Others,AMPK}

> <classes>
{Others,Epigenetics,PI3K/Akt/mTOR}

> <pubchem_cids>
{101306826}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 13 12  0  0  0  0            999 V2000
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7992    0.0004    0.0000 O   0  0
    6.5000    2.2500    0.0000 O   0  0
    3.9000    2.2507    0.0000 C   0  0
    5.1985    3.0016    0.0000 O   0  0
    2.6007    3.0003    0.0000 O   0  0
    3.9000   -0.7500    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  5 10  1  0
 10 11  2  0
 10 12  1  0
  5 13  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24470

> <plate>
PLATE 013

> <well>
G3

> <supplier_cmpd_name>
Citric acid

> <ctcr_id>
13767

> <supplier_cmpd_id>
T5S0636

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

> <pd_targets>
{ALDH1A1,PLIN1,NCE103,CA4,AROQ,TRPV4,PLIN5,CASR,PDCD6,CHP1,CALM1,CADPS,CALM2,CALM3,CADPS2,NRXN1,GSK3A,GSK3B,IMPA1,PKD2L1,FUMC,AKR1B1,ICD,BLANDM-1}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Ion channel","Membrane receptor",Oxidoreductase,Lyase,"Voltage-gated ion channel","Family C G protein-coupled receptor",Kinase,Hydrolase,"Transient receptor potential c
hannel","Ion receptor (family C GPCR)","Protein Kinase","Calcium sensing receptor","CMGC protein kinase group","CMGC protein kinase GSK family"}

> <pathway_chembl>
{Enzymes,"Ion channels",Receptors,"Carbonic anhydrases","Voltage-gated ion channels","G protein-coupled receptors","Inositol phosphate turnover","1.-.-.- Oxidoreductases","Transient Receptor Potential
 channels","Calcium-sensing receptor","Inositol monophosphatase"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Signal Transduction","Neuronal System","Biological oxidations","Metabolism of lipids","O2/CO2 exchange in erythrocytes","Ion channel transport","Signaling b
y GPCR","Metabolism of carbohydrates","Transmission across Chemical Synapses","Protein-protein interactions at synapses","Inositol phosphate metabolism","Phase I - Functionalization of compounds","Tri
glyceride metabolism","Erythrocytes take up carbon dioxide and release oxygen","Stimuli-sensing channels","GPCR downstream signalling","Glycosaminoglycan metabolism","Neurotransmitter receptors and po
stsynaptic signal transmission","Neurexins and neuroligins","Synthesis of IP2",IP,"and Ins in the cytosol","Metabolism of steroids","Ethanol oxidation","Triglyceride catabolism","TRP channels","G alph
a (i) signalling events","Hyaluronan metabolism","Activation of NMDA receptors and postsynaptic events","Metabolism of steroid hormones","Hyaluronan uptake and degradation","Post NMDA receptor activat
ion events","Pregnenolone biosynthesis","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Ras activation upon Ca2+ influx through NMDA receptor"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"citric acid",77-92-9,"2-hydroxypropane-1,2,3-tricarboxylic acid","Citric acid, anhydrous","Anhydrous citric acid",Citro,Citretten,Aciletten,Chemfill,"Hydrocerol A","1,2,3-Propanetricarboxylic acid, 
2-hydroxy-","Kyselina citronova","2-hydroxy-1,2,3-propanetricarboxylic acid","2-Hydroxytricarballylic acid","Citric acid anhydrous","Caswell No. 221C","F 0001 (polycarboxylic acid)","3-Carboxy-3-hydro
xypentane-1,5-dioic acid","2-Hydroxypropanetricarboxylic acid","FEMA No. 2306","FEMA Number 2306",K-Lyte,"Kyselina citronova (Czech)","K-Lyte DS","CCRIS 3292","HSDB 911","EPA Pesticide Chemical Code 0
21801",Uro-trainer,AI3-06286,UNII-XF417D3PSL,"Suby G",MFCD00011669,"NSC 30279","NSC 626579","BRN 0782061",CHEMBL1261,XF417D3PSL,"Kyselina 2-hydroxy-1,2,3-propantrikarbonova (Czech)","Kyselina 2-hydrox
y-1,2,3-propantrikarbonova",CHEBI:30769,".beta.-Hydroxytricarballylic acid",citr,NSC30279,NSC-30279,NSC626579,NSC-626579,"Citric acid, 99",NCGC00090954-03,E330,DSSTox_CID_332,"E 330","beta-Hydroxytric
arballylic acid","CITRATE ANION",DSSTox_RID_75520,DSSTox_GSID_20332,citric-acid,"Citric acid, 99, pure, anhydrous","2-hydroxy-1,2,3-propanetricarboxylic","Citric acid (USAN:JAN)",CAS-77-92-9,"1,3-Prop
anetricarboxylic acid, 2-hydroxy-","Citric acid, 99.5, for analysis, anhydrous",NSC-112226,"EINECS 201-069-1",Citraclean,Citronensaeure,"Anhydrous citrate","citric acid group",2fwp,4aci,4nrm,H3cit,"Ci
tric acid, anhydrous (USP:JAN)","Citric Acid,(S)","Citric acid,anhydrous","Citric acid (8CI)","K-Lyte (Salt/Mix)",PubChem20283,1i2s,1o4l,1rq2,1y4a,2bo4,2c4v,2fw6,4to8,"Citraclean (Salt/Mix)",ACMC-209p
cr,"Citric acid-(13C6)","Citric Acid (Anhydrous)",10402-15-0,Spectrum3_001850,"WLN: QV1XQVQ1VQ",beta-Hydroxytricarballylate,cid_311,"K-Lyte/Cl (Salt/Mix)","K-Lyte DS (Salt/Mix)",bmse000076,HOC(CH2COOH
)2COOH,"EC 201-069-1",NCIStruc1_000057,NCIStruc2_000099,NCIOpen2_004062,NCIOpen2_004502,Oprea1_502996,BSPBio_003240,"Citric acid anhydrous (JAN)","4-03-00-01272 (Beilstein Handbook Reference)","Citric
 Acid, anhydrous, USP",MLS001066346,"citric acid (Fragrance Grade)","Citric acid, anhydrous (USP)","Anhydrous citric acid (JP17)",GTPL2478,"INS NO.330","Citric Acid (Industrial Grade)","Citric acid, a
nalytical standard",DTXSID3020332,BDBM14672,"Citric acid, p.a., 99.5",KBio3_002740,INS-330,4o61,"Citric acid 5 solution in water","Citric acid, Electrophoresis Grade",HMS1787N01,HMS2268B04,Pharmakon16
00-01300013,ZINC895081,"Citric acid 10 solution in water","Citric acid 50 solution in water",HY-N1428,STR12052,"1,2,3-Tricarboxy-2-hydroxypropane",Tox21_113436,Tox21_202405,Tox21_300124,ANW-37129,ANW-
44011,BBL002530,NSC759606,s5761,SBB008922,STK286098,AKOS000119911,"Citric acid, LR, anhydrous, >=99","2-hydroxy-1,2,3-propanetricarboxylate",CS-6965,DB04272,MCULE-7981253226,NE10694,NSC-759606,"3-Carb
oxy-3-hydroxypentane-1,5-dioate","Citric acid, >=99.5, FCC, FG","Citric acid, ACS reagent, >=99.5","Citric Acid, anhydrous powder, A.C.S.","2-Hydroxy-1,3-propanetricarboxylic acid",NCGC00090954-01,NCG
C00090954-02,NCGC00090954-04,NCGC00090954-05,NCGC00254055-01,NCGC00259954-01,AK116143,BP-31028,"Citric Acid, anhydrous granular, A.C.S.",NCI60_022579,SMR000471840,"2-hydroxy-1,2,3-propanetricarboxyic 
acid",SBI-0206765.P001,"Citric acid, SAJ first grade, >=99.5","2-Hydroxy-1,2,3-propane tricarboxylic acid","2-Hydroxy-1,2,3-propanenetricarboxylic acid",B7297,C1949,"Citric Acid, Aqueous Solution (Foo
d Grade)","Citric acid, Vetec(TM) reagent grade, 99",E-330,FT-0623957,FT-0665073,FT-0728530,ST50308093,T8019,"Citric acid, 99.6, ACS reagent, anhydrous",1466-EP2269610A2,1466-EP2269986A1,1466-EP226998
8A2,1466-EP2269989A1,1466-EP2269990A1,1466-EP2270002A1,1466-EP2270003A1,1466-EP2270006A1,1466-EP2270008A1,1466-EP2270011A1,1466-EP2270017A1,1466-EP2270505A1,1466-EP2272516A2,1466-EP2272537A2,1466-EP22
72817A1,1466-EP2272822A1,1466-EP2272825A2,1466-EP2272827A1,1466-EP2272832A1,1466-EP2272834A1,1466-EP2272841A1,1466-EP2272843A1,1466-EP2275102A1,1466-EP2275105A1,1466-EP2275401A1,1466-EP2275403A1,1466-
EP2275404A1,1466-EP2275410A1,1466-EP2275411A2,1466-EP2275412A1,1466-EP2275413A1,1466-EP2275414A1,1466-EP2277507A1,1466-EP2277848A1,1466-EP2277858A1,1466-EP2277866A1,1466-EP2277867A2,1466-EP2280000A1,1
466-EP2280001A1,1466-EP2280003A2,1466-EP2280004A1,1466-EP2280009A1,1466-EP2280010A2,1466-EP2280012A2,1466-EP2280020A1,1466-EP2280021A1,1466-EP2281559A1,1466-EP2281563A1,1466-EP2281813A1,1466-EP2281816
A1,1466-EP2281817A1,1466-EP2281818A1,1466-EP2281819A1,1466-EP2281820A2,1466-EP2281823A2,1466-EP2284149A1,1466-EP2284160A1,1466-EP2284169A1,1466-EP2284178A2,1466-EP2284179A2,1466-EP2286795A1,1466-EP228
6811A1,1466-EP2287153A1,1466-EP2287155A1,1466-EP2287156A1,1466-EP2287160A1,1466-EP2287161A1,1466-EP2287162A1,1466-EP2287165A2,1466-EP2287166A2,1466-EP2287167A1,1466-EP2289509A2,1466-EP2289510A1,1466-E
P2289518A1,1466-EP2289876A1,1466-EP2289879A1,1466-EP2289883A1,1466-EP2289887A2,1466-EP2289888A2,1466-EP2289890A1,1466-EP2289893A1,1466-EP2292227A2,1466-EP2292228A1,1466-EP2292231A1,1466-EP2292233A2,14
66-EP2292234A1,1466-EP2292592A1,1466-EP2292593A2,1466-EP2292611A1,1466-EP2292612A2,1466-EP2292615A1,1466-EP2292617A1,1466-EP2292619A1,1466-EP2292620A2,1466-EP2292621A1,1466-EP2292622A1,1466-EP2292628A
2,1466-EP2295053A1,1466-EP2295401A2,1466-EP2295402A2,1466-EP2295406A1,1466-EP2295407A1,1466-EP2295408A1,1466-EP2295410A1,1466-EP2295412A1,1466-EP2295413A1,1466-EP2295414A1,1466-EP2295415A1,1466-EP2295
416A2,1466-EP2295418A1,1466-EP2295424A1,1466-EP2295426A1,1466-EP2295427A1,1466-EP2295432A1,1466-EP2295433A2,1466-EP2295437A1,1466-EP2298731A1,1466-EP2298734A2,1466-EP2298735A1,1466-EP2298736A1,1466-EP
2298742A1,1466-EP2298744A2,1466-EP2298746A1,1466-EP2298747A1,1466-EP2298748A2,1466-EP2298750A1,1466-EP2298751A2,1466-EP2298754A1,1466-EP2298755A1,1466-EP2298757A2,1466-EP2298758A1,1466-EP2298759A1,146
6-EP2298767A1,1466-EP2298768A1,1466-EP2298772A1,1466-EP2298775A1,1466-EP2298776A1,1466-EP2298778A1,1466-EP2298779A1,1466-EP2301536A1,1466-EP2301538A1,1466-EP2301544A1,1466-EP2301922A1,1466-EP2301923A1
,1466-EP2301925A1,1466-EP2301928A1,1466-EP2301929A1,1466-EP2301930A1,1466-EP2301931A1,1466-EP2301933A1,1466-EP2301934A1,1466-EP2301935A1,1466-EP2301936A1,1466-EP2301937A1,1466-EP2301939A1,1466-EP23019
40A1,1466-EP2301941A1,1466-EP2305219A1,1466-EP2305248A1,1466-EP2305250A1,1466-EP2305257A1,1466-EP2305633A1,1466-EP2305636A1,1466-EP2305641A1,1466-EP2305646A1,1466-EP2305651A1,1466-EP2305652A2,1466-EP2
305653A1,1466-EP2305655A2,1466-EP2305657A2,1466-EP2305659A1,1466-EP2305663A1,1466-EP2305664A1,1466-EP2305666A1,1466-EP2305668A1,1466-EP2305672A1,1466-EP2305673A1,1466-EP2305674A1,1466-EP2305675A1,1466
-EP2305682A1,1466-EP2305683A1,1466-EP2305684A1,1466-EP2305687A1,1466-EP2305808A1,1466-EP2308479A2,1466-EP2308492A1,1466-EP2308510A1,1466-EP2308562A2,1466-EP2308812A2,1466-EP2308828A2,1466-EP2308838A1,
1466-EP2308839A1,1466-EP2308849A1,1466-EP2308850A1,1466-EP2308851A1,1466-EP2308854A1,1466-EP2308857A1,1466-EP2308861A1,1466-EP2308869A1,1466-EP2308871A1,1466-EP2308872A1,1466-EP2308873A1,1466-EP230887
5A1,1466-EP2308877A1,1466-EP2308879A1,1466-EP2311455A1,1466-EP2311494A1,1466-EP2311807A1,1466-EP2311808A1,1466-EP2311809A1,1466-EP2311810A1,1466-EP2311811A1,1466-EP2311814A1,1466-EP2311818A1,1466-EP23
11820A1,1466-EP2311821A1,1466-EP2311822A1,1466-EP2311823A1,1466-EP2311824A1,1466-EP2311827A1,1466-EP2311829A1,1466-EP2311830A1,1466-EP2311831A1,1466-EP2311834A1,1466-EP2311837A1,1466-EP2311839A1,1466-
EP2311840A1,1466-EP2311842A2,1466-EP2311850A1,1466-EP2314574A1,1466-EP2314575A1,1466-EP2314576A1,1466-EP2314577A1,1466-EP2314584A1,1466-EP2314585A1,1466-EP2314586A1,1466-EP2314587A1,1466-EP2314589A1,1
466-EP2314593A1,1466-EP2316457A1,1466-EP2316458A1,1466-EP2316459A1,1466-EP2316470A2,1466-EP2316824A1,1466-EP2316825A1,1466-EP2316826A1,1466-EP2316827A1,1466-EP2316828A1,1466-EP2316829A1,1466-EP2316831
A1,1466-EP2316832A1,1466-EP2316833A1,1466-EP2316834A1,1466-EP2316835A1,1466-EP2316836A1,1466-EP2316837A1,1466-EP2316974A1,1466-EP2371799A1,1466-EP2371802A1,1466-EP2371811A2,1466-EP2371814A1,1466-EP237
2017A1,1466-EP2374454A1,1466-EP2374526A1,1466-EP2374780A1,1466-EP2374781A1,1466-EP2374790A1,1466-EP2374895A1,1466-EP2377510A1,1466-EP2377848A1,1466-EP2380568A1,C00158,D00037,111855-EP2295439A1,111855-
EP2298761A1,AE-562/40806920,"Citric acid, BioUltra, anhydrous, >=99.5 (T)",Q159683,J-520099,"1,2,3-Propanetricarboxylic acid, 2-hydroxy- (9CI)",Z56754862,"Citric acid, certified reference material, Tr
aceCERT(R)","Citric acid, meets USP testing specifications, anhydrous",F2191-0222,8F5D336A-442D-434A-9FB0-E400FF74E343,"Citrate standard for IC, 1000 mg/L, analytical standard","1,2,3-PROPANETRICARBOX
YLIC ACID,2-HYDROXY  (CITRIC ACID)","Citric acid, United States Pharmacopeia (USP) Reference Standard","Citric acid, anhydrous, cell culture tested, plant cell culture tested","Citric acid, anhydrous,
 European Pharmacopoeia (EP) Reference Standard","Citric acid, anhydrous, free-flowing, Redi-Dri(TM), ACS reagent, >=99.5","Citric acid, for molecular biology, anhydrous, Rnase and Protease free",T5S0
636,"Citric acid"}

> <pdid>
PD008874

> <targets>
{Others,Antibiotic,Apoptosis,Bacterial,Endogenous Metabolite}

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

> <pubchem_cids>
{311}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 28 32  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.4133    1.7530    0.0000 C   0  0
    1.8032    3.1233    0.0000 N   0  0
    0.3114    2.9665    0.0000 C   0  0
   -0.5701    4.1788    0.0000 C   0  0
    0.0400    5.5491    0.0000 C   0  0
    1.5317    5.7059    0.0000 C   0  0
    2.4134    4.4924    0.0000 C   0  0
    3.9053    4.6489    0.0000 O   0  0
    2.1418    7.0762    0.0000 C   0  0
    1.2602    8.2897    0.0000 O   0  0
   -0.2316    8.1329    0.0000 C   0  0
   -1.1133    9.3464    0.0000 O   0  0
   -0.8417    6.7626    0.0000 C   0  0
   -1.6822    7.9814    0.0000 C   0  0
   -3.1799    7.8988    0.0000 C   0  0
   -1.4181    5.3777    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11  6  1  0
 11 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17  9  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
  7 21  1  0
 21  4  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 23  1  0
 28  3  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24471

> <plate>
PLATE 013

> <well>
G4

> <supplier_cmpd_name>
7-Ethylcamptothecin

> <ctcr_id>
13011

> <supplier_cmpd_id>
T3S1955

> <smiles>
CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)C4(CC)O)C2=NC5=CC=CC=C51

> <pd_targets>
{TOP1}

> <pathway_gtopdb>
{Enzyme,Isomerase}

> <pathway_chembl>
{Enzymes,"DNA topoisomerases"}

> <pathway_reactome>
{"Metabolism of proteins","Post-translational protein modification",SUMOylation,"SUMO E3 ligases SUMOylate target proteins","SUMOylation of DNA replication proteins"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ETHYLCAMPTOTHECI,"7-Ethyl camptothecin","7Ethyl camptothecin",7-Ethylcamptotrecin,7Ethylcamptotrecin,SCHEMBL19236135,STL452995,AKOS032948412,LS-14929,LS14929,FT-0659091,FT0659091,T3S1955,7-Ethylcampt
othecin}

> <pdid>
PD087453

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{9810521}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 11 10  0  0  1  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0  1  0  0  0
    7.7989    1.5002    0.0000 C   0  0
    6.5000    2.2500    0.0000 O   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0992    0.7496    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  7 10  1  0
 10 11  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24472

> <plate>
PLATE 013

> <well>
G5

> <supplier_cmpd_name>
Linalool

> <ctcr_id>
1021

> <supplier_cmpd_id>
T2S2264

> <smiles>
CC(C)=CCC[C@@](C)(O)C=C

> <pd_targets>
{ALOX15,AMPC,TRPM8}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase,"Ion channel",Hydrolase,"Voltage-gated ion channel","Transient receptor potential channel"}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover",Lipoxygenases,"Ion channels","Voltage-gated ion channels","Transient Receptor Potential channels"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Biosynthesis of specialized proresolving mediators (SPMs)","Biosynthesis of DPA-derived SPMs","Biosynthesis of DPAn-3 SPMs","Biosynthesis of DPAn-3-derived protecti
ns and resolvins","Transport of small molecules","Ion channel transport","Stimuli-sensing channels","TRP channels"}

> <broad_targets>
{}

> <broad_moa>
{anticonvulsant}

> <synonyms>
{(-)-Linalool,()Linalool,126-91-0,126910,L-Linalool,LLinalool,"(R)-3,7-dimethylocta-1,6-dien-3-ol","(R)3,7dimethylocta1,6dien3ol",(3R)-Linalool,(3R)Linalool,(R)-(-)-Linalool,(R)()Linalool,"1,6-Octadie
n-3-ol, 3,7-dimethyl-, (3R)-","1,6Octadien3ol, 3,7dimethyl, (3R)","(R)-3,7-Dimethyl-1,6-octadien-3-ol","(R)3,7Dimethyl1,6octadien3ol",(R)-linalool,(R)linalool,UNII-3U21E3V8I2,UNII3U21E3V8I2,CHEBI:28,(
3R)-3,(3R)3,7-dimethylocta,7dimethylocta,T2S2264,1501212,Linalool,"LINALOOL (+)"}

> <pdid>
PD001445

> <targets>
{Apoptosis,Endogenous Metabolite,iGluR}

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

> <pubchem_cids>
{443158}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 46 52  0  0  0  0            999 V2000
   -3.7811    0.2108    0.0000 C   0  0
   -2.4780    0.9537    0.0000 C   0  0
   -1.1701    0.1892    0.0000 N   0  0
   -2.1650   -1.4293    0.0000 C   0  0
   -1.1841   -1.1841    0.0000 C   0  0
   -2.2982   -0.5465    0.0000 C   0  0
   -2.3052    0.7287    0.0000 C   0  0
   -1.1981    1.3733    0.0000 C   0  0
   -0.0841    0.7357    0.0000 C   0  0
   -0.0771   -0.5325    0.0000 C   0  0
    0.6796   -1.2822    0.0000 C   0  0
    1.9058   -1.0650    0.0000 C   0  0
   -0.0841    1.8497    0.0000 C   0  0
    2.4944    0.0841    0.0000 C   0  0
    4.4632    2.0459    0.0000 C   0  0
    4.1059    3.2791    0.0000 C   0  0
    1.6536    3.2791    0.0000 C   0  0
    0.5255    2.7396    0.0000 C   0  0
    0.6937    1.5064    0.0000 C   0  0
    1.9198    1.2752    0.0000 C   0  0
    2.5224    2.3752    0.0000 C   0  0
    3.9876    2.0494    0.0000 O   0  0
    4.4389    0.6181    0.0000 C   0  0
    3.4252   -0.4875    0.0000 O   0  0
    5.9039    0.2923    0.0000 C   0  0
    6.3571   -1.1376    0.0000 C   0  0
    7.8220   -1.4602    0.0000 C   0  0
    8.8338   -0.3529    0.0000 C   0  0
    8.3808    1.0770    0.0000 C   0  0
    6.9159    1.3997    0.0000 C   0  0
   10.3002   -0.6727    0.0000 O   0  0
   11.3105    0.4361    0.0000 C   0  0
    1.9854    1.8163    0.0000 O   0  0
    5.1426    4.3528    0.0000 O   0  0
    6.5968    3.9849    0.0000 C   0  0
    3.3223   -1.1613    0.0000 O   0  0
    2.6381   -2.4971    0.0000 C   0  0
    3.4516   -3.7573    0.0000 O   0  0
    1.1400   -2.5719    0.0000 C   0  0
    0.1668   -2.6972    0.0000 O   0  0
    1.1310   -3.8462    0.0000 C   0  0
   -1.2076    2.8762    0.0000 O   0  0
   -2.5109    3.6188    0.0000 C   0  0
   -2.6667   -1.4619    0.0000 C   0  0
   -3.1547   -2.8811    0.0000 O   0  0
   -4.6268   -3.1689    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
 13  3  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19  9  1  0
 19 20  1  0
 20 14  1  0
 20 21  1  0
 21 17  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  2  3
 30 25  1  0
 28 31  1  0
 31 32  1  0
 17 33  1  0
 16 34  1  0
 34 35  1  0
 14 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 11 40  1  0
 40 41  1  0
  8 42  1  0
 42 43  1  0
  5 44  1  0
 44 45  1  0
 45 46  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24473

> <plate>
PLATE 013

> <well>
G6

> <supplier_cmpd_name>
Crassicauline A

> <ctcr_id>
13017

> <supplier_cmpd_id>
T3S1892

> <smiles>
CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6(CC4C5C6OC(=O)C7=CC=C(C=C7)OC)O)OC)OC(=O)C)OC)OC)COC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Crassicauline A",79592-91-9,79592919,C35H49NO10,"Crassicauline I",Crassicauline-A,CrassicaulineA,"3-Deoxyyunaconitine;Crassicaulin A","3Deoxyyunaconitine;Crassicaulin A",DTXSID701000610,"Bulleyaconi
tine A; Crassicauline A",BCP25729,9165AF,s9398,CCG-270323,CCG270323,FT-0698988,FT0698988,Q-100832,Q100832,T3S1892}

> <pdid>
PD087638

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{157539}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 47 52  0  0  1  0            999 V2000
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 S   0  0
    1.3000   -0.7500    0.0000 O   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.5993    0.0004    0.0000 O   0  0
   14.2050    3.9778    0.0000 C   0  0
   14.9415    2.6711    0.0000 C   0  0
   16.4414    2.6560    0.0000 C   0  0
   14.1785    1.3787    0.0000 C   0  0
   14.9154    0.0712    0.0000 C   0  0  2  0  0  0
   14.1547   -1.2216    0.0000 N   0  0
   12.6948   -1.5420    0.0000 C   0  0
   11.9385   -0.8878    0.0000 O   0  0
   12.5904   -3.0018    0.0000 C   0  0  2  0  0  0
   11.2922   -2.2487    0.0000 N   0  0
   11.2943   -0.7479    0.0000 C   0  0
   12.5946   -0.0001    0.0000 O   0  0
    9.9961    0.0052    0.0000 C   0  0  2  0  0  0
    9.9961    1.5052    0.0000 C   0  0
    8.6970    2.2552    0.0000 C   0  0  1  0  0  0
    7.3980    1.5052    0.0000 C   0  0  1  0  0  0
    6.0989    2.2552    0.0000 C   0  0
    6.0989    3.7552    0.0000 C   0  0
    5.1000    4.9659    0.0000 C   0  0
    5.8500    6.2650    0.0000 N   0  0
    7.3980    6.0052    0.0000 C   0  0
    8.6970    6.7552    0.0000 C   0  0
    9.9960    6.0052    0.0000 C   0  0
    9.9961    4.5052    0.0000 C   0  0
    8.6970    3.7552    0.0000 C   0  0
    7.3980    4.5052    0.0000 C   0  0
    7.3980    0.0052    0.0000 N   0  0
    6.0990   -0.7448    0.0000 C   0  0
    8.6970   -0.7448    0.0000 C   0  0
   13.9043   -3.6462    0.0000 O   0  0
   14.8939   -2.5268    0.0000 C   0  0  2  0  0  0
   15.5046   -3.8968    0.0000 O   0  0
   16.3938   -2.5392    0.0000 C   0  0  2  0  0  0
   17.3875   -3.6618    0.0000 C   0  0
   18.7628   -3.0631    0.0000 C   0  0
   18.6184   -1.5700    0.0000 C   0  0
   17.1546   -1.2464    0.0000 N   0  0
   16.4154    0.0588    0.0000 C   0  0
   17.1761    1.3516    0.0000 O   0  0
   12.5878   -4.5030    0.0000 C   0  0
   11.2879   -5.2516    0.0000 C   0  0
   13.8857   -5.2548    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  2  5  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
 10  9  1  1
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  2  0
 18 16  1  1
 18 19  1  0
 20 19  1  1
 20 21  1  0
 21 22  1  6
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 20  1  0
 30 31  2  0
 31 23  1  0
 31 26  1  0
 21 32  1  0
 32 33  1  0
 32 34  1  0
 34 18  1  0
 14 35  1  0
 35 36  1  0
 36 11  1  0
 36 37  1  1
 36 38  1  0
 38 39  1  1
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 38  1  0
 42 43  1  0
 43 10  1  0
 43 44  2  0
 14 45  1  0
 45 46  1  0
 45 47  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24474

> <plate>
PLATE 013

> <well>
G7

> <supplier_cmpd_name>
Dihydroergotoxine mesylate

> <ctcr_id>
12368

> <supplier_cmpd_id>
TMS0418

> <smiles>
CS(O)(=O)=O.CC(C)C[C@@H]1N2C(=O)[C@](NC(=O)[C@@H]3C[C@H]4[C@@H](Cc5c[nH]c6cccc4c56)N(C)C3)(O[C@@]2(O)[C@@H]2CCCN2C1=O)C(C)C

> <pd_targets>
{ADRA1A,ABCB1,DRD2,DRD1,DRD5,DRD3,HTR7,HTR2B}

> <pathway_gtopdb>
{"Membrane receptor",Transporter,"Family A G protein-coupled receptor","Primary active transporter","Small molecule receptor (family A GPCR)","ATP-binding cassette","Monoamine receptor","ABCB subfamil
y","Adrenergic receptor","Dopamine receptor","Serotonin receptor"}

> <pathway_chembl>
{Receptors,Transporters,"G protein-coupled receptors","ATP-binding cassette transporter family",Adrenoceptors,"ABCB subfamily","Dopamine receptors","5-Hydroxytryptamine receptors"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Signaling by GPCR","Abacavir transport and metabolism","GPCR ligand binding","Abacavir transmembrane transport","Class A/1 (Rhodopsin-like receptors)","Amine ligand-
binding receptors",Adrenoceptors,"Dopamine receptors",Disease,"Infectious disease","Leishmania infection","Leishmania parasite growth and survival","Anti-inflammatory response favouring Leishmania par
asite infection","ADORA2B mediated anti-inflammatory cytokines production","Serotonin receptors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"dihydroergocryptine mesylate","Dihydro-alpha-ergocryptine mesylate","Dihydroalphaergocryptine mesylate",UNII-Z4I7BU58DN,UNIIZ4I7BU58DN,14271-05-7,14271057,Z4I7BU58DN,29261-93-6,29261936,"Dihydro-a-e
rgocriptine Mesylate","Dihydroaergocriptine Mesylate","CCRIS 6730","EINECS 238-163-7","EINECS 2381637","Almirid (TN)","EINECS 249-537-4","EINECS 2495374",alpha-d,alphad,TMS0418,"Dihydroergotoxine mesy
late"}

> <pdid>
PD013563

> <targets>
{"GABA Receptor"}

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

> <pubchem_cids>
{159729}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 37 40  0  0  0  0            999 V2000
    2.1713    3.7525    0.0000 C   0  0
    3.1761    2.6388    0.0000 C   0  0
    4.6437    2.9528    0.0000 C   0  0
    5.1065    4.3805    0.0000 C   0  0
    4.1017    5.4942    0.0000 O   0  0
    6.5741    4.6944    0.0000 C   0  0
    7.0369    6.1221    0.0000 C   0  0
    6.0321    7.2358    0.0000 C   0  0
    8.5046    6.4361    0.0000 C   0  0
    8.9671    7.8630    0.0000 O   0  0
    9.5094    5.3224    0.0000 O   0  0
    2.7140    1.2135    0.0000 C   0  0
    3.5957    0.0000    0.0000 C   0  0
    2.7140   -1.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 O   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -2.5807   -4.4691    0.0000 C   0  0
   -5.2134   -4.4693    0.0000 C   0  0
   -2.5981    0.0000    0.0000 C   0  0
    1.2990   -3.7500    0.0000 O   0  0
    1.4540    2.2420    0.0000 C   0  0
    1.4540   -2.2420    0.0000 C   0  0
    3.1758   -2.6407    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  3
 21 15  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 24  1  0
 30 31  1  0
 30 32  1  0
 25 33  1  0
 22 34  1  0
 16 35  1  0
 15 36  1  0
 14 37  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24475

> <plate>
PLATE 013

> <well>
G8

> <supplier_cmpd_name>
Ganoderic acid A

> <ctcr_id>
12317

> <supplier_cmpd_id>
T6S1141

> <smiles>
CC(CC(=O)CC(C)C(=O)O)C1CC(C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C)O

> <pd_targets>
{TNF}

> <pathway_gtopdb>
{"Secreted protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Immune System","Cytokine Signaling in Immune system","Signaling by Interleukins","Interleukin-10 signaling"}

> <broad_targets>
{}

> <broad_moa>
{"JAK inhibitor"}

> <synonyms>
{"Ganoderic acid A",81907-62-2,81907622,GA?A,BCP13011,9436AF,"7beta,15alpha-Dihydroxy-3,11,23-trioxo-5alpha-lanost-8-en-26-oic acid","7beta,15alphaDihydroxy3,11,23trioxo5alphalanost8en26oic acid",T6S1
141}

> <pdid>
PD078307

> <targets>
{NF-¦ÊB,Apoptosis,Autophagy,Endogenous Metabolite}

> <classes>
{NF-¦ªb,Apoptosis,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{14109402}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2990   -3.7500    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -5.2508    0.0000 C   0  0
   -0.0012   -6.0029    0.0000 C   0  0
   -0.0035   -7.5029    0.0000 C   0  0
   -1.3038   -8.2509    0.0000 C   0  0
   -2.6016   -7.4988    0.0000 C   0  0
   -2.5992   -5.9988    0.0000 C   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3032    3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  2  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  3
 11 12  1  0
 12  6  1  0
 10 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 13  1  0
  4 19  1  0
 19 20  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24476

> <plate>
PLATE 013

> <well>
G9

> <supplier_cmpd_name>
5-Methyl-7-methoxyisoflavone

> <ctcr_id>
13768

> <supplier_cmpd_id>
T2P2963

> <smiles>
CC1=CC(=CC2=C1C(=O)C(=CO2)C3=CC=CC=C3)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{METHYL7METHOXYISOFLAVON,5-Methyl-7-methoxyisoflavone,5Methyl7methoxyisoflavone,82517-12-2,82517122,7-Methoxy-5-methyl-3-phenyl-4H-chromen-4-one,7Methoxy5methyl3phenyl4Hchromen4one,7-methoxy-5-methyl-
3-phenylchromen-4-one,7methoxy5methyl3phenylchromen4one,UNII-NHW23TRU3M,UNIINHW23TRU3M,NHW23TRU3M,"4H-1-Benzopyran-4-one, 7-methoxy-5-methyl-3-phenyl-","4H1Benzopyran4one, 7methoxy5methyl3phenyl",5-me
thyl-7-methoxy-,5methyl7methoxy,T2P2963}

> <pdid>
PD002496

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{2734290}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 18 18  0  0  0  0            999 V2000
    6.4983   -0.7414    0.0000 O   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8933    0.7554    0.0000 C   0  0
    3.0257    1.2526    0.0000 O   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.3170    2.2179    0.0000 O   0  0
    1.2999    2.2084    0.0000 C   0  0
    2.1662    1.7088    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
  9 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17  7  1  0
 17 18  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24477

> <plate>
PLATE 013

> <well>
G10

> <supplier_cmpd_name>
Voglibose

> <ctcr_id>
773

> <supplier_cmpd_id>
T6723

> <smiles>
OCC(CO)NC1CC(O)(CO)C(O)C(O)C1O

> <pd_targets>
{GAA,SI,MGAM,AGL,MGAM2}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{Enzymes,"3.2.1.- Glycosidases"}

> <pathway_reactome>
{Disease,"Digestion and absorption",Metabolism,"Diseases of metabolism",Digestion,"Metabolism of carbohydrates","Diseases of carbohydrate metabolism","Digestion of dietary carbohydrate","Glycogen meta
bolism","Glycogen storage diseases","Intestinal saccharidase deficiencies","Glycogen breakdown (glycogenolysis)","Glycogen storage disease type II (GAA)"}

> <broad_targets>
{MGAM}

> <broad_moa>
{"glucosidase inhibitor"}

> <synonyms>
{"AO 128",Voglibosa,AKOS015902441,MCULE-7006460094,MCULE7006460094,112653-29-9,112653299,LS-13902,LS13902,FT-0630921,FT0630921,A25630,S4101,Voglibose}

> <pdid>
PD000460

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5677}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 16 18  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  2  1  0
 16 11  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24478

> <plate>
PLATE 013

> <well>
G11

> <supplier_cmpd_name>
Anthraquinone

> <ctcr_id>
2488

> <supplier_cmpd_id>
TMO2787

> <smiles>
O=C1c2ccccc2C(=O)c3ccccc13

> <pd_targets>
{KMT2A,MEN1,CDC25B}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Reader,Phosphatase,Bromodomain,"Protein Phosphatase","Serine/threonine/tyrosine protein phosphatase"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"Mitotic G2-G2/M phases","G2/M Transition","Cyclin A/B1/B2 associated events during G2/M transition"}

> <broad_targets>
{CDC25B}

> <broad_moa>
{"CDC inhibitor"}

> <synonyms>
{84-65-1,84651,"84 65 1","anthracene-9,10-dione","anthracene9,10dione","anthracene 9,10 dione","9,10-Anthraquinone","9,10Anthraquinone","9,10 Anthraquinone","9,10-Anthracenedione","9,10Anthracenedione
","9,10 Anthracenedione",Ant,TMO2787,1502103,Anthraquinone,ANTHRAQUINONE}

> <pdid>
PD001384

> <targets>
{Virus Protease}

> <classes>
{irritant,Anti-infection}

> <pubchem_cids>
{6780}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 14 15  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.6012    3.0008    0.0000 C   0  0
   -3.9020    3.7494    0.0000 C   0  0
   -3.9051    5.2494    0.0000 O   0  0
   -5.1997    2.9971    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10  4  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24479

> <plate>
PLATE 013

> <well>
H2

> <supplier_cmpd_name>
1-Naphthaleneacetic acid

> <ctcr_id>
13769

> <supplier_cmpd_id>
TMO2790

> <smiles>
C1=CC=C2C(=C1)C=CC=C2CC(=O)O

> <pd_targets>
{AKR1B1}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"1.-.-.- Oxidoreductases"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of steroids","Metabolism of steroid hormones","Pregnenolone biosynthesis"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"NAPHTHALENEACETIC ACI","1-Naphthylacetic acid","1Naphthylacetic acid",86-87-3,86873,"1-NAPHTHALENEACETIC ACID","1NAPHTHALENEACETIC ACID","2-(Naphthalen-1-Yl)Acetic Acid","2(Naphthalen1Yl)Acetic Acid
","Naphthalene-1-acetic acid","Naphthalene1acetic acid","1-Naphthalene acetic acid","1Naphthalene acetic acid",Transplantone,Phyomone,"alpha-Naphthylacetic acid","alphaNaphthylacetic acid",Planofix,"F
ruitone N",Stop-Dr,StopDr,TMO2790,"1-Naphthaleneacetic acid"}

> <pdid>
PD008449

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{6862}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 60 68  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -2.2500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0  1  0  0  0
   -5.1961   -1.5000    0.0000 C   0  0  1  0  0  0
   -6.6243   -1.0595    0.0000 C   0  0
   -7.4982   -2.2786    0.0000 C   0  0  1  0  0  0
   -6.6088   -3.4865    0.0000 C   0  0  2  0  0  0
   -7.4810   -4.7043    0.0000 C   0  0  1  0  0  0
   -8.9106   -4.2499    0.0000 C   0  0  1  0  0  0
   -8.9202   -2.7499    0.0000 O   0  0
  -10.4297   -4.5369    0.0000 O   0  0
  -10.9948   -5.9264    0.0000 C   0  0
  -10.0741   -7.1105    0.0000 C   0  0  2  0  0  0
   -8.5882   -6.9052    0.0000 C   0  0
   -8.0230   -5.5157    0.0000 C   0  0
  -10.6392   -8.5000    0.0000 C   0  0
   -7.0081   -6.1278    0.0000 C   0  0
   -5.3399   -4.4931    0.0000 C   0  0
    2.6003    1.4978    0.0000 O   0  0
    3.8990    0.7455    0.0000 C   0  0  2  0  0  0
    3.8939   -0.7546    0.0000 O   0  0
    5.1904   -1.5090    0.0000 C   0  0  1  0  0  0
    6.4920   -0.7635    0.0000 C   0  0  2  0  0  0
    6.4971    0.7365    0.0000 C   0  0  1  0  0  0
    5.2007    1.4910    0.0000 C   0  0  1  0  0  0
    5.2090    2.9918    0.0000 O   0  0
    6.5124    3.7358    0.0000 C   0  0  1  0  0  0
    6.5229    5.2358    0.0000 C   0  0  1  0  0  0
    7.8272    5.9767    0.0000 C   0  0  1  0  0  0
    9.1210    5.2177    0.0000 C   0  0  2  0  0  0
    9.1105    3.7178    0.0000 C   0  0  1  0  0  0
    7.8063    2.9768    0.0000 O   0  0
    9.9731    3.2118    0.0000 C   0  0
   10.4252    5.9587    0.0000 O   0  0
    7.8376    7.4767    0.0000 O   0  0
    5.2292    5.9948    0.0000 O   0  0
    7.8010    1.4797    0.0000 O   0  0
    9.0971    0.7230    0.0000 C   0  0  2  0  0  0
    9.0868   -0.7770    0.0000 O   0  0
   10.3806   -1.5360    0.0000 C   0  0
   11.6848   -0.7950    0.0000 C   0  0  2  0  0  0
   11.6952    0.7050    0.0000 C   0  0  1  0  0  0
   10.4014    1.4639    0.0000 C   0  0  1  0  0  0
   10.4083    2.4639    0.0000 O   0  0
   12.9994    1.4460    0.0000 O   0  0
   12.9787   -1.5539    0.0000 O   0  0
    7.7884   -1.5180    0.0000 O   0  0
    5.1821   -3.0098    0.0000 C   0  0
    3.8794   -3.7535    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  7  6  1  6
  7  8  1  0
  8  9  1  0
  9  4  1  0
  9 10  1  0
 10  1  1  0
  9 11  1  1
  8 12  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15  7  1  0
 15 16  1  1
 17 16  1  1
 18 17  1  1
 18 14  1  0
 18 19  1  0
 20 19  1  6
 20 21  1  0
 21 17  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 20  1  0
 24 27  1  6
 19 28  1  6
 14 29  1  1
  2 30  1  1
 31 30  1  1
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 31  1  0
 36 37  1  6
 38 37  1  1
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 38  1  0
 42 44  1  6
 41 45  1  1
 40 46  1  6
 39 47  1  6
 35 48  1  1
 49 48  1  1
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 49  1  0
 54 55  1  6
 53 56  1  1
 52 57  1  6
 34 58  1  6
 33 59  1  1
 59 60  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24480

> <plate>
PLATE 013

> <well>
H3

> <supplier_cmpd_name>
Liriope muscari baily saponins C

> <ctcr_id>
13418

> <supplier_cmpd_id>
T3809

> <smiles>
C1[C@@H](CC2=CC[C@@H]3[C@@H]([C@]2(C1)C)CC[C@]1([C@H]3C[C@H]2[C@@H]1[C@@H]([C@@]1(O2)OC[C@H](CC1)C)C)C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O[C@@H]1OC[C@H]([
C@@H]([C@H]1O)O)O)O)CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{YN034,"Liriope muscari baily saponins C",HY-N0345,HYN0345,s9517,AKOS030573516,ZINC252482948,CS-0008903,CS0008903,T3809}

> <pdid>
PD098471

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{21630000}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 13 14  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.1904   -2.6376    0.0000 C   0  0
   -4.6588   -2.9478    0.0000 C   0  0
   -5.1250   -4.3735    0.0000 O   0  0
   -5.6608   -1.8315    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24481

> <plate>
PLATE 013

> <well>
H4

> <supplier_cmpd_name>
Indole-3-acetic acid

> <ctcr_id>
13770

> <supplier_cmpd_id>
T2O2791

> <smiles>
C1=CC=C2C(=C1)C(=CN2)CC(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"NDOLE3ACETIC ACI","indole-3-acetic acid","indole3acetic acid",87-51-4,87514,"3-Indoleacetic acid","3Indoleacetic acid","indoleacetic acid",Heteroauxin,"1H-Indole-3-acetic acid","1HIndole3acetic acid
","1H-indol-3-ylacetic acid","1Hindol3ylacetic acid","2-(1H-Indol-3-yl)acetic acid","2(1HIndol3yl)acetic acid",Rhizopin,"Indol-3-ylacetic acid","Indol3ylacetic acid",3-Iaa,3Iaa,"Rhizopon A",3-Indolyla
,3Indolyla,T2O2791,"Indole-3-acetic acid"}

> <pdid>
PD004861

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{802}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  9  9  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  5  7  1  0
  4  8  1  0
  3  9  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24482

> <plate>
PLATE 013

> <well>
H5

> <supplier_cmpd_name>
Pyrogallol

> <ctcr_id>
13771

> <supplier_cmpd_id>
T3749

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

> <pd_targets>
{ALDH1A1,FFP,ALOX15,CA6,TDP1,LUXP,LMNA,P4HA1,CA1,CA4,HPGD,CA2,RECQL,HSD17B10,EGFR,FYN}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Other nuclear protein",Oxidoreductase,Transferase,Lyase,Hydrolase,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase EGFR family","Tyrosine prot
ein kinase Src family","Tyrosine protein kinase SrcA"}

> <pathway_chembl>
{Enzymes,Receptors,"Eicosanoid turnover","Carbonic anhydrases","Catalytic receptors",Lipoxygenases,"Prostaglandin synthases","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)"
,"Non-receptor tyrosine kinases (nRTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family","Src family"}

> <pathway_reactome>
{Metabolism,"DNA Repair","Cell Cycle","Extracellular matrix organization","Immune System","Transport of small molecules","Signal Transduction",Disease,"Biological oxidations","Metabolism of lipids","R
eversible hydration of carbon dioxide","DNA Double-Strand Break Repair",Mitotic,"Collagen formation","Cytokine Signaling in Immune system","O2/CO2 exchange in erythrocytes","Metabolism of amino acids 
and derivatives","Signaling by GPCR","Infectious disease","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Nonhomologous End-Joining (NHEJ)","M P
hase","Collagen biosynthesis and modifying enzymes","Signaling by Interleukins","Erythrocytes take up carbon dioxide and release oxygen","Branched-chain amino acid catabolism","GPCR downstream signall
ing","HIV Infection","Ethanol oxidation","Biosynthesis of DPA-derived SPMs","Mitotic Metaphase and Anaphase","Interleukin-12 family signaling","Biosynthesis of DHA-derived SPMs","G alpha (q) signallin
g events","Host Interactions of HIV factors","Biosynthesis of DPAn-3 SPMs","Mitotic Anaphase","Interleukin-12 signaling","Biosynthesis of D-series resolvins","Gastrin-CREB signalling pathway via PKC a
nd MAPK","The role of Nef in HIV-1 replication and disease pathogenesis","Biosynthesis of DPAn-3-derived protectins and resolvins","Nuclear Envelope (NE) Reassembly","Gene and protein expression by JA
K-STAT signaling after Interleukin-12 stimulation","EGFR Transactivation by Gastrin","Nef and signal transduction","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{pyrogallol,"benzene-1,2,3-triol","benzene1,2,3triol",87-66-1,87661,"1,2,3-trihydroxybenzene","1,2,3trihydroxybenzene","pyrogallic acid","1,2,3-benzenetriol","1,2,3benzenetriol","Fouramine Brown AP","
fourrine PG","fourrine 85",Pyro,Piral,"C.I. Oxidation Base 32","fouramine base ap","C.I. 76515",1,2,3-Trihydroxyben,3Trihydroxyben,T3749,Pyrogallol}

> <pdid>
PD044245

> <targets>
{Others,Apoptosis,Endogenous Metabolite,Fungal}

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

> <pubchem_cids>
{1057}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    3.5898   -2.1560    0.0000 C   0  0
    3.1497   -0.7220    0.0000 C   0  0
    4.1718    0.3758    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -2.3882    2.1623    0.0000 C   0  0
   -1.6774    3.4832    0.0000 C   0  0
   -0.2015    3.2154    0.0000 C   0  0
    1.2318    2.7732    0.0000 C   0  0
   -0.5788    4.6671    0.0000 O   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
   -2.6719    0.7452    0.0000 C   0  0
   -2.0841   -1.8307    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  6  1  0
 10 11  1  0
 10 12  1  0
  7 13  1  0
 13 14  1  0
 14 15  1  0
 15  4  1  0
 13 16  1  0
 13 17  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24483

> <plate>
PLATE 013

> <well>
H6

> <supplier_cmpd_name>
Alismoxide

> <ctcr_id>
13419

> <supplier_cmpd_id>
T6S2247

> <smiles>
CC(C)C1=CC2C(CCC2(C)O)C(CC1)(C)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{FT-0688316,FT0688316,T6S2247,Alismoxide}

> <pdid>
PD086974

> <targets>
{Others}

> <classes>
{Immunology/Inflammation,Others}

> <pubchem_cids>
{71773128}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 33 34  0  0  1  0            999 V2000
    0.3340    1.2824    0.0000 C   0  0
    1.7696    1.7171    0.0000 C   0  0
    2.1105    3.1778    0.0000 O   0  0
    2.8642    0.6902    0.0000 O   0  0
    2.5231   -0.7713    0.0000 C   0  0
    1.0197   -0.6897    0.0000 C   0  0
    0.4185   -1.9864    0.0000 C   0  0
    1.6226   -2.7208    0.0000 C   0  0
    2.8016   -3.4913    0.0000 C   0  0  2  0  0  0
    2.7951   -4.9833    0.0000 O   0  0
    4.0916   -5.7394    0.0000 C   0  0
    5.3937   -4.9947    0.0000 C   0  0
    4.0860   -7.2394    0.0000 O   0  0
    3.2509   -1.9754    0.0000 C   0  0
    2.5012   -1.3137    0.0000 C   0  0
    4.6224   -1.3751    0.0000 C   0  0
    4.7327    0.2161    0.0000 C   0  0  1  0  0  0
    5.9520    1.0635    0.0000 O   0  0
    5.5623    2.5120    0.0000 C   0  0
    6.5051    3.6787    0.0000 O   0  0
    4.0643    2.5889    0.0000 C   0  0
    3.2664    3.8591    0.0000 C   0  0
    3.4895    1.2209    0.0000 C   0  0  2  0  0  0
    2.1559    0.5422    0.0000 C   0  0  1  0  0  0
    0.6068    0.6396    0.0000 C   0  0
    1.0494   -0.4819    0.0000 O   0  0
   -0.4496   -0.5554    0.0000 C   0  0
   -1.1347   -1.8898    0.0000 O   0  0
   -1.2636    0.7056    0.0000 C   0  0
   -0.5785    2.0400    0.0000 C   0  0
   -2.7626    0.6321    0.0000 C   0  0
   -3.5766    1.8931    0.0000 C   0  0
   -5.0748    1.8196    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
 10 11  1  0
 11 12  1  0
 11 13  2  0
  9 14  1  0
 14 15  1  0
 14 16  2  0
 17 16  1  6
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 23 21  1  1
 23 17  1  0
 23 24  1  0
 24 25  1  0
 25  6  1  0
 24 26  1  6
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24484

> <plate>
PLATE 013

> <well>
H7

> <supplier_cmpd_name>
Eupalinolide A

> <ctcr_id>
12640

> <supplier_cmpd_id>
T6S2238

> <smiles>
CC(=O)OC\C1=C/C[C@H](OC(C)=O)\C(C)=C\[C@H]2OC(=O)C(=C)[C@@H]2[C@@H](C1)OC(=O)C(\C)=C\CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Eupalinolide A","Eupalinolide B",877822-41-8,877822418,C24H30O9,Eupalinolide-A,EupalinolideA,DTXSID50855825,HY-N0753,HYN0753,ZINC100067617,CS-0009781,CS0009781,N2752,Y0078,T6S2238}

> <pdid>
PD086970

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{71463992}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0031    0.0000 C   0  0
   -3.8976    0.7553    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
  9 11  1  0
 11  2  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24485

> <plate>
PLATE 013

> <well>
H8

> <supplier_cmpd_name>
Pulegone

> <ctcr_id>
12308

> <supplier_cmpd_id>
TCS0102

> <smiles>
CC1CCC(=C(C)C)C(=O)C1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Pulegone,p-Menth-4(8)-en-3-one,pMenth4(8)en3one,(+-)-Pulegone,(+)Pulegone,4(8)-p-Menthen-3-one,4(8)pMenthen3one,89-82-7,89827,15932-80-6,15932806,5-Methyl-2-(1-methylethylidene)cyclohexanone,5Methyl2
(1methylethylidene)cyclohexanone,2-Isopropylidene-5-methylcyclohexanone,2Isopropylidene5methylcyclohexanone,"Cyclohexanone, 5-methyl-2-(1-methylethylidene)-","Cyclohexanone, 5methyl2(1methylethylidene
)",d-p-Menth-4(8)-en-3-one,dpMenth4(8)en3one,1-I,1I,TCS0102}

> <pdid>
PD085564

> <targets>
{L-type calcium channel,Endogenous Metabolite,TRP Channel}

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

> <pubchem_cids>
{6988}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8983    0.7459    0.0000 C   0  0
   -2.6030    2.9977    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  2  1  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
  4 11  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24486

> <plate>
PLATE 013

> <well>
H9

> <supplier_cmpd_name>
Thymol

> <ctcr_id>
12172

> <supplier_cmpd_id>
T3S0717

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

> <pd_targets>
{TRPA1,LMNA,TRPM8,TRPV3}

> <pathway_gtopdb>
{"Ion channel","Other nuclear protein",Enzyme,"Unclassified protein","Voltage-gated ion channel",Isomerase,"Transient receptor potential channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Transient Receptor Potential channels"}

> <pathway_reactome>
{"Transport of small molecules","Cell Cycle","Ion channel transport",Mitotic,"Stimuli-sensing channels","M Phase","TRP channels","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (
NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{TRPA1}

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

> <synonyms>
{THYMOL,89-83-8,89838,2-Isopropyl-5-methylphenol,2Isopropyl5methylphenol,5-Methyl-2-isopropylphenol,5Methyl2isopropylphenol,"Thyme camphor",5-Methyl-2-(1-methylethyl)phenol,5Methyl2(1methylethyl)pheno
l,"Thymic acid",3-p-Cymenol,3pCymenol,6-Isopropyl-m-cresol,6Isopropylmcresol,"Phenol, 5-methyl-2-(1-methylethyl)-","Phenol, 5methyl2(1methylethyl)",6-Isopropyl-3-methylphenol,6Isopropyl3methylphenol,"
Isopropyl cresol",T3S0717,Thymol}

> <pdid>
PD009428

> <targets>
{Antibacterial}

> <classes>
{Microbiology&virology}

> <pubchem_cids>
{6989}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 13 13  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    0.0031    3.0008    0.0000 C   0  0
   -1.2947    3.7531    0.0000 O   0  0
    1.3032    3.7490    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9  2  1  0
  9 10  1  0
  4 11  1  0
 11 12  1  0
 11 13  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24487

> <plate>
PLATE 013

> <well>
H10

> <supplier_cmpd_name>
D-(+)-Galacturonic acid

> <ctcr_id>
8056

> <supplier_cmpd_id>
TJO2795

> <smiles>
OC1OC(C(O)C(O)C1O)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Hexopyranuronic acid","3,4,5,6-tetrahydroxyoxane-2-carboxylic acid","3,4,5,6tetrahydroxyoxane2carboxylic acid","Glucopyranuronic acid, D-","Glucopyranuronic acid, D","GLUCURONIC ACID (D)",NSC9248,NS
C-9248,"3,4,5,6-tetrahydroxy-2H-3,4,5,6-tetrahydropyran-2-carboxylic acid","3,4,5,6tetrahydroxy2H3,4,5,6tetrahydropyran2carboxylic acid","Polygalacturonic Acid",912483-14-8,912483148,a-d-gl,adgl,TJO27
95,"D-(+)-Galacturonic acid"}

> <pdid>
PD006732

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{610}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 13 13  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.1996    1.4928    0.0000 C   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0031    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24488

> <plate>
PLATE 013

> <well>
H11

> <supplier_cmpd_name>
Methyl eugenol

> <ctcr_id>
12373

> <supplier_cmpd_id>
T3S2259

> <smiles>
COC1=C(C=C(C=C1)CC=C)OC

> <pd_targets>
{ALDH1A1,LOX1.3,LOX1.1,AMPC,PPARD,PPARA,PPARG}

> <pathway_gtopdb>
{Enzyme,"Transcription factor",Oxidoreductase,Hydrolase,"Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group C","Nuclear hormone receptor subfamily 1 g
roup C member 2","Nuclear hormone receptor subfamily 1 group C member 1","Nuclear hormone receptor subfamily 1 group C member 3"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1C. Peroxisome proliferator-activated receptors"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Biological oxidations","The citric acid (TCA) cycle and respiratory electron transport","Metabolism of lipids","RNA Polymerase II Transcription","Phase I
 - Functionalization of compounds","Pyruvate metabolism and Citric Acid (TCA) cycle","Metabolism of steroids","Generic Transcription Pathway","Ethanol oxidation","Pyruvate metabolism","Regulation of c
holesterol biosynthesis by SREBP (SREBF)","Transcriptional Regulation by MECP2","Regulation of pyruvate dehydrogenase (PDH) complex","Activation of gene expression by SREBF (SREBP)","MECP2 regulates t
ranscription factors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Methyl eugenol",METHYLEUGENOL,93-15-2,93152,"4-Allyl-1,2-dimethoxybenzene","4Allyl1,2dimethoxybenzene",4-Allylveratrole,4Allylveratrole,"Eugenol methyl ether",O-Methyleugenol,OMethyleugenol,"Eugenyl
 methyl ether","3,4-Dimethoxyallylbenzene","3,4Dimethoxyallylbenzene","Methyl eugenol ether","1,2-Dimethoxy-4-(2-propenyl)benzene","1,2Dimethoxy4(2propenyl)benzene",T3S2259}

> <pdid>
PD098326

> <targets>
{GABAA}

> <classes>
{Neuroscience}

> <pubchem_cids>
{7127}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 15 15  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8926   -3.7566    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.1996    1.4928    0.0000 C   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0031    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
  6 14  1  0
 14 15  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24489

> <plate>
PLATE 014

> <well>
A2

> <supplier_cmpd_name>
Eugenol acetate

> <ctcr_id>
13431

> <supplier_cmpd_id>
T2S0490

> <smiles>
CC(=O)OC1=C(C=C(C=C1)CC=C)OC

> <pd_targets>
{PTGS1}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover",Cyclooxygenase}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Fatty acid metabolism","Arachidonic acid metabolism","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Eugenol acetate",Acetyleugenol,"EUGENYL ACETATE",93-28-7,93287,"4-Allyl-2-methoxyphenyl acetate","4Allyl2methoxyphenyl acetate",Aceteugenol,"Acetyl eugenol","1,3,4-Eugenol acetate","1,3,4Eugenol ace
tate","4-Allyl-2-methoxyphenol acetate","4Allyl2methoxyphenol acetate","Aceto eugenol",1-Acetoxy-2-methoxy-4-allylbenzene,1Acetoxy2methoxy4allylbenzene,Phenol,T2S0490}

> <pdid>
PD087967

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{7136}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 15 15  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.1996    1.4928    0.0000 O   0  0
   -3.8964   -0.7545    0.0000 C   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3032    3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  6 14  1  0
 14 15  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24490

> <plate>
PLATE 014

> <well>
A3

> <supplier_cmpd_name>
Isoeugenyl acetate

> <ctcr_id>
12589

> <supplier_cmpd_id>
T2S0491

> <smiles>
CC=CC1=CC(=C(C=C1)OC(=O)C)OC

> <pd_targets>
{AMPC}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Isoeugenol acetate","(2-methoxy-4-prop-1-enylphenyl) acetate","(2methoxy4prop1enylphenyl) acetate",Isoeugenol-acetat,Isoeugenolacetat,"2-Methoxy-4-((1E)-1-propenyl)phenyl acetate","2Methoxy4((1E)1pr
openyl)phenyl acetate",ACMC-1ALOC,ACMC1ALOC,SCHEMBL313563,DTXSID0052625,HMS3330F19,ANW-40020,ANW40020,AKOS024319069,MCULE-6344290850,MCULE6344290850,DB-002371,DB002371,FT-063,FT063,T2S0491,"Isoeugenyl
 acetate"}

> <pdid>
PD098451

> <targets>
{Antifungal}

> <classes>
{Microbiology&virology}

> <pubchem_cids>
{7137}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 68 71  0  0  0  0            999 V2000
    7.7751  -15.0212    0.0000 C   0  0
    9.0755  -14.2734    0.0000 C   0  0
    9.0776  -12.7726    0.0000 C   0  0
    7.7794  -12.0195    0.0000 C   0  0
    7.7815  -10.5187    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    7.7858   -7.5171    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 O   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8934   -5.2570    0.0000 C   0  0
   -5.1924   -6.0071    0.0000 C   0  0
   -6.4914   -5.2571    0.0000 C   0  0
   -6.4915   -3.7571    0.0000 C   0  0
   -5.1925   -3.0071    0.0000 O   0  0
   -7.7897   -3.0041    0.0000 C   0  0
   -7.7876   -1.5041    0.0000 O   0  0
   -7.7905   -6.0071    0.0000 O   0  0
   -5.1923   -7.5071    0.0000 O   0  0
   -2.5943   -6.0071    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
   10.3737  -15.0265    0.0000 C   0  0
   10.3716  -16.5273    0.0000 C   0  0
   11.6698  -17.2804    0.0000 C   0  0
   11.6676  -18.7813    0.0000 C   0  0
   10.3673  -19.5290    0.0000 C   0  0
   12.9658  -19.5343    0.0000 C   0  0
   14.2662  -18.7866    0.0000 O   0  0
   12.9637  -21.0352    0.0000 O   0  0
   14.2619  -21.7882    0.0000 C   0  0
   14.2620  -23.2883    0.0000 C   0  0
   15.5610  -24.0383    0.0000 C   0  0
   16.8600  -23.2883    0.0000 C   0  0
   16.8601  -21.7883    0.0000 C   0  0
   15.5610  -21.0383    0.0000 O   0  0
   18.1583  -21.0353    0.0000 C   0  0
   18.1562  -19.5344    0.0000 O   0  0
   19.4544  -18.7814    0.0000 C   0  0
   19.4545  -17.2814    0.0000 C   0  0
   20.7535  -16.5314    0.0000 C   0  0
   22.0526  -17.2814    0.0000 C   0  0
   22.0526  -18.7814    0.0000 C   0  0
   20.7535  -19.5314    0.0000 O   0  0
   23.3508  -19.5344    0.0000 C   0  0
   23.3487  -21.0344    0.0000 O   0  0
   23.3516  -16.5314    0.0000 O   0  0
   20.7535  -15.0314    0.0000 O   0  0
   18.1555  -16.5313    0.0000 O   0  0
   18.1591  -24.0384    0.0000 O   0  0
   15.5610  -25.5383    0.0000 O   0  0
   12.9629  -24.0383    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 25  1  0
 29 31  1  0
 31 32  1  0
 28 33  1  0
 27 34  1  0
 26 35  1  0
 20 36  1  0
 19 37  1  0
 18 38  1  0
  2 39  1  0
 39 40  2  3
 40 41  1  0
 41 42  2  3
 42 43  1  0
 42 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 47  1  0
 51 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 55  1  0
 59 61  1  0
 61 62  1  0
 58 63  1  0
 57 64  1  0
 56 65  1  0
 50 66  1  0
 49 67  1  0
 48 68  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24491

> <plate>
PLATE 014

> <well>
A4

> <supplier_cmpd_name>
Crocin I

> <ctcr_id>
12845

> <supplier_cmpd_id>
T3S0175

> <smiles>
CC(=CC=CC=C(C)C=CC=C(C)C(=O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)C=CC=C(C)C(=O)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ROCIN,Crocin,"Crocin I",42553-65-1,42553651,"Crocin centn",DB-050152,DB050152,FT-0624099,FT0624099,FT-0626631,FT0626631}

> <pdid>
PD013658

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{3510570}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3032    3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  4  1  0
  7 10  1  0
  6 11  1  0
 11 12  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24492

> <plate>
PLATE 014

> <well>
A5

> <supplier_cmpd_name>
Isoeugenol

> <ctcr_id>
13772

> <supplier_cmpd_id>
T2S0493

> <smiles>
CC=CC1=CC(=C(C=C1)O)OC

> <pd_targets>
{LEF}

> <pathway_gtopdb>
{Enzyme,Protease,"Metallo protease","Metallo protease MAE clan","Metallo protease M34 family"}

> <pathway_chembl>
{}

> <pathway_reactome>
{Disease,"Infectious disease","Uptake and actions of bacterial toxins","Uptake and function of anthrax toxins"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Iso-eugenol,Isoeugenol,"Phenol, 2-methoxy-4-(propenyl)-","Phenol, 2methoxy4(propenyl)",CHEBI:18224,DSSTox_CID_2413,DSSToxCID2413,DSSTox-CID-2413,"DSSTox CID 2413",DSSTox_RID_76581,DSSToxRID76581,DSST
ox-RID-76581,"DSSTox RID 76581",DSSTox_GSID_22413,DSSToxGSID22413,DSSTox-GSID-22413,"DSSTox GSID 22413",Propenylguaiacol,CAS-97-54-1,CAS97541,2-methoxy-4-propenyl-Phenol,2methoxy4propenylPhenol,2-meth
oxy-4-prop-1-enylphenol,2methoxy4prop1enylphenol,NCGC00091470-02,NCGC0009147002,Phenol,2-methoxy-4-(1E)-1-prope,2methoxy4(1E)1prope,T2S0493}

> <pdid>
PD014173

> <targets>
{Others,Bacterial}

> <classes>
{Others,Anti-infection}

> <pubchem_cids>
{7338}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 23 24  0  0  0  0            999 V2000
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 O   0  0
    0.0156   -5.9927    0.0000 C   0  0
    1.3110   -5.2364    0.0000 O   0  0
   -2.5795   -7.5040    0.0000 O   0  0
   -5.1828   -6.0130    0.0000 O   0  0
   -5.1932   -3.0131    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
    2.5951   -3.0031    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 13 15  1  0
 15 16  1  0
 12 17  1  0
 11 18  1  0
 10 19  1  0
  5 20  1  0
  4 21  1  0
  3 22  1  0
  1 23  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24493

> <plate>
PLATE 014

> <well>
A6

> <supplier_cmpd_name>
D-Trehalose

> <ctcr_id>
13449

> <supplier_cmpd_id>
T2O2798

> <smiles>
C(C1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O

> <pd_targets>
{LGALS1,LGALS3,LGALS8,LGALS9}

> <pathway_gtopdb>
{"Other cytosolic protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Metabolism of proteins","Gene expression (Transcription)","Immune System","Post-translational protein modification","RNA Polymerase II Transcription","Cytokine Signaling in Immune system","Post-tran
slational protein phosphorylation","Generic Transcription Pathway","Signaling by Interleukins","Transcriptional regulation by RUNX1","Interleukin-2 family signaling","RUNX1 regulates transcription of 
genes involved in differentiation of myeloid cells"}

> <broad_targets>
{}

> <broad_moa>
{"pharmacological chaperone"}

> <synonyms>
{TREHALOS,".alpha.-D-Glucopyranoside, .alpha.-D-glucopyranosyl",".alpha.DGlucopyranoside, .alpha.Dglucopyranosyl",NSC2093,"D-(+)-Trehalose Anhydrous","D(+)Trehalose Anhydrous",1174299-27-4,1174299274,
"a,b-Trehalose","a,bTrehalose","Natural trehalose",.alpha.-Trehalose,.alpha.Trehalose,.alpha.-D-Trehalose,.alpha.DTrehalose,"Trehalose, alpha,alpha'-","Trehalose, alpha,alpha'",".alpha.,.alpha.-Trehal
ose",".alpha.,.alpha.Trehalose",NSC-2093,al,T2O2798,T3145,D-Trehalose,"D-(+)-Trehalose dihydrate"}

> <pdid>
PD017601

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{1143}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 26 31  0  0  0  0            999 V2000
   -4.6878   -2.7021    0.0000 C   0  0
   -4.2411   -1.2701    0.0000 C   0  0
   -2.7800   -0.9500    0.0000 N   0  0
   -2.7800   -2.6700    0.0000 C   0  0
   -1.8700   -2.0900    0.0000 C   0  0
   -3.0800   -1.3900    0.0000 C   0  0
   -3.0800    0.0000    0.0000 C   0  0
   -1.8700    0.6900    0.0000 C   0  0
   -0.6600    0.0000    0.0000 C   0  0
   -0.6600   -1.3900    0.0000 C   0  0
    0.5400   -2.0900    0.0000 C   0  0
    1.7500   -1.3900    0.0000 C   0  0
   -0.6600    1.4500    0.0000 C   0  0
    1.7500    0.0000    0.0000 C   0  0
    0.5400    0.6900    0.0000 C   0  0
    0.5400    2.0900    0.0000 C   0  0
    1.7500    2.7900    0.0000 C   0  0
    2.9600    2.0900    0.0000 C   0  0
    2.9600    0.6900    0.0000 C   0  0
    4.2400    1.3200    0.0000 C   0  0
    5.7001    1.6636    0.0000 C   0  0
    2.9600   -0.6900    0.0000 C   0  0
    3.3206   -2.1460    0.0000 O   0  0
    1.7500    4.2900    0.0000 O   0  0
   -1.8700    2.1900    0.0000 O   0  0
   -3.3697   -2.1222    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
 13  3  1  0
 12 14  1  0
 14 15  1  0
 15  9  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 22 14  1  0
 22 23  1  0
 17 24  1  0
  8 25  1  0
  5 26  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24494

> <plate>
PLATE 014

> <well>
A7

> <supplier_cmpd_name>
12-Epinapelline

> <ctcr_id>
12918

> <supplier_cmpd_id>
T4S1869

> <smiles>
CCN1CC2(CCC(C34C2CC(C31)C56C4CC(C(C5)C(=C)C6O)O)O)C

> <pd_targets>
{TGR}

> <pathway_gtopdb>
{Enzyme}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{2EPINAPELLIN,12-Epinapelline,12Epinapelline,Napelline,110064-71-6,110064716,Oprea1_157914,Oprea1157914,Oprea1-157914,"Oprea1 157914",Oprea1_176735,Oprea1176735,Oprea1-176735,"Oprea1 176735",5008-52-6
,5008526,BBL034031,STL372883,AKOS025247989,MCULE-7825701336,MCULE7825701336,FT-0775325,FT0775325,T4S1869}

> <pdid>
PD053409

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{3133561}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 28 30  0  0  1  0            999 V2000
    7.7996   -1.4883    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    2.6003    1.4978    0.0000 O   0  0
    2.6044    2.9986    0.0000 C   0  0
    1.3071    3.7517    0.0000 C   0  0
    3.9049    3.7459    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    1.3164    2.2191    0.0000 C   0  0
   -1.3163    2.2193    0.0000 C   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -6.0000    0.0000 C   0  0
    1.2991   -5.2500    0.0000 C   0  0
    2.5981   -6.0000    0.0000 O   0  0
    1.2991   -3.7500    0.0000 O   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  1  0
 11 13  2  0
  9 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 21  1  0
 27 28  2  0
 28  8  1  0
 28 18  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24495

> <plate>
PLATE 014

> <well>
A8

> <supplier_cmpd_name>
(+)-Pteryxin

> <ctcr_id>
6797

> <supplier_cmpd_id>
T5S1408

> <smiles>
C\C=C(/C)C(=O)O[C@H]1[C@@H](OC(C)=O)C(C)(C)Oc2ccc3C=CC(=O)Oc3c12

> <pd_targets>
{HSD17B10,TP53,CYP3A4,ALDH1A1,KDM4E,RORC,ABCB1}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Epigenetic regulator",Oxidoreductase,"Cytochrome P450",Eraser,"Nuclear receptor","Cytochrome P450 family 3","Lysine demethylase","Nuclear hormone receptor subfamily 1",
"Cytochrome P450 family 3A","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group F member 3",Transporter,"Primar
y active transporter","ATP-binding cassette","ABCB subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Chromatin modifying enzymes","Nuclear hormone receptors","CYP3 family","1.14.11.- Histone demethylases","1F. Retinoic acid-related orphans",Transporters,"ATP-bind
ing cassette transporter family","ABCB subfamily"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Gene expression (Transcription)","Metabolism of amino acids and derivatives","Cell Cycle Checkpoints","Metabolism of lipids","Biological oxidations","RNA Polymerase II Transc
ription","Branched-chain amino acid catabolism","G1/S DNA Damage Checkpoints","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Generic Transcript
ion Pathway","p53-Dependent G1/S DNA damage checkpoint","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Transcriptional regulation by RUNX3","p53-Dependent G1 DNA Damage Response","Biosynthesi
s of maresins","RUNX3 Regulates Immune Response and Cell Migration","Stabilization of p53","Biosynthesis of maresin-like SPMs","Autodegradation of the E3 ubiquitin ligase COP1","Abacavir transport and
 metabolism","Abacavir transmembrane transport"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Spectrum5_000392,Spectrum5000392,Spectrum5-000392,"Spectrum5 000392",BSPBio_003339,BSPBio003339,BSPBio-003339,"BSPBio 003339",CHEMBL71876,SPECTRUM1504160,MEGxp0_001932,MEGxp0001932,MEGxp0-001932,"MEG
xp0 001932",SCHEMBL12062106,CHEBI:113551,ZINC3984029,CCG-40140,CCG40140,SDCCGMLS-0066830.P001,SDCCGMLS0066830.P001,BRD-K92006759-001-02-0,BRDK92006759001020,T5S1408,1504160,(+)-Pteryxin,PTERYXIN}

> <pdid>
PD065098

> <targets>
{}

> <classes>
{"muscle relaxant"}

> <pubchem_cids>
{5320509}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 68 75  0  0  1  0            999 V2000
    3.8976   -0.7535    0.0000 C   0  0
    2.5978   -1.5022    0.0000 C   0  0  1  0  0  0
    2.5967   -3.0030    0.0000 C   0  0
    3.8947   -3.7547    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.8448    0.8292    0.0000 C   0  0
   -3.5948    2.1283    0.0000 C   0  0
   -2.8448    3.4273    0.0000 C   0  0  2  0  0  0
   -3.8448    3.4273    0.0000 C   0  0
   -1.3448    3.4273    0.0000 C   0  0  2  0  0  0
   -0.5948    4.7264    0.0000 C   0  0
   -1.3448    6.0254    0.0000 C   0  0
   -2.8448    6.0254    0.0000 C   0  0  1  0  0  0
   -3.5948    4.7264    0.0000 C   0  0  2  0  0  0
   -4.0948    3.8603    0.0000 C   0  0
   -5.0948    4.7264    0.0000 C   0  0
   -5.8448    6.0254    0.0000 C   0  0
   -5.0948    7.3244    0.0000 C   0  0  1  0  0  0
   -5.8448    8.6235    0.0000 C   0  0  2  0  0  0
   -6.5628    9.9405    0.0000 C   0  0
   -6.5532    7.3235    0.0000 C   0  0
   -8.0522    7.2490    0.0000 O   0  0
   -8.7380    5.9140    0.0000 C   0  0  2  0  0  0
   -7.9227    4.6549    0.0000 O   0  0
   -8.6054    3.3193    0.0000 C   0  0  2  0  0  0
   -7.7870    2.0612    0.0000 C   0  0
   -6.2891    2.1399    0.0000 O   0  0
  -10.1034    3.2427    0.0000 C   0  0  1  0  0  0
  -10.7861    1.9070    0.0000 O   0  0
  -10.9188    4.5017    0.0000 C   0  0  2  0  0  0
  -12.4168    4.4252    0.0000 O   0  0
  -10.2361    5.8374    0.0000 C   0  0  1  0  0  0
  -10.7797    6.6767    0.0000 O   0  0
   -5.0948    9.9225    0.0000 C   0  0  1  0  0  0
   -5.8479   11.2207    0.0000 O   0  0
   -7.3487   11.2186    0.0000 C   0  0  2  0  0  0
   -8.0943    9.9169    0.0000 O   0  0
   -9.5943    9.9118    0.0000 C   0  0  2  0  0  0
  -10.3376    8.6079    0.0000 C   0  0
   -9.5812    7.3125    0.0000 O   0  0
  -10.3488   11.2082    0.0000 C   0  0  1  0  0  0
  -11.8488   11.2030    0.0000 O   0  0
   -9.6033   12.5098    0.0000 C   0  0  2  0  0  0
  -10.3578   13.8063    0.0000 O   0  0
   -8.1033   12.5150    0.0000 C   0  0  1  0  0  0
   -7.3601   13.8189    0.0000 O   0  0
   -8.1169   15.1150    0.0000 C   0  0  2  0  0  0
   -9.6169   15.1046    0.0000 O   0  0
  -10.3759   16.3984    0.0000 C   0  0  2  0  0  0
  -11.8767   16.3849    0.0000 C   0  0
  -12.6158   15.0796    0.0000 O   0  0
   -9.6350   17.7026    0.0000 C   0  0  1  0  0  0
  -10.3940   18.9964    0.0000 O   0  0
   -8.1350   17.7130    0.0000 C   0  0  2  0  0  0
   -7.3940   19.0173    0.0000 O   0  0
   -7.3760   16.4192    0.0000 C   0  0  1  0  0  0
   -5.8760   16.4297    0.0000 O   0  0
   -3.5948    9.9225    0.0000 C   0  0
   -2.8448    8.6235    0.0000 C   0  0
   -3.5948    7.3244    0.0000 C   0  0  2  0  0  0
   -2.0948    7.3244    0.0000 C   0  0
   -0.5948    2.1283    0.0000 C   0  0  1  0  0  0
    0.9047    2.1667    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  1
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  6
 14 15  1  0
 16 15  1  1
 16 17  1  0
 17 11  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 21 20  1  1
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 26 25  1  6
 26 27  1  0
 27 28  1  0
 28 29  1  6
 29 30  1  0
 28 31  1  0
 31 32  1  1
 31 33  1  0
 33 34  1  6
 33 35  1  0
 35 26  1  0
 35 36  1  1
 22 37  1  0
 37 38  1  1
 39 38  1  6
 39 40  1  0
 40 41  1  0
 41 42  1  6
 42 43  1  0
 41 44  1  0
 44 45  1  1
 44 46  1  0
 46 47  1  6
 46 48  1  0
 48 39  1  0
 48 49  1  1
 50 49  1  6
 50 51  1  0
 51 52  1  0
 52 53  1  6
 53 54  1  0
 52 55  1  0
 55 56  1  1
 55 57  1  0
 57 58  1  6
 57 59  1  0
 59 50  1  0
 59 60  1  1
 37 61  1  0
 61 62  1  0
 62 63  1  0
 63 16  1  0
 63 21  1  0
 63 64  1  1
 13 65  1  0
 65  8  1  0
 65 66  1  1
  8 67  1  0
 67 68  1  0
 68  5  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24496

> <plate>
PLATE 014

> <well>
A9

> <supplier_cmpd_name>
Hosenkoside A

> <ctcr_id>
13773

> <supplier_cmpd_id>
T5S2306

> <smiles>
C[C@@H](CO)[C@@H]8CC[C@@]7(CC[C@]6(C)[C@H](CC[C@H]4[C@@]6(C)CC[C@H]5[C@](C)(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]
(O)[C@H]2O)CC[C@]45C)[C@H]7O)CO8

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Hosenkoside A",156791-82-1,156791821,HY-N2249,HYN2249,s3297,AKOS030530336,ZINC252489585,AS-56509,AS56509,CS-0019572,CS0019572,T5S2306}

> <pdid>
PD087604

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{102004530}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 79 87  0  0  1  0            999 V2000
    6.4893   -5.2669    0.0000 O   0  0
    5.1876   -6.0124    0.0000 C   0  0  2  0  0  0
    5.1824   -7.5124    0.0000 C   0  0  1  0  0  0
    6.4789   -8.2669    0.0000 O   0  0
    3.8808   -8.2579    0.0000 C   0  0  2  0  0  0
    3.8756   -9.7579    0.0000 O   0  0
    2.5844   -7.5034    0.0000 C   0  0  1  0  0  0
    1.2836   -8.2520    0.0000 C   0  0
   -0.0149   -7.5010    0.0000 O   0  0
    2.5895   -6.0034    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0  1  0  0  0
    3.8933   -3.7570    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0  2  0  0  0
    3.8976   -0.7553    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.8448    0.8292    0.0000 C   0  0
   -3.5948    2.1283    0.0000 C   0  0
   -2.8448    3.4273    0.0000 C   0  0  2  0  0  0
   -3.8448    3.4273    0.0000 C   0  0
   -1.3448    3.4273    0.0000 C   0  0  2  0  0  0
   -0.5948    4.7264    0.0000 C   0  0
   -1.3448    6.0254    0.0000 C   0  0
   -2.8448    6.0254    0.0000 C   0  0  1  0  0  0
   -3.5948    4.7264    0.0000 C   0  0  2  0  0  0
   -4.0948    3.8603    0.0000 C   0  0
   -5.0948    4.7264    0.0000 C   0  0
   -5.8448    6.0254    0.0000 C   0  0
   -5.0948    7.3244    0.0000 C   0  0  1  0  0  0
   -5.8448    8.6235    0.0000 C   0  0  2  0  0  0
   -6.5628    9.9405    0.0000 C   0  0
   -6.5532    7.3235    0.0000 C   0  0
   -8.0522    7.2490    0.0000 O   0  0
   -8.7380    5.9140    0.0000 C   0  0  2  0  0  0
   -7.9227    4.6549    0.0000 O   0  0
   -8.6054    3.3193    0.0000 C   0  0  2  0  0  0
   -7.7870    2.0612    0.0000 C   0  0
   -6.2891    2.1399    0.0000 O   0  0
  -10.1034    3.2427    0.0000 C   0  0  1  0  0  0
  -10.7861    1.9070    0.0000 O   0  0
  -10.9188    4.5017    0.0000 C   0  0  2  0  0  0
  -12.4168    4.4252    0.0000 O   0  0
  -10.2361    5.8374    0.0000 C   0  0  1  0  0  0
  -10.7797    6.6767    0.0000 O   0  0
   -5.0948    9.9225    0.0000 C   0  0  1  0  0  0
   -5.8479   11.2207    0.0000 O   0  0
   -7.3487   11.2186    0.0000 C   0  0  2  0  0  0
   -8.0943    9.9169    0.0000 O   0  0
   -9.5943    9.9118    0.0000 C   0  0  2  0  0  0
  -10.3376    8.6079    0.0000 C   0  0
   -9.5812    7.3125    0.0000 O   0  0
  -10.3488   11.2082    0.0000 C   0  0  1  0  0  0
  -11.8488   11.2030    0.0000 O   0  0
   -9.6033   12.5098    0.0000 C   0  0  2  0  0  0
  -10.3578   13.8063    0.0000 O   0  0
   -8.1033   12.5150    0.0000 C   0  0  1  0  0  0
   -7.3601   13.8189    0.0000 O   0  0
   -8.1169   15.1150    0.0000 C   0  0  2  0  0  0
   -9.6169   15.1046    0.0000 O   0  0
  -10.3759   16.3984    0.0000 C   0  0  2  0  0  0
  -11.8767   16.3849    0.0000 C   0  0
  -12.6158   15.0796    0.0000 O   0  0
   -9.6350   17.7026    0.0000 C   0  0  1  0  0  0
  -10.3940   18.9964    0.0000 O   0  0
   -8.1350   17.7130    0.0000 C   0  0  2  0  0  0
   -7.3940   19.0173    0.0000 O   0  0
   -7.3760   16.4192    0.0000 C   0  0  1  0  0  0
   -5.8760   16.4297    0.0000 O   0  0
   -3.5948    9.9225    0.0000 C   0  0
   -2.8448    8.6235    0.0000 C   0  0
   -3.5948    7.3244    0.0000 C   0  0  2  0  0  0
   -2.0948    7.3244    0.0000 C   0  0
   -0.5948    2.1283    0.0000 C   0  0  1  0  0  0
    0.9047    2.1667    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  1  6
  5  7  1  0
  7  8  1  1
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11  2  1  0
 11 12  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  1  1
 17 18  1  0
 19 18  1  6
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  6
 25 26  1  0
 27 26  1  1
 27 28  1  0
 28 22  1  0
 28 29  1  1
 28 30  1  0
 30 31  1  0
 32 31  1  1
 32 33  1  0
 33 34  1  1
 33 35  1  0
 35 36  1  0
 37 36  1  6
 37 38  1  0
 38 39  1  0
 39 40  1  6
 40 41  1  0
 39 42  1  0
 42 43  1  1
 42 44  1  0
 44 45  1  6
 44 46  1  0
 46 37  1  0
 46 47  1  1
 33 48  1  0
 48 49  1  1
 50 49  1  6
 50 51  1  0
 51 52  1  0
 52 53  1  6
 53 54  1  0
 52 55  1  0
 55 56  1  1
 55 57  1  0
 57 58  1  6
 57 59  1  0
 59 50  1  0
 59 60  1  1
 61 60  1  6
 61 62  1  0
 62 63  1  0
 63 64  1  6
 64 65  1  0
 63 66  1  0
 66 67  1  1
 66 68  1  0
 68 69  1  6
 68 70  1  0
 70 61  1  0
 70 71  1  1
 48 72  1  0
 72 73  1  0
 73 74  1  0
 74 27  1  0
 74 32  1  0
 74 75  1  1
 24 76  1  0
 76 19  1  0
 76 77  1  1
 19 78  1  0
 78 79  1  0
 79 16  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24497

> <plate>
PLATE 014

> <well>
A10

> <supplier_cmpd_name>
Hosenkoside K

> <ctcr_id>
13774

> <supplier_cmpd_id>
T5S2309

> <smiles>
O[C@@H]9[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]9OC[C@H](C)[C@@H]8CC[C@@]7(CC[C@]6(C)[C@H](CC[C@H]4[C@@]6(C)CC[C@H]5[C@](C)(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]
(O)[C@H]3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]45C)[C@H]7O)CO8

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Hosenkoside K",160896-49-1,160896491,HY-N2243,HYN2243,MFCD11111359,s3276,AKOS030530337,AS-56510,AS56510,CS-0019566,CS0019566,T5S2309}

> <pdid>
PD100240

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{102004887}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 58 65  0  0  1  0            999 V2000
    3.4411   -6.0194    0.0000 C   0  0
    4.4572   -4.9160    0.0000 C   0  0
    5.9207   -5.2446    0.0000 O   0  0
    4.0097   -3.4862    0.0000 C   0  0  2  0  0  0
    4.8990   -2.2783    0.0000 C   0  0
    4.0251   -1.0592    0.0000 C   0  0
    2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
    2.5981    0.0000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0  2  0  0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -2.2500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 C   0  0  2  0  0  0
   -0.9671   -4.1477    0.0000 O   0  0
   -2.4447   -3.8850    0.0000 C   0  0
   -2.9553   -2.4746    0.0000 O   0  0
   -3.4118   -5.0327    0.0000 C   0  0
   -4.8890   -4.7723    0.0000 C   0  0
   -5.8533   -5.9213    0.0000 C   0  0
   -5.3402   -7.3309    0.0000 C   0  0
   -3.8630   -7.5914    0.0000 C   0  0
   -2.8988   -6.4424    0.0000 C   0  0
    1.2990   -3.7500    0.0000 C   0  0  1  0  0  0
    1.2960   -5.2508    0.0000 O   0  0
   -0.0049   -5.9994    0.0000 C   0  0
   -1.3026   -5.2471    0.0000 C   0  0
   -0.0079   -7.4994    0.0000 O   0  0
    2.5981   -3.0000    0.0000 C   0  0  2  0  0  0
    2.7418   -4.4931    0.0000 C   0  0
   -5.1953    1.5031    0.0000 O   0  0
   -5.1932    3.0039    0.0000 C   0  0  1  0  0  0
   -6.4896    3.7585    0.0000 O   0  0
   -6.4845    5.2584    0.0000 C   0  0  2  0  0  0
   -7.7809    6.0129    0.0000 C   0  0
   -5.1828    6.0040    0.0000 C   0  0  1  0  0  0
   -5.1808    7.5048    0.0000 O   0  0
   -6.4790    8.2578    0.0000 C   0  0  2  0  0  0
   -7.7781    7.5079    0.0000 O   0  0
   -9.0772    8.2579    0.0000 C   0  0  2  0  0  0
  -10.3762    7.5079    0.0000 C   0  0
   -9.0772    9.7579    0.0000 C   0  0  1  0  0  0
  -10.3762   10.5079    0.0000 O   0  0
   -7.7781   10.5079    0.0000 C   0  0  1  0  0  0
   -7.7812   12.0087    0.0000 O   0  0
   -9.0813   12.7568    0.0000 C   0  0
   -6.4791    9.7579    0.0000 C   0  0  1  0  0  0
   -5.1801   10.5079    0.0000 O   0  0
   -3.8864    5.2495    0.0000 C   0  0  2  0  0  0
   -2.5856    5.9981    0.0000 O   0  0
   -2.5826    7.4981    0.0000 C   0  0
   -3.8916    3.7495    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  4  2  1  1
  4  5  1  0
  5  6  1  0
  7  6  1  1
  7  8  1  0
  9  8  1  6
  9  7  1  0
  9 10  1  0
 10 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 17 18  1  6
 19 17  1  6
 19  9  1  0
 19 20  1  0
 20 21  1  1
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 20 30  1  0
 30 31  1  6
 31 32  1  0
 32 33  1  0
 32 34  2  0
 30 35  1  0
 35  4  1  0
 35  7  1  0
 35 36  1  6
 14 37  1  6
 38 37  1  1
 38 39  1  0
 39 40  1  0
 40 41  1  6
 40 42  1  0
 42 43  1  1
 44 43  1  6
 44 45  1  0
 45 46  1  0
 46 47  1  6
 46 48  1  0
 48 49  1  1
 48 50  1  0
 50 51  1  1
 51 52  1  0
 50 53  1  0
 53 44  1  0
 53 54  1  1
 42 55  1  0
 55 56  1  6
 56 57  1  0
 55 58  1  0
 58 38  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24498

> <plate>
PLATE 014

> <well>
A11

> <supplier_cmpd_name>
Tenacissoside I

> <ctcr_id>
13126

> <supplier_cmpd_id>
T6S1843

> <smiles>
CC(=O)[C@@H]3CC[C@]84O[C@]85CC[C@H]1C[C@H](CC[C@]1(C)[C@H]5[C@H](OC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@]34C)O[C@H]7O[C@H](C)[C@@H](O[C@@H]6O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]6O)[C@H](OC)C7

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{T6S1843,"Tenacissoside I"}

> <pdid>
PD087983

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{137797061}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 47 53  0  0  1  0            999 V2000
    6.8192    2.6854    0.0000 C   0  0
    7.2569    4.1201    0.0000 C   0  0
    8.7264    4.4212    0.0000 C   0  0
    6.9135    5.5802    0.0000 O   0  0
    5.9097    4.5737    0.0000 C   0  0  1  0  0  0
    4.4494    4.2269    0.0000 C   0  0  2  0  0  0
    3.4171    5.3164    0.0000 O   0  0
    1.9573    4.9680    0.0000 C   0  0
    1.6723    4.0095    0.0000 C   0  0
    0.9256    6.0569    0.0000 O   0  0
    4.0187    2.7893    0.0000 C   0  0
    2.5585    2.4425    0.0000 C   0  0  1  0  0  0
    1.8721    3.1698    0.0000 C   0  0
    2.1287    1.0052    0.0000 C   0  0  1  0  0  0
    3.0157    0.0000    0.0000 C   0  0
    4.5110    0.1184    0.0000 O   0  0
    2.1287   -1.3994    0.0000 C   0  0  2  0  0  0
    2.6319   -2.8125    0.0000 O   0  0
    0.7096   -0.9264    0.0000 C   0  0  2  0  0  0
    0.8750   -2.4172    0.0000 C   0  0
    0.7096    0.5322    0.0000 C   0  0  1  0  0  0
    0.8750    2.0230    0.0000 C   0  0
   -0.5322    1.2812    0.0000 C   0  0
   -1.8331    0.5322    0.0000 C   0  0
   -1.8528   -0.8870    0.0000 C   0  0  1  0  0  0
   -3.1340    0.0394    0.0000 C   0  0
   -3.1340   -1.6754    0.0000 C   0  0  1  0  0  0
   -4.4151   -0.9264    0.0000 C   0  0
   -5.6963   -1.6754    0.0000 C   0  0
   -5.6963   -3.1734    0.0000 C   0  0  2  0  0  0
   -6.9921   -3.9307    0.0000 O   0  0
   -8.2964   -3.1881    0.0000 C   0  0  2  0  0  0
   -8.3023   -1.6881    0.0000 O   0  0
   -9.6043   -0.9432    0.0000 C   0  0
  -10.9004   -1.6983    0.0000 C   0  0  2  0  0  0
  -12.2024   -0.9534    0.0000 O   0  0
  -10.8945   -3.1983    0.0000 C   0  0  2  0  0  0
  -12.1906   -3.9533    0.0000 O   0  0
   -9.5925   -3.9431    0.0000 C   0  0  1  0  0  0
   -9.5867   -5.4431    0.0000 O   0  0
   -4.4151   -3.9027    0.0000 C   0  0  1  0  0  0
   -3.0984   -4.6211    0.0000 C   0  0
   -5.7318   -4.6213    0.0000 C   0  0
   -3.1340   -3.1734    0.0000 C   0  0  2  0  0  0
   -1.8331   -3.9027    0.0000 C   0  0
   -0.5322   -3.1734    0.0000 C   0  0
   -0.5322   -1.6754    0.0000 C   0  0  1  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  5  4  1  6
  5  2  1  0
  5  6  1  0
  6  7  1  1
  7  8  1  0
  8  9  1  0
  8 10  2  0
  6 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  1
 15 16  2  0
 15 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  6
 19 21  1  0
 21 14  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 25 24  1  6
 25 26  1  0
 27 26  1  1
 27 25  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  1
 32 31  1  1
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  1
 35 37  1  0
 37 38  1  1
 37 39  1  0
 39 32  1  0
 39 40  1  6
 30 41  1  0
 41 42  1  1
 41 43  1  0
 41 44  1  0
 44 27  1  0
 44 45  1  1
 45 46  1  0
 47 46  1  6
 47 19  1  0
 47 25  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24499

> <plate>
PLATE 014

> <well>
B2

> <supplier_cmpd_name>
Acetylcimigenol 3-O-alpha-L-arabinopyran

> <ctcr_id>
13775

> <supplier_cmpd_id>
T5S1679

> <smiles>
CC7(C)O[C@H]7[C@H](OC(C)=O)C[C@@H](C)[C@H]6C(=O)[C@H](O)[C@]2(C)[C@]6(C)CC[C@]35C[C@@]54CC[C@H](O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)[C@@](C)(C)[C@@H]4CC[C@@H]23

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{0251388,402513-88-6,402513886,"Acetylcimigenol arabinoside",23-O-Acetylshengmanol-3-o-alpha-L-arabinoside,23OAcetylshengmanol3oalphaLarabinoside,"Acetylcimigenol 3-O-alpha-L-arabinopyranside","Acetyl
cimigenol 3OalphaLarabinopyranside",UNII-408998370C,UNII408998370C,"Acetylshengmanol arabinoside",408998370C,(-,(,T5S1679,"Acetylcimigenol 3-O-alpha-L-arabinopyran"}

> <pdid>
PD069827

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{10865257}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 26 31  0  0  0  0            999 V2000
   -4.6878   -2.7021    0.0000 C   0  0
   -4.2411   -1.2701    0.0000 C   0  0
   -2.7800   -0.9500    0.0000 N   0  0
   -2.7800   -2.6700    0.0000 C   0  0
   -1.8700   -2.0900    0.0000 C   0  0
   -3.0800   -1.3900    0.0000 C   0  0
   -3.0800    0.0000    0.0000 C   0  0
   -1.8700    0.6900    0.0000 C   0  0
   -0.6600    0.0000    0.0000 C   0  0
   -0.6600   -1.3900    0.0000 C   0  0
    0.5400   -2.0900    0.0000 C   0  0
    1.7500   -1.3900    0.0000 C   0  0
   -0.6600    1.4500    0.0000 C   0  0
    1.7500    0.0000    0.0000 C   0  0
    0.5400    0.6900    0.0000 C   0  0
    0.5400    2.0900    0.0000 C   0  0
    1.7500    2.7900    0.0000 C   0  0
    1.7500    4.2900    0.0000 O   0  0
    2.9600    2.0900    0.0000 C   0  0
    2.9600    0.6900    0.0000 C   0  0
    4.2400    1.3200    0.0000 C   0  0
    5.7001    1.6636    0.0000 C   0  0
    2.9600   -0.6900    0.0000 C   0  0
    3.3206   -2.1460    0.0000 O   0  0
   -1.8700    2.1900    0.0000 O   0  0
   -3.3697   -2.1222    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
 13  3  1  0
 12 14  1  0
 14 15  1  0
 15  9  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 14  1  0
 19 21  1  0
 21 22  2  0
 21 23  1  0
 23 14  1  0
 23 24  1  0
  8 25  1  0
  5 26  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24500

> <plate>
PLATE 014

> <well>
B3

> <supplier_cmpd_name>
Napellonine

> <ctcr_id>
12940

> <supplier_cmpd_id>
T5S1882

> <smiles>
CCN1CC2(CCC(C34C2CC(C31)C56C4CC(=O)C(C5)C(=C)C6O)O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Napellonine,Songorine,"Bullatine G",509-24-0,509240,"Napellonine;Bullatine G",Oprea1_838993,Oprea1838993,Oprea1-838993,"Oprea1 838993",BCP25312,BBL034030,STL372872,AKOS025247984,FT-0775697,FT0775697,
T5S1882}

> <pdid>
PD071407

> <targets>
{Others,GABA Receptor}

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

> <pubchem_cids>
{120706}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 44 48  0  0  1  0            999 V2000
    1.2883   -8.2548    0.0000 O   0  0
    2.5878   -7.5056    0.0000 C   0  0
    2.5888   -6.0056    0.0000 C   0  0
    3.8883   -5.2564    0.0000 C   0  0
    5.1869   -6.0073    0.0000 C   0  0
    5.1859   -7.5073    0.0000 C   0  0
    6.4845   -8.2581    0.0000 O   0  0
    3.8864   -8.2565    0.0000 C   0  0
    3.8854   -9.7565    0.0000 O   0  0
    3.8923   -3.7555    0.0000 C   0  0
    2.5951   -3.0025    0.0000 O   0  0
    5.1936   -3.0078    0.0000 O   0  0
    5.1976   -1.5070    0.0000 C   0  0  2  0  0  0
    6.4972   -0.7578    0.0000 C   0  0  1  0  0  0
    7.7957   -1.5086    0.0000 O   0  0
    6.4981    0.7422    0.0000 C   0  0  1  0  0  0
    7.7977    1.4914    0.0000 O   0  0
    5.1996    1.4930    0.0000 C   0  0  1  0  0  0
    5.2037    2.9939    0.0000 C   0  0
    6.5043    3.7412    0.0000 O   0  0
    3.9001    0.7439    0.0000 O   0  0
    3.8990   -0.7562    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
    1.2979   -3.7529    0.0000 C   0  0
    1.2955   -5.2529    0.0000 C   0  0
   -0.0047   -6.0009    0.0000 C   0  0
   -0.0071   -7.5009    0.0000 O   0  0
   -1.3026   -5.2488    0.0000 C   0  0
   -2.6028   -5.9967    0.0000 O   0  0
   -1.3002   -3.7488    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  2  1  0
  8  9  1  0
  4 10  1  0
 10 11  2  0
 10 12  1  0
 13 12  1  1
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  6
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 13  1  0
 22 23  1  6
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 34 27  1  0
 34 35  1  0
 35 36  1  0
 36 24  2  3
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  2  0
 44 37  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24501

> <plate>
PLATE 014

> <well>
B4

> <supplier_cmpd_name>
2''-O-Galloylhyperin

> <ctcr_id>
13244

> <supplier_cmpd_id>
T6S0920

> <smiles>
Oc1cc(cc(O)c1O)C(=O)O[C@@H]5[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]5OC=2C(=O)c4c(O)cc(O)cc4OC=2c3ccc(O)c(O)c3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{''OGALLOYLHYPERI,53209-27-1,53209271,2''-Galloylhyperin,2''Galloylhyperin,2'-O-galloylhyperin,2'Ogalloylhyperin,2-O-Galloylhyperin,2OGalloylhyperin,2''-O-Galloylhyperin,2''OGalloylhyperin,"Quercetin 
3-beta-galactoside-2''-gallate","Quercetin 3betagalactoside2''gallate",CHEMBL505880,C28H24O16,Q-100605,Q100605,Quercetin-3-O-(2'-galloyl)-beta-D-galactopyranoside,Quercetin3O(2'galloyl)betaDgalactopyr
anoside,DTXSID50971993,HY,T6S0920}

> <pdid>
PD086915

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{6453359}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 38 42  0  0  1  0            999 V2000
   13.2240   -2.1225    0.0000 O   0  0
   11.7568   -2.4346    0.0000 C   0  0
   11.2935   -3.8612    0.0000 C   0  0
    9.8263   -4.1733    0.0000 C   0  0
    8.8224   -3.0588    0.0000 C   0  0
    9.2858   -1.6321    0.0000 C   0  0
   10.7529   -1.3200    0.0000 C   0  0
   11.2136    0.1084    0.0000 O   0  0
   10.2081    1.2215    0.0000 C   0  0
    7.3538   -3.3681    0.0000 C   0  0
    6.3509   -2.2515    0.0000 C   0  0
    4.8823   -2.5608    0.0000 C   0  0
    4.4165   -3.9867    0.0000 O   0  0
    3.8794   -1.4442    0.0000 O   0  0
    2.4133   -1.7530    0.0000 C   0  0  1  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 C   0  0  2  0  0  0
   -3.8939    0.7546    0.0000 O   0  0
   -5.1904    1.5090    0.0000 C   0  0  2  0  0  0
   -5.1821    3.0099    0.0000 C   0  0
   -3.8794    3.7535    0.0000 O   0  0
   -6.4920    0.7635    0.0000 C   0  0  1  0  0  0
   -7.7884    1.5180    0.0000 O   0  0
   -6.4971   -0.7365    0.0000 C   0  0  2  0  0  0
   -7.7988   -1.4820    0.0000 O   0  0
   -5.2007   -1.4909    0.0000 C   0  0  1  0  0  0
   -5.2059   -2.9909    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.3114   -2.9665    0.0000 C   0  0  1  0  0  0
    0.8110   -4.3173    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0  1  0  0  0
    0.9095   -1.5834    0.0000 C   0  0
    0.0034   -0.3879    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 15 14  1  6
 15 16  1  0
 16 17  1  1
 17 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  1  6
 22 21  1  1
 22 23  1  0
 23 24  1  0
 24 25  1  1
 25 26  1  0
 24 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  1  1
 29 31  1  0
 31 22  1  0
 31 32  1  6
 33 20  1  1
 33 16  1  0
 33 34  1  0
 34 35  1  0
 36 35  1  6
 36 15  1  0
 36 34  1  0
 34 37  1  1
 37 38  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24502

> <plate>
PLATE 014

> <well>
B5

> <supplier_cmpd_name>
Picroside III

> <ctcr_id>
13776

> <supplier_cmpd_id>
T5S0733

> <smiles>
Oc1ccc(cc1OC)/C=C/C(=O)O[C@H]4[C@@H]3C=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3[C@]5(O[C@@H]45)CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Picroside III",6-O-feruloylcatalpol,6Oferuloylcatalpol,6-Feruloylcatalpol,6Feruloylcatalpol,64461-95-6,64461956,CHEBI:69800,770721-33-0,770721330,MEGxp0_001245,MEGxp0001245,MEGxp0-001245,"MEGxp0 001
245",CHEMBL2332349,ACon1_001535,ACon1001535,ACon1-001535,"ACon1 001535",ZINC38139690,AKOS032948187,MCULE-1589010646,MCULE1589010646,NCGC00180405-01,NCGC0018040501,NCGC00180405-03,NCGC0018040503,W1752,
Q-100737,Q100737,Q27138141,T5S0733}

> <pdid>
PD087702

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{24121289}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4003    1.4841    0.0000 C   0  0
  -11.6990    0.7318    0.0000 C   0  0
  -13.0007    1.4773    0.0000 C   0  0
  -14.2971    0.7228    0.0000 C   0  0
  -14.2919   -0.7772    0.0000 C   0  0
  -12.9903   -1.5227    0.0000 C   0  0
  -11.6938   -0.7682    0.0000 C   0  0
   -7.8029    2.9887    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 15  1  0
 12 21  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24503

> <plate>
PLATE 014

> <well>
B6

> <supplier_cmpd_name>
5-Hydroxy-1,7-diphenyl-6-hepten-3-one

> <ctcr_id>
12438

> <supplier_cmpd_id>
T2S1702

> <smiles>
C1=CC=C(C=C1)CCC(=O)CC(C=CC2=CC=CC=C2)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HYDROXY,87095-74-7,87095747,"(E)-5-hydroxy-1,7-diphenylhept-6-en-3-one","(E)5hydroxy1,7diphenylhept6en3one","(5R,6E)-5-Hydroxy-1,7-diphenyl-6-hepten-3-one","(5R,6E)5Hydroxy1,7diphenyl6hepten3one","1,
7-diphenyl-5-hydroxy-6-hepten-3-one","1,7diphenyl5hydroxy6hepten3one","5-Hydroxy-1,7-diphenylhept-6-en-3-one","5Hydroxy1,7diphenylhept6en3one",FT-0775873,FT0775873,T2S1702,"5-Hydroxy-1,7-diphenyl-6-he
pten-3-one"}

> <pdid>
PD087180

> <targets>
{Antioxidant}

> <classes>
{oxidation-reduction}

> <pubchem_cids>
{73180991}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 34 36  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3070   -5.2502    0.0000 O   0  0
    2.6078   -5.9988    0.0000 C   0  0  1  0  0  0
    2.6131   -7.4988    0.0000 C   0  0  1  0  0  0
    3.9147   -8.2443    0.0000 C   0  0  2  0  0  0
    5.2112   -7.4898    0.0000 C   0  0  1  0  0  0
    5.2060   -5.9898    0.0000 C   0  0  2  0  0  0
    3.9044   -5.2443    0.0000 O   0  0
    6.5047   -5.2376    0.0000 C   0  0
    7.8060   -5.9853    0.0000 O   0  0
    9.1047   -5.2331    0.0000 C   0  0
    9.1021   -3.7331    0.0000 O   0  0
   10.4059   -5.9809    0.0000 C   0  0
   11.7046   -5.2286    0.0000 C   0  0
   13.0059   -5.9764    0.0000 C   0  0
   14.3050   -5.2264    0.0000 C   0  0
   15.6041   -5.9764    0.0000 C   0  0
   15.6041   -7.4764    0.0000 C   0  0
   14.3050   -8.2264    0.0000 C   0  0
   13.0060   -7.4764    0.0000 C   0  0
   16.9031   -8.2264    0.0000 O   0  0
   16.9031   -5.2264    0.0000 O   0  0
    6.5128   -8.2353    0.0000 O   0  0
    3.9199   -9.7443    0.0000 O   0  0
    1.3167   -8.2533    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10  9  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 14 16  1  6
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  3
 27 22  1  0
 25 28  1  0
 24 29  1  0
 13 30  1  1
 12 31  1  6
 11 32  1  1
  4 33  1  0
  3 34  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24504

> <plate>
PLATE 014

> <well>
B7

> <supplier_cmpd_name>
Calceolarioside B

> <ctcr_id>
13137

> <supplier_cmpd_id>
T3899

> <smiles>
C1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)O)O)O

> <pd_targets>
{CYP19A1,PRKCA}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450",Kinase,"Cytochrome P450 family 19","Protein Kinase","Cytochrome P450 family 19A","AGC protein kinase group","Cytochrome P450 19A1","AGC protein kinase PKC family","AGC protei
n kinase PKC alpha subfamily"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","Kinases (EC 2.7.x.x)",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","AGC: Containing PKA",PKG,"PKC families","Protein kinase C (PKC) family","Delta subfamily"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Biological oxidations","Signaling by GPCR","Phase I - Functionalization of compounds","GPCR downstream signalling","Cytochrome P450 - arranged by substrate type","G 
alpha (i) signalling events","Endogenous sterols","Visual phototransduction","The phototransduction cascade",Inactivation,"recovery and regulation of the phototransduction cascade"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Calceolarioside B",105471-98-5,105471985,"Calceorioside B",CHEMBL518414,CHEBI:68345,C23H26O11,"Nuomioside A",Calceolarioside-B,CalceolariosideB,MEGxp0_000508,MEGxp0000508,MEGxp0-000508,"MEGxp0 00050
8",ACon1_000407,ACon1000407,ACon1-000407,"ACon1 000407",DTXSID70414938,HY-N0539,HYN0539,BDBM50269516,MFCD22125003,s9196,ZINC14512219,AKOS016010662,CCG-269526,CCG269526,T3899}

> <pdid>
PD064994

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5273567}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 32 36  0  0  1  0            999 V2000
    2.5800    0.0305    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2638   -2.2496    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0000    3.0000    0.0000 C   0  0  2  0  0  0
    1.2990    2.2500    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0  2  0  0  0
    1.2990    6.7500    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0  2  0  0  0
   -2.5981    4.5000    0.0000 C   0  0
   -2.5981    6.0000    0.0000 C   0  0
   -2.5981    7.5000    0.0000 C   0  0
   -1.2991    8.2500    0.0000 C   0  0  2  0  0  0
   -2.5982    9.0000    0.0000 C   0  0
   -1.2991    9.7500    0.0000 C   0  0  1  0  0  0
   -2.5982   10.5000    0.0000 C   0  0
   -0.0001   10.5000    0.0000 C   0  0  1  0  0  0
   -0.0001   12.0000    0.0000 O   0  0
    1.2990    9.7500    0.0000 C   0  0
    1.2990    8.2500    0.0000 C   0  0
   -0.0001    7.5000    0.0000 C   0  0  2  0  0  0
   -1.2991    3.7500    0.0000 C   0  0  2  0  0  0
   -1.2990    2.2500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    0.0000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  0
 24 23  1  6
 24 10  1  0
 24 16  1  0
 12 25  1  0
 25  6  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29  5  1  0
 29 30  1  1
 29 31  1  0
 31 32  1  0
 32  2  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24505

> <plate>
PLATE 014

> <well>
B8

> <supplier_cmpd_name>
Epifriedelanol

> <ctcr_id>
13065

> <supplier_cmpd_id>
T3768

> <smiles>
CC3(C)C[C@H]4[C@]5(C)CC[C@]1(C)[C@](C)(CC[C@]2(C)[C@@H](C)[C@@H](O)CC[C@H]12)[C@@]5(C)CC[C@@]4(C)CC3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{T3768,Epifriedelanol}

> <pdid>
PD098916

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{137797054}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    7.7938   -3.0046    0.0000 C   0  0
    6.4946   -3.7543    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    3.8919   -5.2525    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  6 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 13  1  0
 19 20  1  0
 20 10  1  0
 20 21  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24506

> <plate>
PLATE 014

> <well>
B9

> <supplier_cmpd_name>
Calycosin

> <ctcr_id>
12680

> <supplier_cmpd_id>
T3923

> <smiles>
COc1ccc(cc1O)C3=COc2cc(O)ccc2C3=O

> <pd_targets>
{MAPT,NPC1,KDM4E,DYRK1A,RAB9A,POLB}

> <pathway_gtopdb>
{"Other cytosolic protein",Transporter,"Epigenetic regulator",Enzyme,Eraser,Kinase,Hydrolase,"Lysine demethylase","Protein Kinase","Jumonji domain-containing","CMGC protein kinase group","CMGC protein
 kinase DYRK family","CMGC protein kinase Dyrk1 subfamily"}

> <pathway_chembl>
{Transporters,Enzymes,"SLC superfamily of solute carriers","Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","SLC65 NPC-type cholesterol transporters","1.14.11.- Histone demethylases","CMGC: Contai
ning CDK",MAPK,GSK3,"CLK families","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Dyrk1 subfamily"}

> <pathway_reactome>
{"Neuronal System","Transport of small molecules","Cell Cycle","Signal Transduction","DNA Repair","Transmission across Chemical Synapses","Plasma lipoprotein assembly",remodeling,"and clearance",Mitot
ic,"Signaling by Rho GTPases","Base Excision Repair","Neurotransmitter receptors and postsynaptic signal transmission","Plasma lipoprotein clearance","Mitotic G1 phase and G1/S transition","Rho GTPase
 cycle","Resolution of Abasic Sites (AP sites)","Activation of NMDA receptors and postsynaptic events","LDL clearance","G0 and Early G1","RHOBTB GTPase Cycle","Resolution of AP sites via the multiple-
nucleotide patch replacement pathway","Post NMDA receptor activation events","RHOBTB3 ATPase cycle","PCNA-Dependent Long Patch Base Excision Repair","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Calycosin,20575-57-9,20575579,3'-hydroxyformononetin,3'hydroxyformononetin,7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)chromen-4-one,7hydroxy3(3hydroxy4methoxyphenyl)chromen4one,UNII-09N3E8P7TA,UNII09N3E8
P7TA,7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one,7hydroxy3(3hydroxy4methoxyphenyl)4Hchromen4one,"3',7-dihydroxy-4'-methoxyisoflavone","3',7dihydroxy4'methoxyisoflavone",09N3E8P7TA,CHEBI:1
7793,7-hydroxy-3-(3,7hydroxy3(3,T3923}

> <pdid>
PD063804

> <targets>
{Tyrosinase}

> <classes>
{Proteases/Proteasome}

> <pubchem_cids>
{5280448}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 33 36  0  0  1  0            999 V2000
    6.4924   -3.7566    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    3.8919   -5.2525    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -5.1953   -1.5031    0.0000 O   0  0
   -5.1932   -3.0039    0.0000 C   0  0  2  0  0  0
   -3.8915   -3.7495    0.0000 O   0  0
   -3.8863   -5.2495    0.0000 C   0  0  1  0  0  0
   -5.1828   -6.0040    0.0000 C   0  0  1  0  0  0
   -5.1776   -7.5040    0.0000 O   0  0
   -6.4844   -5.2585    0.0000 C   0  0  2  0  0  0
   -7.7808   -6.0130    0.0000 O   0  0
   -6.4896   -3.7585    0.0000 C   0  0  1  0  0  0
   -7.7912   -3.0131    0.0000 O   0  0
   -2.5855   -5.9981    0.0000 C   0  0
   -2.5825   -7.4981    0.0000 O   0  0
   -1.2878   -5.2459    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  5  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 13  1  0
 19 20  1  0
 20  9  1  0
 17 21  1  0
 22 21  1  6
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  6
 27 29  1  0
 29 22  1  0
 29 30  1  1
 24 31  1  6
 31 32  2  0
 31 33  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24507

> <plate>
PLATE 014

> <well>
B10

> <supplier_cmpd_name>
Luteolin-7-glucuronide

> <ctcr_id>
13292

> <supplier_cmpd_id>
T3850

> <smiles>
Oc1ccc(cc1O)C2=CC(=O)c3c(O)cc(cc3O2)O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{UTEOLIN7GLUCURONID,"Luteolin 7-glucuronide","Luteolin 7glucuronide","Luteolin 7-O-glucuronide","Luteolin 7Oglucuronide",29741-10-4,29741104,"Cyanidenon-7-O-beta-D-glucuronic acid","Cyanidenon7ObetaDg
lucuronic acid","Luteolin 7-O-beta-D-glucuronopyranoside","Luteolin 7ObetaDglucuronopyranoside",UNII-R4346D0X7P,UNIIR4346D0X7P,CHEBI:18128,R4346D0X7P,Luteolin-7-glucuronide,Luteolin7glucuronide,"luteo
lin 7-O-beta-D-gluc","luteolin 7ObetaDgluc",T3850}

> <pdid>
PD064990

> <targets>
{Others,MMP}

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

> <pubchem_cids>
{5280601}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 78 88  0  0  1  0            999 V2000
  -10.0764    1.2670    0.0000 O   0  0
   -8.7700    0.5300    0.0000 C   0  0
   -8.7500   -0.9500    0.0000 C   0  0
  -10.0311   -1.7302    0.0000 O   0  0
   -7.4200   -1.6600    0.0000 C   0  0
   -6.1700   -0.9100    0.0000 C   0  0
   -6.1900    0.5600    0.0000 C   0  0
   -4.9600    1.3200    0.0000 C   0  0
   -4.9600    2.7900    0.0000 C   0  0
   -6.2600    3.2900    0.0000 C   0  0
   -6.3683    4.2841    0.0000 O   0  0
   -7.4700    2.4900    0.0000 O   0  0
   -7.4900    1.2800    0.0000 C   0  0
   -3.7300    3.5000    0.0000 C   0  0
   -2.5000    2.7900    0.0000 C   0  0
   -1.2010    3.5401    0.0000 O   0  0
   -2.5000    1.3200    0.0000 C   0  0
   -1.2056    0.5620    0.0000 O   0  0
   -3.7300    0.6300    0.0000 C   0  0
   -3.8000   -0.6700    0.0000 O   0  0
   -4.7900   -1.2600    0.0000 C   0  0
   -4.5740   -2.7444    0.0000 O   0  0
   -3.7300    4.9200    0.0000 C   0  0
   -4.9800    5.6500    0.0000 C   0  0
   -5.8473    5.1522    0.0000 O   0  0
   -4.9800    7.1200    0.0000 C   0  0
   -6.2831    7.8629    0.0000 O   0  0
   -3.7300    7.8600    0.0000 C   0  0
   -3.7378    9.3600    0.0000 O   0  0
   -2.4500    7.1200    0.0000 C   0  0
   -2.4500    5.6500    0.0000 C   0  0
   -0.6500    5.0500    0.0000 C   0  0
   -0.6193    3.5503    0.0000 O   0  0
    1.3000    5.7900    0.0000 O   0  0
    3.0200    5.1300    0.0000 C   0  0
    3.2600    3.4100    0.0000 C   0  0  1  0  0  0
    4.7500    3.4100    0.0000 O   0  0
    5.5100    2.1700    0.0000 C   0  0
    7.0099    2.1831    0.0000 O   0  0
    4.7500    0.8800    0.0000 C   0  0  2  0  0  0
    6.0000    0.2000    0.0000 O   0  0
    6.9800   -1.4500    0.0000 C   0  0
    8.4732   -1.5925    0.0000 O   0  0
    5.7900   -2.7900    0.0000 C   0  0
    7.2300   -2.7900    0.0000 C   0  0
    7.9100   -4.0100    0.0000 C   0  0
    9.4099   -3.9973    0.0000 O   0  0
    7.2300   -5.2800    0.0000 C   0  0
    8.0007   -6.5669    0.0000 O   0  0
    5.7900   -5.2800    0.0000 C   0  0
    5.0240   -6.5697    0.0000 O   0  0
    5.0000   -3.8300    0.0000 C   0  0
    2.0400   -3.8600    0.0000 C   0  0
    1.3300   -5.1100    0.0000 C   0  0
    2.0846   -6.4064    0.0000 O   0  0
   -0.1000   -5.1100    0.0000 C   0  0
   -0.8546   -6.4064    0.0000 O   0  0
   -0.8100   -3.8600    0.0000 C   0  0
   -2.3100   -3.8548    0.0000 O   0  0
   -0.1000   -2.6300    0.0000 C   0  0
    1.3300   -2.6300    0.0000 C   0  0
    0.5200   -1.1100    0.0000 C   0  0
   -0.9763   -1.0043    0.0000 O   0  0
    1.4400    0.1500    0.0000 O   0  0
    3.2600    0.8800    0.0000 C   0  0  1  0  0  0
    2.5200    2.1700    0.0000 C   0  0  2  0  0  0
    0.7800    2.0800    0.0000 O   0  0
   -4.5100   -3.9300    0.0000 C   0  0
   -3.9606   -5.3258    0.0000 O   0  0
   -6.1200   -3.7700    0.0000 C   0  0
   -6.0500   -5.2100    0.0000 C   0  0
   -7.2800   -6.0000    0.0000 C   0  0
   -7.2373   -7.4994    0.0000 O   0  0
   -8.5200   -5.3000    0.0000 C   0  0
   -9.7994   -6.0831    0.0000 O   0  0
   -8.5800   -3.8600    0.0000 C   0  0
   -9.9055   -3.1579    0.0000 O   0  0
   -7.3700   -3.1100    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13  2  1  0
 13  7  2  0
  9 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 19  8  1  0
 19 20  1  0
 20 21  1  0
 21  6  1  0
 21 22  2  0
 14 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 23  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 36 35  1  1
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  6
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 46 48  2  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  2  0
 52 44  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 56 58  2  0
 58 59  1  0
 58 60  1  0
 60 61  2  0
 61 53  1  0
 61 62  1  0
 62 63  2  0
 62 64  1  0
 65 64  1  1
 65 40  1  0
 65 66  1  0
 66 36  1  0
 66 67  1  6
 67 68  1  0
 68 69  2  0
 68 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
 72 74  2  0
 74 75  1  0
 74 76  1  0
 76 77  1  0
 76 78  2  0
 78  5  1  0
 78 70  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24508

> <plate>
PLATE 014

> <well>
B11

> <supplier_cmpd_name>
Punicalagin

> <ctcr_id>
13777

> <supplier_cmpd_id>
T3921

> <smiles>
Oc1c(O)c8c3c2c4c(C(=O)Oc12)c(c(O)c(O)c4OC3=O)c5c(O)c(O)c(O)cc5C(=O)OC[C@H]%10OC(O)[C@@H]%11OC(=O)c6cc(O)c(O)c(O)c6c7c(O)c(O)c(O)cc7C(=O)O[C@H]%11[C@@H]%10OC(=O)c9cc(O)c(O)c(O)c89

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Punicalagin,65995-63-3,65995633,"Punicalagin, Technical grade",MFCD09838017,C48H28O30,"Punicalagin (A + B mixture)","Punicalagin, analytical standard",CHEBI:167695,AKOS037514808,V1526,"Punicalagin, >
=98 (HPLC), from pomegranate",995P633,Q-100754,Q100754,T3921}

> <pdid>
PD118821

> <targets>
{Others,HBV,SARS-CoV}

> <classes>
{PI3K/Akt/Mtor Signaling,Anti-infection}

> <pubchem_cids>
{44584733}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 86 94  0  0  0  0            999 V2000
   -3.2249    7.9463    0.0000 C   0  0
   -2.2342    6.8201    0.0000 C   0  0
   -2.7135    5.3979    0.0000 C   0  0
   -1.7222    4.2710    0.0000 C   0  0
   -0.2505    4.5651    0.0000 C   0  0
    0.7408    3.4383    0.0000 C   0  0
    1.2191    4.8600    0.0000 C   0  0
    0.2639    2.0178    0.0000 C   0  0
   -1.1687    1.5733    0.0000 C   0  0
   -1.1886    0.0734    0.0000 C   0  0
    0.2313   -0.3914    0.0000 C   0  0
    1.1367    0.8045    0.0000 C   0  0
    2.6251    0.6184    0.0000 C   0  0
    3.2081   -0.7636    0.0000 C   0  0
    2.3028   -1.9596    0.0000 C   0  0
    0.8144   -1.7735    0.0000 C   0  0
   -0.0910   -2.9694    0.0000 C   0  0
    0.4921   -4.3515    0.0000 C   0  0
    1.9805   -4.5376    0.0000 C   0  0
    2.8858   -3.3416    0.0000 C   0  0
    4.3742   -3.5277    0.0000 C   0  0
    4.9573   -4.9098    0.0000 C   0  0
    4.0519   -6.1057    0.0000 C   0  0
    2.5635   -5.9196    0.0000 C   0  0
    1.0799   -5.6985    0.0000 C   0  0
    3.1789   -7.2876    0.0000 C   0  0
    4.6381   -7.4873    0.0000 O   0  0
    6.1276   -7.6714    0.0000 C   0  0
    6.7155   -9.0514    0.0000 C   0  0
    8.2046   -9.2324    0.0000 C   0  0
    9.1058   -8.0333    0.0000 C   0  0
    8.5180   -6.6533    0.0000 C   0  0
    7.0289   -6.4723    0.0000 O   0  0
    9.4173   -5.4517    0.0000 C   0  0
    8.8275   -4.0725    0.0000 O   0  0
   10.5949   -8.2142    0.0000 O   0  0
    8.7924  -10.6124    0.0000 O   0  0
    5.8163  -10.2531    0.0000 O   0  0
    6.4065  -11.6330    0.0000 C   0  0
    5.5095  -12.8353    0.0000 C   0  0
    6.1022  -14.2132    0.0000 C   0  0
    7.5918  -14.3890    0.0000 C   0  0
    8.4889  -13.1868    0.0000 C   0  0
    7.8962  -11.8088    0.0000 O   0  0
    9.9797  -13.3595    0.0000 C   0  0
   10.8750  -12.1560    0.0000 O   0  0
    8.1845  -15.7669    0.0000 O   0  0
    5.2051  -15.4155    0.0000 O   0  0
    4.0187  -12.6626    0.0000 O   0  0
    3.1229  -13.8668    0.0000 C   0  0
    1.6326  -13.6963    0.0000 C   0  0
    0.7398  -14.9017    0.0000 C   0  0
    1.3372  -16.2776    0.0000 C   0  0
    2.8275  -16.4481    0.0000 C   0  0
    3.7203  -15.2427    0.0000 O   0  0
    0.4444  -17.4829    0.0000 O   0  0
   -0.7505  -14.7311    0.0000 O   0  0
    1.0351  -12.3205    0.0000 O   0  0
    3.7912   -2.1457    0.0000 C   0  0
   -0.6740   -1.5874    0.0000 C   0  0
    3.5305    1.8144    0.0000 O   0  0
    1.6950   -0.7193    0.0000 C   0  0
    2.2117    3.7368    0.0000 O   0  0
    2.6895    5.1595    0.0000 C   0  0
    1.6991    6.2861    0.0000 C   0  0
    2.1795    7.7071    0.0000 C   0  0
    3.6503    8.0016    0.0000 C   0  0
    4.6407    6.8751    0.0000 C   0  0
    4.1604    5.4541    0.0000 O   0  0
    6.1130    7.1667    0.0000 C   0  0
    7.1024    6.0382    0.0000 O   0  0
    8.5746    6.3298    0.0000 C   0  0
    9.5651    5.2033    0.0000 C   0  0
   11.0359    5.4977    0.0000 C   0  0
   11.5163    6.9187    0.0000 C   0  0
   10.5259    8.0453    0.0000 C   0  0
    9.0551    7.7508    0.0000 O   0  0
   11.0036    9.4680    0.0000 C   0  0
   10.0116   10.5932    0.0000 O   0  0
   12.9871    7.2132    0.0000 O   0  0
   12.0263    4.3712    0.0000 O   0  0
    9.0847    3.7823    0.0000 O   0  0
    4.1307    9.4226    0.0000 O   0  0
    1.1891    8.8336    0.0000 O   0  0
    0.2283    5.9917    0.0000 O   0  0
   -0.7636    7.1155    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 24 25  1  0
 24 26  1  0
 23 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 28  1  0
 32 34  1  0
 34 35  1  0
 31 36  1  0
 30 37  1  0
 29 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 39  1  0
 43 45  1  0
 45 46  1  0
 42 47  1  0
 41 48  1  0
 40 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 50  1  0
 53 56  1  0
 52 57  1  0
 51 58  1  0
 20 59  1  0
 16 60  1  0
 13 61  1  0
 11 62  1  0
  6 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 64  1  0
 68 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 72  1  0
 76 78  1  0
 78 79  1  0
 75 80  1  0
 74 81  1  0
 73 82  1  0
 67 83  1  0
 66 84  1  0
 65 85  1  0
  2 86  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24509

> <plate>
PLATE 014

> <well>
C2

> <supplier_cmpd_name>
Notoginsenoside Fa

> <ctcr_id>
12914

> <supplier_cmpd_id>
T3S1589

> <smiles>
CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(CO7)O)O)O)C)C)O)C)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C

> <pd_targets>
{PRKAA2,PRKAB1,PRKAG1,SLCO1B3}

> <pathway_gtopdb>
{Enzyme,Transporter,Kinase,"Electrochemical transporter","Protein Kinase","SLC superfamily of solute carriers","CAMK protein kinase group","SLC21/SLCO family of organic anion transporting polypeptides
","CAMK protein kinase CAMK1 family","CAMK protein kinase AMPK subfamily"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLCO family of organic anion transporting polypeptides"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of steroids","Bile acid and bile salt metabolism","Recycling of bile acids and salts"}

> <broad_targets>
{}

> <broad_moa>
{"calcium channel modulator"}

> <synonyms>
{"Notoginsenoside Fa",88100-04-3,88100043,HY-N2530,HYN2530,AKOS030530157,CS-0022801,CS0022801,FT-0775885,FT0775885,T3S1589,T3919,T3918,"Ginsenoside Rb2","Ginsenoside Rb3"}

> <pdid>
PD162530

> <targets>
{Others,Endogenous Metabolite,GPR120,Influenza Virus}

> <classes>
{Neuroscience,Anti-infection,GPCR/G Protein,Metabolic Enzyme/Protease}

> <pubchem_cids>
{75054973}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 84 92  0  0  1  0            999 V2000
    8.6662   -5.5728    0.0000 O   0  0
    7.1945   -5.8628    0.0000 C   0  0  2  0  0  0
    6.7099   -7.2824    0.0000 C   0  0  1  0  0  0
    7.6969   -8.4119    0.0000 O   0  0
    5.2382   -7.5724    0.0000 C   0  0  2  0  0  0
    4.7535   -8.9919    0.0000 O   0  0
    4.2512   -6.4429    0.0000 C   0  0
    4.7358   -5.0233    0.0000 O   0  0
    6.2076   -4.7332    0.0000 C   0  0  1  0  0  0
    6.6896   -3.3119    0.0000 O   0  0
    5.7005   -2.1832    0.0000 C   0  0
    6.1825   -0.7619    0.0000 C   0  0  1  0  0  0
    5.1909    0.3636    0.0000 O   0  0
    5.6697    1.7852    0.0000 C   0  0  1  0  0  0
    4.6753    2.9093    0.0000 O   0  0
    3.2043    2.6110    0.0000 C   0  0  1  0  0  0
    4.1973    1.4867    0.0000 C   0  0
    2.2132    3.7380    0.0000 C   0  0
    2.6927    5.1601    0.0000 C   0  0
    1.7015    6.2871    0.0000 C   0  0
    2.1810    7.7093    0.0000 C   0  0
    3.6514    8.0059    0.0000 C   0  0
    1.1893    8.8347    0.0000 C   0  0
    2.7272    1.1906    0.0000 C   0  0  1  0  0  0
    3.6011   -0.0286    0.0000 C   0  0
    2.7117   -1.2364    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.4428   -2.2431    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  1  0  0  0
   -2.5981    0.0000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0  2  0  0  0
   -6.4974   -3.7478    0.0000 O   0  0
   -7.7961   -2.9955    0.0000 C   0  0  2  0  0  0
   -7.7910   -1.4954    0.0000 O   0  0
   -9.0875   -0.7410    0.0000 C   0  0  2  0  0  0
   -9.0792    0.7598    0.0000 C   0  0
   -7.7765    1.5035    0.0000 O   0  0
  -10.3891   -1.4865    0.0000 C   0  0  1  0  0  0
  -11.6855   -0.7320    0.0000 O   0  0
  -10.3943   -2.9865    0.0000 C   0  0  2  0  0  0
  -11.6959   -3.7320    0.0000 O   0  0
   -9.0978   -3.7410    0.0000 C   0  0  1  0  0  0
   -9.1061   -5.2418    0.0000 O   0  0
  -10.4096   -5.9858    0.0000 C   0  0  2  0  0  0
  -11.7035   -5.2268    0.0000 O   0  0
  -13.0077   -5.9678    0.0000 C   0  0  2  0  0  0
  -14.3006   -5.2057    0.0000 C   0  0
  -14.2881   -3.7057    0.0000 O   0  0
  -13.0181   -7.4677    0.0000 C   0  0  1  0  0  0
  -14.3223   -8.2087    0.0000 O   0  0
  -11.7243   -8.2267    0.0000 C   0  0  2  0  0  0
  -11.7347   -9.7267    0.0000 O   0  0
  -10.4201   -7.4858    0.0000 C   0  0  1  0  0  0
   -9.1271   -8.2479    0.0000 O   0  0
   -9.1397   -9.7487    0.0000 C   0  0  2  0  0  0
  -10.4466  -10.4852    0.0000 O   0  0
  -10.4622  -11.9851    0.0000 C   0  0
   -9.1711  -12.7486    0.0000 C   0  0  1  0  0  0
   -9.1867  -14.2485    0.0000 O   0  0
   -7.8643  -12.0122    0.0000 C   0  0  2  0  0  0
   -6.5731  -12.7757    0.0000 O   0  0
   -7.8486  -10.5123    0.0000 C   0  0  1  0  0  0
   -6.5418   -9.7759    0.0000 O   0  0
   -3.8971   -3.7500    0.0000 C   0  0  2  0  0  0
   -5.2135   -4.4691    0.0000 C   0  0
   -2.5808   -4.4693    0.0000 C   0  0
    7.1403    2.0811    0.0000 C   0  0  2  0  0  0
    7.6192    3.5026    0.0000 O   0  0
    8.1319    0.9557    0.0000 C   0  0  1  0  0  0
    9.6024    1.2517    0.0000 O   0  0
    7.6530   -0.4658    0.0000 C   0  0  2  0  0  0
    8.6447   -1.5913    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  1  6
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9  2  1  0
  9 10  1  1
 10 11  1  0
 12 11  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 16 24  1  0
 24 25  1  1
 25 26  1  0
 26 27  1  0
 27 28  1  6
 29 27  1  6
 29 24  1  0
 29 30  1  0
 30 31  1  1
 30 32  1  0
 33 32  1  1
 33 34  1  0
 34 27  1  0
 34 35  1  1
 34 36  1  0
 36 37  1  0
 38 37  1  1
 38 39  1  0
 39 33  1  0
 39 40  1  1
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  1
 45 44  1  1
 45 46  1  0
 46 47  1  0
 47 48  1  1
 48 49  1  0
 47 50  1  0
 50 51  1  6
 50 52  1  0
 52 53  1  1
 52 54  1  0
 54 45  1  0
 54 55  1  6
 56 55  1  1
 56 57  1  0
 57 58  1  0
 58 59  1  1
 59 60  1  0
 58 61  1  0
 61 62  1  6
 61 63  1  0
 63 64  1  1
 63 65  1  0
 65 56  1  0
 65 66  1  6
 67 66  1  1
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  6
 70 72  1  0
 72 73  1  1
 72 74  1  0
 74 67  1  0
 74 75  1  6
 43 76  1  0
 76 38  1  0
 76 77  1  1
 76 78  1  0
 14 79  1  0
 79 80  1  6
 79 81  1  0
 81 82  1  1
 81 83  1  0
 83 12  1  0
 83 84  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24510

> <plate>
PLATE 014

> <well>
C3

> <supplier_cmpd_name>
Notoginsenoside Fc

> <ctcr_id>
13020

> <supplier_cmpd_id>
T3S1591

> <smiles>
O[C@@H]9[C@@H](O)[C@H](O)CO[C@H]9OC[C@H]8O[C@@H](O[C@@](C)(CC\C=C(/C)C)[C@H]7CC[C@]6(C)[C@@H]7[C@H](O)C[C@H]5[C@@]6(C)CC[C@@H]4[C@]5(C)CC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]2O[C@H](C
O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)[C@@]4(C)C)[C@H](O)[C@@H](O)[C@@H]8O

> <pd_targets>
{PRKAA2,PRKAB1,PRKAG1,SLCO1B3}

> <pathway_gtopdb>
{Enzyme,Transporter,Kinase,"Electrochemical transporter","Protein Kinase","SLC superfamily of solute carriers","CAMK protein kinase group","SLC21/SLCO family of organic anion transporting polypeptides
","CAMK protein kinase CAMK1 family","CAMK protein kinase AMPK subfamily"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLCO family of organic anion transporting polypeptides"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of steroids","Bile acid and bile salt metabolism","Recycling of bile acids and salts"}

> <broad_targets>
{}

> <broad_moa>
{"calcium channel modulator"}

> <synonyms>
{"Notoginsenoside Fc",88122-52-5,88122525,HY-N2531,HYN2531,C58H98O26,CS-0022802,CS0022802,Y0144,T3S1591}

> <pdid>
PD162530

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{75412556}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 23 24  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -0.0093    6.0025    0.0000 O   0  0
   -2.6078    5.9988    0.0000 N   0  0
   -3.9044    5.2443    0.0000 C   0  0
   -5.2060    5.9898    0.0000 C   0  0
   -5.2112    7.4898    0.0000 C   0  0
   -3.9148    8.2443    0.0000 C   0  0
   -2.6131    7.4988    0.0000 C   0  0
   -1.3167    8.2533    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8983   -0.7459    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3032   -3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 10  1  0
 15 16  2  0
  5 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21  3  1  0
 21 22  1  0
 22 23  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24511

> <plate>
PLATE 014

> <well>
C4

> <supplier_cmpd_name>
Piperlongumine

> <ctcr_id>
2051

> <supplier_cmpd_id>
T6947

> <smiles>
COc1cc(\C=C\C(=O)N2CCC=CC2=O)cc(OC)c1OC

> <pd_targets>
{ALDH1A1,MAPT,RORC,MAPK1,TP53,STAT3,CYP3A4,AMPC,TXNRD1,MITF,PAX8}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Transcription factor","Unclassified protein",Oxidoreductase,"Nuclear receptor",Kinase,"Cytochrome P450",Hydrolase,"Nuclear hormone receptor subfamily 1","Protein Kin
ase","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 1 group F","CMGC protein kinase group","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group F member 3","CMGC pro
tein kinase MAPK family","Cytochrome P450 3A4","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","Nuclear hormone receptors","Kinases (EC 2.7.x.x)","Transcription factors","Cytochrome P450","1F. Retinoic acid-related orphans","CMGC: Containing CDK",MAPK,
GSK3,"CLK families","STAT transcription factors","CYP3 family","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Neuronal System","Gene expression (Transcription)","Immune System","Cell Cycle",Disease,"Metabolism of proteins","Biological oxidations","Transmission across Chemical Synapses","RNA Polym
erase II Transcription","Innate Immune System","Cell Cycle Checkpoints","Diseases of signal transduction by growth factor receptors and second messengers","Metabolism of lipids","Post-translational pr
otein modification","Phase I - Functionalization of compounds","Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway","Toll-like Receptor Cascades","G1/S DNA
 Damage Checkpoints","Signaling by FGFR in disease","Biosynthesis of specialized proresolving mediators (SPMs)",SUMOylation,"Ethanol oxidation","Activation of NMDA receptors and postsynaptic events","
Transcriptional regulation by RUNX3","Toll Like Receptor 5 (TLR5) Cascade","p53-Dependent G1/S DNA damage checkpoint","Signaling by FGFR1 in disease","Biosynthesis of DHA-derived SPMs","Transcriptiona
l Regulation by TP53","SUMO E3 ligases SUMOylate target proteins","Post NMDA receptor activation events","RUNX3 Regulates Immune Response and Cell Migration","MyD88 cascade initiated on plasma membran
e","p53-Dependent G1 DNA Damage Response","FGFR1 mutant receptor activation","Biosynthesis of maresins","TP53 Regulates Metabolic Genes","SUMOylation of transcription factors","Activation of AMPK down
stream of NMDARs","MAP kinase activation","Stabilization of p53","Signaling by cytosolic FGFR1 fusion mutants","Biosynthesis of maresin-like SPMs","MAPK targets/ Nuclear events mediated by MAP kinases
","Autodegradation of the E3 ubiquitin ligase COP1","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Piplartine,20069-09-4,20069094,Piperlongumin,UNII-SGD66V4SVJ,UNIISGD66V4SVJ,"(E)-1-(3-(3,4,5-trimethoxyphenyl)acryloyl)-5,6-dihydropyridin-2(1H)-one","(E)1(3(3,4,5trimethoxyphenyl)acryloyl)5,6dihydro
pyridin2(1H)one",CHEBI:8241,SGD66V4SVJ,MFCD00075706,ST079382,BRD2293,Piplartin,BRD-2293,PPLGM,(E)-1-(3-(3,(E)1(3(3,4,5-Trimethox,5Trimethox,T6947,1505135,PIPLARTINE,Piperlongumine}

> <pdid>
PD000606

> <targets>
{Apoptosis,Autophagy,Bacterial,ERK,Ferroptosis,Reactive Oxygen Species}

> <classes>
{anti-asthma,antibronchitis,Anti-infection,Apoptosis,Autophagy,Immunology/Inflammation,MAPK/ERK Pathway,Metabolic Enzyme/Protease,NF-ºB,Stem Cell/Wnt}

> <pubchem_cids>
{637858}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  8  8  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8983    0.7459    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  4  7  1  0
  7  8  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24512

> <plate>
PLATE 014

> <well>
C5

> <supplier_cmpd_name>
Benzaldehyde

> <ctcr_id>
13778

> <supplier_cmpd_id>
TWO2659

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

> <pd_targets>
{CYP2A5,CYP2A6,BOTA,ALDH1A1,PI4KA}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450",Protease,Oxidoreductase,"Cytochrome P450 family 2","Metallo protease","Cytochrome P450 family 2A","Metallo protease MAE clan","Cytochrome P450 2A5","Cytochrome P450 2A6","Met
allo protease M27 family",Transferase}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP2 family: drug metabolising subset","Kinases (EC 2.7.x.x)","Lipid modifying kinases","1-phosphatidylinositol 4-kinase family"}

> <pathway_reactome>
{Metabolism,Disease,"Biological oxidations","Infectious disease","Phase I - Functionalization of compounds","Uptake and actions of bacterial toxins","Cytochrome P450 - arranged by substrate type","Neu
rotoxicity of clostridium toxins","Ethanol oxidation",Xenobiotics,"Toxicity of botulinum toxin type A (botA)","CYP2E1 reactions","Metabolism of lipids","Phospholipid metabolism","PI Metabolism","Synth
esis of PIPs at the ER membrane"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{benzaldehyde,100-52-7,100527,"Benzoic aldehyde",Phenylmethanal,Benzenecarbonal,Benzenecarboxaldehyde,"Artificial almond oil",Benzenemethylal,"Benzaldehyde FFC","Benzene carbaldehyde","Oil Of bitter a
lmond","Benzene carboxaldehyde","Almond artificial",TWO2659,Benzaldehyde}

> <pdid>
PD014348

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{240}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -7.7965    1.4977    0.0000 C   0  0
   -9.0945    0.7459    0.0000 O   0  0
   -7.7991    2.9977    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11  4  1  0
 11 12  2  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  9  1  0
 14 17  1  0
 17 18  2  0
 17 19  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24513

> <plate>
PLATE 014

> <well>
C6

> <supplier_cmpd_name>
ANTHRAQUINONE-2-CARBOXYLIC ACID

> <ctcr_id>
13639

> <supplier_cmpd_id>
T7035

> <smiles>
c1ccc2c(c1)C(=O)c1c(C2=O)cc(cc1)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{1778,"Anthraquinone-2-carboxylic acid","Anthraquinone2carboxylic acid",117-78-2,117782,"9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid","9,10dioxo9,10dihydroanthracene2carboxylic acid",2-Carboxy
anthraquinone,2Carboxyanthraquinone,"9,10-Dioxoanthracene-2-carboxylic acid","9,10Dioxoanthracene2carboxylic acid","2-Anthraquinonecarboxylic acid","2Anthraquinonecarboxylic acid","9,10-Anthraquinone 
2-carboxylic acid","9,10Anthraquinone 2carboxylic acid",2-Carboxyl-9,2Carboxyl9,T7035,"ANTHRAQUINONE-2-CARBOXYLIC ACID"}

> <pdid>
PD087974

> <targets>
{IRAK-1,Syk}

> <classes>
{Angiogenesis,Immunology/Inflammation}

> <pubchem_cids>
{67030}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4983    0.7413    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  4  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24514

> <plate>
PLATE 014

> <well>
C7

> <supplier_cmpd_name>
Cinnamic aldehyde

> <ctcr_id>
12088

> <supplier_cmpd_id>
T3S1553

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

> <pd_targets>
{ALOX5,RORC,TRPA1,LMNA,FTSZ,XDH,STX1,ALDH1A1,TRPV3}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Ion channel","Other nuclear protein","Other cytosolic protein","Unclassified protein",Oxidoreductase,"Nuclear receptor","Voltage-gated ion channel","Nuclear hormone rec
eptor subfamily 1","Transient receptor potential channel","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Eicosanoid turnover","Nuclear hormone receptors","Voltage-gated ion channels","1.-.-.- Oxidoreductases",Lipoxygenases,"1F. Retinoic acid-related orphans","Transient 
Receptor Potential channels"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Transport of small molecules","Cell Cycle","Metabolism of lipids","RNA Polymerase II Transcription","Ion channel transport",Mitotic,"Metabolism of nucleo
tides","Biological oxidations","Biosynthesis of specialized proresolving mediators (SPMs)","Generic Transcription Pathway","Stimuli-sensing channels","M Phase","Nucleobase catabolism","Phase I - Funct
ionalization of compounds","Biosynthesis of DPA-derived SPMs","Transcriptional regulation by RUNX3","TRP channels","Mitotic Metaphase and Anaphase","Purine catabolism","Ethanol oxidation","Biosynthesi
s of DPAn-3 SPMs","RUNX3 Regulates Immune Response and Cell Migration","Mitotic Anaphase","Biosynthesis of DPAn-3-derived 13-series resolvins","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear
 Envelope (NE) Reformation"}

> <broad_targets>
{TRPA1}

> <broad_moa>
{"aldose reductase inhibitor","TRPV agonist"}

> <synonyms>
{3-phenylprop-2-enal,3phenylprop2enal,3-phenyl-propenal,3phenylpropenal,"Aldehyd skoricovy","Abion CA",formylstyrene,"NSC 16935",trans-Phenylacrolein,transPhenylacrolein,3-phenyl-prop-2-enal,ACMC-209c
ra,ACMC209cra,DSSTox_CID_4835,DSSToxCID4835,DSSTox-CID-4835,"DSSTox CID 4835","Propenaldehyde, 3-phenyl-","Propenaldehyde, 3phenyl",3-phenyl-2-propen-1-one,3phenyl2propen1one,3-phenylprop-2-en-,3pheny
lprop2en,T4S1551,T3S1553,Cinnamaldehyde,"Cinnamic aldehyde"}

> <pdid>
PD013956

> <targets>
{COX-2}

> <classes>
{Neuroscience}

> <pubchem_cids>
{307}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 23 22  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8983   -0.7459    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2946    3.7531    0.0000 O   0  0
   -1.3039    3.7494    0.0000 O   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6078    5.9988    0.0000 C   0  0
   -2.6109    7.4996    0.0000 C   0  0
   -3.9118    8.2481    0.0000 C   0  0
   -3.9149    9.7490    0.0000 N   0  0
   -5.2157   10.4975    0.0000 C   0  0
   -5.2188   11.9975    0.0000 N   0  0
   -6.5134    9.7452    0.0000 N   0  0
    6.3990    4.4988    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
  5 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24515

> <plate>
PLATE 014

> <well>
C8

> <supplier_cmpd_name>
Leonurine hydrochloride

> <ctcr_id>
11506

> <supplier_cmpd_id>
T4080

> <smiles>
COc1cc(cc(c1O)OC)C(=O)OCCCCNC(=N)N.Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

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

> <synonyms>
{24735-18-0,24735180,"Leonurine hydrochloride","4-Guanidinobutyl 4-hydroxy-3,5-dimethoxybenzoate hydrochloride","4Guanidinobutyl 4hydroxy3,5dimethoxybenzoate hydrochloride","Leonurine (hydrochloride)"
,"SCM-198 hydrochloride","SCM198 hydrochloride","Leonurin monohydrochloride","Leonurine HCl",C14H22ClN3O5,HY-N0741A,HYN0741A,DTXSID3,T4080}

> <pdid>
PD063778

> <targets>
{TLR}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{46837042}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 51 58  0  0  1  0            999 V2000
    2.5973   -1.5031    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    3.8915   -3.7585    0.0000 C   0  0  2  0  0  0
    5.1932   -3.0130    0.0000 O   0  0
    3.8864   -5.2585    0.0000 C   0  0  1  0  0  0
    5.1828   -6.0130    0.0000 O   0  0
    2.5847   -6.0040    0.0000 C   0  0  2  0  0  0
    2.5826   -7.5048    0.0000 O   0  0
    3.8809   -8.2579    0.0000 C   0  0  1  0  0  0
    3.8810   -9.7579    0.0000 C   0  0  2  0  0  0
    2.5819  -10.5079    0.0000 O   0  0
    5.1800  -10.5079    0.0000 C   0  0  2  0  0  0
    5.1800  -12.0079    0.0000 O   0  0
    6.4790   -9.7579    0.0000 C   0  0  1  0  0  0
    7.7781  -10.5079    0.0000 O   0  0
    6.4790   -8.2579    0.0000 C   0  0  1  0  0  0
    5.1800   -7.5079    0.0000 O   0  0
    7.7781   -7.5079    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0  2  0  0  0
    1.2935   -3.7495    0.0000 O   0  0
   -0.0125   -5.9981    0.0000 C   0  0
   -0.0156   -7.4981    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0  1  0  0  0
   -5.1962    1.5000    0.0000 C   0  0  2  0  0  0
   -6.6244    1.0594    0.0000 C   0  0
   -7.4983    2.2785    0.0000 C   0  0  2  0  0  0
   -8.9202    2.7499    0.0000 O   0  0
   -8.9106    4.2498    0.0000 C   0  0  1  0  0  0
   -7.4811    4.7042    0.0000 C   0  0  2  0  0  0
   -6.6088    3.4864    0.0000 C   0  0  2  0  0  0
   -5.1962    3.0000    0.0000 C   0  0  2  0  0  0
   -5.3399    4.4931    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -7.0082    6.1277    0.0000 C   0  0
  -10.4297    4.5368    0.0000 N   0  0
  -10.9948    5.9263    0.0000 C   0  0
  -10.0741    7.1104    0.0000 C   0  0  1  0  0  0
   -8.5882    6.9051    0.0000 C   0  0
   -8.0231    5.5157    0.0000 C   0  0
  -10.6392    8.4999    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990    2.2500    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  1  6
  9  8  1  6
  9 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  0
 17  9  1  0
 16 18  1  1
  7 19  1  0
 19 20  1  0
 20  2  1  0
 19 21  1  1
 21 22  1  0
 23  1  1  6
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 30 29  1  1
 30 31  1  0
 31 32  1  6
 33 32  1  6
 33 34  1  0
 35 34  1  1
 35 36  1  0
 37 36  1  6
 37 33  1  0
 37 38  1  0
 38 31  1  0
 38 39  1  6
 38 40  1  0
 40 41  1  0
 42 41  1  6
 42 26  1  0
 42 30  1  0
 36 43  1  1
 35 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 35  1  0
 46 49  1  6
 27 50  1  0
 50 23  1  0
 26 51  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24516

> <plate>
PLATE 014

> <well>
C9

> <supplier_cmpd_name>
Khasianine

> <ctcr_id>
13331

> <supplier_cmpd_id>
T4035

> <smiles>
O([C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@@H](O2)C)[C@H](O1)CO)[C@H]1CC[C@]2(C(=CC[C@H]3[C@@H]4C[C@@H]5O[C@@]6([C@H]([C@@H]5[C@@]4(C)CC[C@H]23)C)NC[C@@H](CC6)C)C1)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{T4035,Khasianine}

> <pdid>
PD064961

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{132399083}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    6.4870   -5.2597    0.0000 C   0  0
    6.4915   -3.7597    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -5.1953   -1.5031    0.0000 O   0  0
   -5.1932   -3.0031    0.0000 C   0  0
   -5.1984    1.4977    0.0000 O   0  0
   -6.4964    0.7459    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0031    0.0000 C   0  0
    6.4963   -0.7535    0.0000 O   0  0
    6.4965    0.7465    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  6  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 13  1  0
 18 19  1  0
 19  9  1  0
 16 20  1  0
 20 21  1  0
 15 22  1  0
 22 23  1  0
 14 24  1  0
 10 25  1  0
 25 26  1  0
  4 27  1  0
 27 28  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24517

> <plate>
PLATE 014

> <well>
C10

> <supplier_cmpd_name>
Artemetin

> <ctcr_id>
12414

> <supplier_cmpd_id>
TCS1704

> <smiles>
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Artemetin,Artemisetin,479-90-3,479903,Artemitin,Erianthin,UNII-73KMT7R64H,UNII73KMT7R64H,"5-Hydroxy-3,3',4',6,7-pentamethoxyflavone","5Hydroxy3,3',4',6,7pentamethoxyflavone","4H-1-Benzopyran-4-one, 2
-(3,4-dimethoxyphenyl)-5-hydroxy-3,6,7-trimethoxy-","4H1Benzopyran4one, 2(3,4dimethoxyphenyl)5hydroxy3,6,7trimethoxy",73KMT7R64H,"Quercetagetin 3,6,7,3',4'-pentamethyl ether","Quercetagetin 3,6,7,3',4
'pentamethyl ether",TCS1704}

> <pdid>
PD086982

> <targets>
{Antioxidant}

> <classes>
{Immunology/Inflammation,oxidation-reduction}

> <pubchem_cids>
{5320351}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10  4  1  0
 10 11  2  0
  8 12  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24518

> <plate>
PLATE 014

> <well>
C11

> <supplier_cmpd_name>
Thymoquinon

> <ctcr_id>
6450

> <supplier_cmpd_id>
T4088

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

> <pd_targets>
{PLK1,PLK2,CASP1,BOTA}

> <pathway_gtopdb>
{Enzyme,Kinase,Protease,"Protein Kinase","Cysteine protease","Metallo protease","Other protein kinase group","Cysteine protease CD clan","Metallo protease MAE clan","Other protein kinase PLK family","
Cysteine protease C14 family","Metallo protease M27 family","Other protein kinase PLK2"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Peptidases and proteinases","Receptor kinases","CD: Cysteine (C) Peptidases","Other protein kinases","C14: Caspase","Polo-like kinase (PLK) family"}

> <pathway_reactome>
{"Cell Cycle",Disease,"Gene expression (Transcription)",Mitotic,"Infectious disease","RNA Polymerase II Transcription","Mitotic G2-G2/M phases","Leishmania infection","Generic Transcription Pathway","
Uptake and actions of bacterial toxins","G2/M Transition","Leishmania parasite growth and survival","Transcriptional Regulation by TP53","Neurotoxicity of clostridium toxins","Centrosome maturation","
Anti-inflammatory response favouring Leishmania parasite infection","TP53 Regulates Transcription of Cell Death Genes","Toxicity of botulinum toxin type A (botA)","Loss of proteins required for interp
hase microtubule organization from the centrosome","CD163 mediating an anti-inflammatory response","TP53 Regulates Transcription of Caspase Activators and Caspases","Loss of Nlp from mitotic centrosom
es"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{490-91-5,490915,Thymoquinon,"p-Cymene-2,5-dione","pCymene2,5dione","2-Isopropyl-5-methyl-1,4-benzoquinone","2Isopropyl5methyl1,4benzoquinone","2,5-CYCLOHEXADIENE-1,4-DIONE, 2-METHYL-5-(1-METHYLETHYL)
-","2,5CYCLOHEXADIENE1,4DIONE, 2METHYL5(1METHYLETHYL)",2-Isopropyl-5-methyl-p-benzoquinone,2Isopropyl5methylpbenzoquinone,2-Isopropyl-5-methylbenzoquinone,2Isopropyl5methylbenzoquinone,Polythymoquinon
e,T4088,310299,THYMOQUINONE}

> <pdid>
PD001949

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{10281}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -6.4995    5.2432    0.0000 O   0  0
   -5.2004    2.9933    0.0000 O   0  0
   -9.0998    0.7454    0.0000 O   0  0
  -10.3977    1.4972    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  6  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 11  1  0
 13 18  1  0
 18 19  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24519

> <plate>
PLATE 014

> <well>
D2

> <supplier_cmpd_name>
yangonin

> <ctcr_id>
12301

> <supplier_cmpd_id>
T3S0738

> <smiles>
COC1=CC=C(C=C1)C=CC2=CC(=CC(=O)O2)OC

> <pd_targets>
{CASP7,TP53,ALDH1A1,SMN1,MAPT,HPGD,HSD17B10,CASP1}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Epigenetic regulator","Other cytosolic protein",Protease,Oxidoreductase,Reader,"Cysteine protease","Methyl-lysine/arginine binding protein","Cysteine protease CD clan",
"Tudor domain","Cysteine protease C14 family"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","Eicosanoid turnover","CD: Cysteine (C) Peptidases","Prostaglandin synthases","C14: Caspase"}

> <pathway_reactome>
{"Programmed Cell Death","Cell Cycle",Metabolism,"Metabolism of RNA","Neuronal System","Gene expression (Transcription)",Apoptosis,"Cell Cycle Checkpoints","Biological oxidations","Metabolism of non-c
oding RNA","Transmission across Chemical Synapses","Metabolism of lipids","Metabolism of amino acids and derivatives","RNA Polymerase II Transcription","Intrinsic Pathway for Apoptosis","G1/S DNA Dama
ge Checkpoints","Phase I - Functionalization of compounds","snRNP Assembly","Neurotransmitter receptors and postsynaptic signal transmission","Biosynthesis of specialized proresolving mediators (SPMs)
","Branched-chain amino acid catabolism","Generic Transcription Pathway","Apoptotic factor-mediated response","p53-Dependent G1/S DNA damage checkpoint","Ethanol oxidation","Activation of NMDA recepto
rs and postsynaptic events","Biosynthesis of DHA-derived SPMs","Transcriptional Regulation by TP53","Cytochrome c-mediated apoptotic response","p53-Dependent G1 DNA Damage Response","Post NMDA recepto
r activation events","Biosynthesis of D-series resolvins","TP53 Regulates Transcription of Cell Death Genes","Activation of caspases through apoptosome-mediated cleavage","Stabilization of p53","Activ
ation of AMPK downstream of NMDARs","TP53 Regulates Transcription of Caspase Activators and Caspases","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Demethoxyyangonin;5,6-Dehydrokavain","Demethoxyyangonin;5,6Dehydrokavain",Yan;nin,4-methoxy-6-(2-(4-methoxyphenyl)ethenyl)pyran-2-one,4methoxy6(2(4methoxyphenyl)ethenyl)pyran2one,NCI60_001788,NCI600
01788,NCI60-001788,"NCI60 001788",FT-0675885,FT0675885,6-(4-methoxystyryl)-4-methoxy-2h-pyran-2-one,6(4methoxystyryl)4methoxy2hpyran2one,T3S0738,yangonin}

> <pdid>
PD018279

> <targets>
{NF-¦ÊB}

> <classes>
{NF-¦ªb}

> <pubchem_cids>
{10375}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 50 54  0  0  1  0            999 V2000
    1.3029   -3.7011    0.0000 C   0  0
   -0.0042   -2.9651    0.0000 N   0  0
   -0.0203   -1.4652    0.0000 C   0  0
   -1.3274   -0.7292    0.0000 C   0  0
   -2.6183   -1.4932    0.0000 C   0  0
   -3.9253   -0.7572    0.0000 C   0  0
   -5.2162   -1.5212    0.0000 C   0  0
   -5.2000   -3.0211    0.0000 C   0  0
   -3.8930   -3.7570    0.0000 C   0  0
   -2.6021   -2.9931    0.0000 C   0  0
   -1.2951   -3.7291    0.0000 C   0  0  1  0  0  0
   -1.2820   -5.2298    0.0000 C   0  0
    0.0238   -5.9697    0.0000 C   0  0
    1.3183   -5.2119    0.0000 C   0  0
    2.6219   -5.9541    0.0000 C   0  0
    2.6309   -7.4541    0.0000 C   0  0
    1.3365   -8.2119    0.0000 C   0  0
    0.0329   -7.4698    0.0000 C   0  0
    3.9345   -8.1962    0.0000 O   0  0
   -6.4901   -3.7881    0.0000 O   0  0
   -6.4718   -5.2888    0.0000 C   0  0
   -5.1652   -6.0257    0.0000 C   0  0
   -5.1499   -7.5256    0.0000 C   0  0
   -6.4413   -8.2887    0.0000 C   0  0
   -7.7479   -7.5520    0.0000 C   0  0
   -7.7631   -6.0521    0.0000 C   0  0
   -9.0415   -8.3129    0.0000 C   0  0
  -10.3478   -7.5739    0.0000 C   0  0  2  0  0  0
  -11.6418   -8.3325    0.0000 C   0  0
  -11.6318   -9.8325    0.0000 C   0  0
  -12.9258  -10.5912    0.0000 C   0  0
  -14.2298   -9.8499    0.0000 C   0  0
  -14.2399   -8.3499    0.0000 C   0  0
  -12.9459   -7.5912    0.0000 C   0  0
  -12.9559   -6.0913    0.0000 C   0  0
  -11.6619   -5.3326    0.0000 C   0  0
  -10.3579   -6.0739    0.0000 N   0  0
   -9.0639   -5.3151    0.0000 C   0  0
  -15.5261  -10.6063    0.0000 O   0  0
  -16.8290   -9.8632    0.0000 C   0  0
  -12.9126  -12.0919    0.0000 O   0  0
  -11.6075  -12.8314    0.0000 C   0  0
   -3.8738   -5.2625    0.0000 O   0  0
   -6.5224   -0.7821    0.0000 O   0  0
   -6.5365    0.7178    0.0000 C   0  0
    9.0262   -2.2362    0.0000 O   0  0
    9.0262   -3.7362    0.0000 Cl  0  0
    7.7269   -4.4858    0.0000 O   0  0
   10.3255   -4.4858    0.0000 O   0  0
    9.0262   -5.2362    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11  2  1  0
 11 12  1  6
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
  8 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 25 27  1  0
 28 27  1  6
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 28  1  0
 37 38  1  0
 32 39  1  0
 39 40  1  0
 31 41  1  0
 41 42  1  0
 22 43  1  0
  7 44  1  0
 44 45  1  0
 46 47  1  0
 47 48  2  0
 47 49  2  0
 47 50  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24520

> <plate>
PLATE 014

> <well>
D3

> <supplier_cmpd_name>
Liensinine diperchlorate

> <ctcr_id>
13227

> <supplier_cmpd_id>
T4S1102

> <smiles>
CN1CCc2cc(c(cc2[C@H]1Cc1ccc(cc1)O)Oc1c(ccc(c1)C[C@@H]1c2cc(c(cc2CCN1C)OC)OC)O)OC.O[Cl](=O)(=O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Liensinine Perchlorate",5088-90-4,5088904,"Liensinine diperchlorate",2385-63-9,2385639,Liensinine-Perchlorate,LiensininePerchlorate,C37H42N2O6.ClHO4,s9186,CCG-270394,CCG270394,Y0123,A14742,088L904,T
3055,T4S1102}

> <pdid>
PD088043

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{71307566}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 52 51  0  0  0  0            999 V2000
   20.7998   -1.5000    0.0000 H   0  0
   20.7998    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 O   0  0
   16.8999    0.7500    0.0000 C   0  0
   16.8999    2.2500    0.0000 O   0  0
   15.5999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 C   0  0
   22.0998    0.7500    0.0000 C   0  0
   23.3998    0.0000    0.0000 O   0  0
   24.6998    0.7500    0.0000 C   0  0
   24.6998    2.2500    0.0000 O   0  0
   25.9998    0.0000    0.0000 C   0  0
   27.2998    0.7500    0.0000 C   0  0
   28.5998    0.0000    0.0000 C   0  0
   29.8998    0.7500    0.0000 C   0  0
   31.1998    0.0000    0.0000 C   0  0
   32.4998    0.7500    0.0000 C   0  0
   33.7997    0.0000    0.0000 C   0  0
   35.0997    0.7500    0.0000 C   0  0
   36.3997    0.0000    0.0000 C   0  0
   37.6997    0.7500    0.0000 C   0  0
   38.9997    0.0000    0.0000 C   0  0
   40.2997    0.7500    0.0000 C   0  0
   41.5990    0.0004    0.0000 C   0  0
   19.4759   -0.7669    0.0000 O   0  0
   19.4772   -2.2677    0.0000 C   0  0
   20.7770   -3.0162    0.0000 O   0  0
   18.1785   -3.0200    0.0000 C   0  0
   18.1797   -4.5208    0.0000 C   0  0
   16.8811   -5.2731    0.0000 C   0  0
   16.8823   -6.7739    0.0000 C   0  0
   15.5836   -7.5262    0.0000 C   0  0
   15.5848   -9.0270    0.0000 C   0  0
   14.2862   -9.7793    0.0000 C   0  0
   14.2874  -11.2802    0.0000 C   0  0
   12.9887  -12.0325    0.0000 C   0  0
   12.9900  -13.5333    0.0000 C   0  0
   11.6913  -14.2856    0.0000 C   0  0
   11.6925  -15.7864    0.0000 C   0  0
   10.3946  -16.5383    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  2 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  2 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24521

> <plate>
PLATE 014

> <well>
D4

> <supplier_cmpd_name>
Tripalmitin

> <ctcr_id>
12158

> <supplier_cmpd_id>
TWO2727

> <smiles>
[H]C(COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC

> <pd_targets>
{ALDH1A1,LMNA}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein",Oxidoreductase}

> <pathway_chembl>
{}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Biological oxidations",Mitotic,"Phase I - Functionalization of compounds","M Phase","Ethanol oxidation","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope 
(NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{555-45-3,555453,"propane-1,2,3-triyl tritetradecanoate","propane1,2,3triyl tritetradecanoate","Glycerol trimyristate","Glyceryl trimyristate",Myristin,"Dynasan 114","Myristic acid triglyceride",Trite
tradecanoin,trimyristoylglycerol,"Tetradecanoic acid",1,2,3-propa,3propa,TWO2727,T4852,Tripalmitin}

> <pdid>
PD117279

> <targets>
{"Human Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{11148}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    3.4598    0.0000    0.0000 C   0  0
    1.9598    0.0000    0.0000 C   0  0
    1.3858    1.3858    0.0000 C   0  0
    0.0000    1.9598    0.0000 C   0  0
    0.1949    3.4492    0.0000 C   0  0
   -0.9952    4.3623    0.0000 C   0  0
   -2.3810    3.7883    0.0000 C   0  0
   -2.5768    2.3011    0.0000 C   0  0
   -1.3858    1.3858    0.0000 C   0  0
   -1.9598    0.0000    0.0000 C   0  0
   -3.4492    0.1949    0.0000 C   0  0
   -4.3623   -0.9952    0.0000 C   0  0
   -3.7883   -2.3810    0.0000 C   0  0
   -2.3011   -2.5768    0.0000 C   0  0
   -1.3858   -1.3858    0.0000 C   0  0
    0.0000   -1.9598    0.0000 C   0  0
    1.3858   -1.3858    0.0000 C   0  0
    2.8201   -0.9468    0.0000 C   0  0
    0.9469   -2.8202    0.0000 O   0  0
   -4.6995   -3.5736    0.0000 O   0  0
   -4.1235   -4.9586    0.0000 C   0  0
   -5.8507   -0.8023    0.0000 O   0  0
   -6.7622   -1.9937    0.0000 C   0  0
   -4.4663    1.2985    0.0000 O   0  0
   -5.9300    0.9707    0.0000 C   0  0
   -3.9626    1.7250    0.0000 O   0  0
   -5.1544    2.6358    0.0000 C   0  0
   -3.3548    4.9281    0.0000 O   0  0
   -2.5711    6.2071    0.0000 C   0  0
   -1.1125    5.8569    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  4  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 10  1  0
 15 16  1  0
 16 17  1  0
 17  2  1  0
 17 18  1  0
 17 19  1  0
 13 20  1  0
 20 21  1  0
 12 22  1  0
 22 23  1  0
 11 24  1  0
 24 25  1  0
  8 26  1  0
 26 27  1  0
  7 28  1  0
 28 29  1  0
 29 30  1  0
 30  6  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24522

> <plate>
PLATE 014

> <well>
D5

> <supplier_cmpd_name>
Gomisin A

> <ctcr_id>
12332

> <supplier_cmpd_id>
T6S1917

> <smiles>
CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4CC1(C)O)OC)OC)OC)OC)OCO3

> <pd_targets>
{RECQL}

> <pathway_gtopdb>
{Enzyme}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"lipid peroxidase inhibitor"}

> <synonyms>
{"Schisandrol B","Gomisin A","Schizandrol B",58546-54-6,58546546,"(+)-Gomisin A","(+)Gomisin A","Wuweizi alcohol B","Wuweizichun B","Gomisin-A;TJN-101;Wuweizi alcohol-B","GomisinA;TJN101;Wuweizi alcoh
olB","Schisantherinol B",NCGC00183134-01,NCGC0018313401,SCHEMBL2109595,"TJN 101",MFCD01941645,LS-15009,LS15009,AB0109732,W1799,54,T6S1917}

> <pdid>
PD011945

> <targets>
{Autophagy}

> <classes>
{Autophagy}

> <pubchem_cids>
{634470}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
   -2.5795   -7.5040    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
  4 16  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24523

> <plate>
PLATE 014

> <well>
D6

> <supplier_cmpd_name>
2,4'-Dihydroxybenzophenone

> <ctcr_id>
12423

> <supplier_cmpd_id>
T7036

> <smiles>
c1ccc(c(c1)C(=O)c1ccc(cc1)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{606122,"2,4'-Dihydroxybenzophenone","2,4'Dihydroxybenzophenone",(2-Hydroxyphenyl)(4-hydroxyphenyl)methanone,(2Hydroxyphenyl)(4hydroxyphenyl)methanone,"Benzophenone, 2,4'-dihydroxy-","Benzophenone, 2,
4'dihydroxy",(2-hydroxyphenyl)-(4-hydroxyphenyl)methanone,(2hydroxyphenyl)(4hydroxyphenyl)methanone,"Methanone, (2-hydroxyphenyl)(4-hydroxyphenyl)-","Methanone, (2hydroxyphenyl)(4hydroxyphenyl)",CHEMB
L510074,NSC2832,ACMC-209mky,ACMC209mky,Methanone,(,T7036}

> <pdid>
PD098264

> <targets>
{Antioxidant}

> <classes>
{oxidation-reduction}

> <pubchem_cids>
{220295}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 22 25  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.3114    2.9665    0.0000 C   0  0
    1.8032    3.1233    0.0000 C   0  0
    2.4133    1.7530    0.0000 O   0  0
    2.5536    4.4230    0.0000 N   0  0
    4.0416    4.4401    0.0000 C   0  0
    4.4671    5.8785    0.0000 N   0  0
    3.2311    6.7270    0.0000 C   0  0
    2.0414    5.8134    0.0000 C   0  0
    0.6554    6.3869    0.0000 N   0  0
    0.4590    7.8739    0.0000 C   0  0
    1.6487    8.7876    0.0000 N   0  0
    3.0347    8.2141    0.0000 C   0  0
    4.2244    9.1277    0.0000 N   0  0
   -0.6924    4.0811    0.0000 O   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 P   0  0
   -2.5800    0.0304    0.0000 O   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -1.2638   -2.2496    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11  7  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 10  1  0
 15 16  1  0
  4 17  1  0
  3 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21  1  1  0
 19 22  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24524

> <plate>
PLATE 014

> <well>
D7

> <supplier_cmpd_name>
Cyclic AMP

> <ctcr_id>
13779

> <supplier_cmpd_id>
TCO2745

> <smiles>
C1C2C(C(C(O2)N3C=NC4=C3N=CN=C4N)O)OP(=O)(O1)O

> <pd_targets>
{BLM,CNGA2,GMNN,RAPGEF4,NPSR1,HCN2,LMNA,HCN1,CNGA3,PRKACA,PRKACB,PRKACG,PRKAR1A,PRKAR1B,PRKAR2A,PRKAR2B,STING1}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Membrane receptor","Ion channel","Other nuclear protein","Family A G protein-coupled receptor","Voltage-gated ion channel","Peptide receptor (family A GPCR)","Cyclic nu
cleotide-regulated channel","Short peptide receptor (family A GPCR)","Neuropeptide receptor"}

> <pathway_chembl>
{"Ion channels",Enzymes,Receptors,"Voltage-gated ion channels","Cyclic nucleotide turnover/signalling","G protein-coupled receptors","Kinases (EC 2.7.x.x)","Cyclic nucleotide-regulated channels","Exch
ange protein activated by cyclic AMP (EPACs)","Neuropeptide S receptor","AGC: Containing PKA",PKG,"PKC families","Protein kinase A (PKA) family","Other protein targets","Non-catalytic pattern recognit
ion receptors","Other pattern recognition receptors"}

> <pathway_reactome>
{"DNA Repair","Organelle biogenesis and maintenance","Cell Cycle",Hemostasis,Disease,"Neuronal System","DNA Double-Strand Break Repair","Cilium Assembly",Mitotic,"Platelet activation","signaling and a
ggregation","Infectious disease","Potassium Channels","Homology Directed Repair","Cargo trafficking to the periciliary membrane","Mitotic G1 phase and G1/S transition","Platelet Aggregation (Plug Form
ation)","Leishmania infection","HCN channels","M Phase","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","VxPx cargo-targeting to cilium","G1/S Transition","Integrin signa
ling","Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","HDR through Homologous Recombination (HRR)","Activation of the pre-replicative complex","Anti-inflammatory response fa
vouring Leishmania parasite infection","Mitotic Anaphase","Homologous DNA Pairing and Strand Exchange","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Pre
synaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation","Immune System","Innate Immune System","Cytosolic sensors of pathogen-associated DNA","S
TING mediated induction of host immune responses","IRF3-mediated induction of type I IFN"}

> <broad_targets>
{CNGA3,TRPM7}

> <broad_moa>
{}

> <synonyms>
{NSC94017,Acrasin,"Adenosine cyclophosphate",24493-93-4,24493934,"Cyclic Adenosine Monophosphate","Adenosine-3',5'-cyclic phosphate","Adenosine3',5'cyclic phosphate",NSC-94017,"Adenosine 3'-,5'-cyclic
 monophosphate","Adenosine 3',5'cyclic monophosphate",ara-cAMP,aracAMP,Probes1_000341,Probes1000341,Probes1-000341,"Probes1 000341",Probes2_000489,Probes2000489,Probes2-000489,"Probes2 000489",CHEMBL9
871,SCHEMBL35371,(S)-C,(S)C,TCO2745,"Cyclic AMP"}

> <pdid>
PD002818

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{274}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  9  9  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  2  1  0
  8  9  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24525

> <plate>
PLATE 014

> <well>
D8

> <supplier_cmpd_name>
Thymine

> <ctcr_id>
13780

> <supplier_cmpd_id>
TWO2759

> <smiles>
CC1=CNC(=O)NC1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{thymine,5-methyluracil,5methyluracil,65-71-4,65714,"2,4-Dihydroxy-5-methylpyrimidine","2,4Dihydroxy5methylpyrimidine",Thymin,"5-methylpyrimidine-2,4(1H,3H)-dione","5methylpyrimidine2,4(1H,3H)dione","
Thymine anhydrate","2,4(1H,3H)-Pyrimidinedione, 5-methyl-","2,4(1H,3H)Pyrimidinedione, 5methyl","5-methyl-2,4(1H,3H)-pyrimidinedione","5methyl2,4(1H,3H)pyrimidinedione","5-methyl-1H-pyrimidine-2,4-dio
ne","5methyl1Hpyrimidine2,4dione",Th,TWO2759,Thymine}

> <pdid>
PD007511

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{1135}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 34 35  0  0  1  0            999 V2000
    7.7880   -6.0101    0.0000 O   0  0
    6.4889   -5.2601    0.0000 C   0  0
    6.4894   -3.7601    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0  2  0  0  0
    3.8912   -5.2578    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0  1  0  0  0
    6.4855   -8.2648    0.0000 O   0  0
    6.4833   -9.7656    0.0000 C   0  0
    5.1830  -10.5134    0.0000 O   0  0
    7.7815  -10.5187    0.0000 C   0  0
    7.7794  -12.0195    0.0000 C   0  0
    9.0776  -12.7726    0.0000 C   0  0
    9.0777  -14.2726    0.0000 C   0  0
   10.3767  -15.0227    0.0000 C   0  0
   11.6758  -14.2727    0.0000 C   0  0
   12.9748  -15.0227    0.0000 O   0  0
   11.6758  -12.7727    0.0000 C   0  0
   12.9748  -12.0227    0.0000 O   0  0
   10.3768  -12.0227    0.0000 C   0  0
    3.8877   -8.2626    0.0000 C   0  0
    2.5887   -7.5126    0.0000 O   0  0
    3.8873   -9.7626    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  1
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17 10  1  0
  4 18  1  0
 18 19  1  1
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  2  0
 31 24  1  0
 18 32  1  0
 32 33  1  0
 32 34  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24526

> <plate>
PLATE 014

> <well>
D9

> <supplier_cmpd_name>
Chicoric acid

> <ctcr_id>
12550

> <supplier_cmpd_id>
T6S2391

> <smiles>
OC(=O)[C@H](OC(=O)\C=C\c1ccc(O)c(O)c1)[C@@H](OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O

> <pd_targets>
{POL,TP53,TDP1,ALOX15,HSD17B10,LEF}

> <pathway_gtopdb>
{Enzyme,"Transcription factor",Hydrolase,Oxidoreductase,Protease,"Metallo protease","Metallo protease MAE clan","Metallo protease M34 family"}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover",Lipoxygenases}

> <pathway_reactome>
{"Cell Cycle","DNA Repair",Metabolism,Disease,"Cell Cycle Checkpoints","DNA Double-Strand Break Repair","Metabolism of lipids","Metabolism of amino acids and derivatives","Infectious disease","G1/S DN
A Damage Checkpoints","Nonhomologous End-Joining (NHEJ)","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain amino acid catabolism","Uptake and actions of bacterial toxins","p5
3-Dependent G1/S DNA damage checkpoint","Biosynthesis of DPA-derived SPMs","Uptake and function of anthrax toxins","p53-Dependent G1 DNA Damage Response","Biosynthesis of DPAn-3 SPMs","Stabilization o
f p53","Biosynthesis of DPAn-3-derived protectins and resolvins","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Chicoric acid","Cichoric Acid","L-Chicoric acid","LChicoric acid",70831-56-0,70831560,6537-80-0,6537800,"dicaffeoyltartaric acid","L-Cichoric acid","LCichoric acid","(-)-Chicoric acid","()Chicoric a
cid",UNII-S4YY3V8YHD,UNIIS4YY3V8YHD,"NSC 699173",NSC699173,S4YY3V8YHD,CHEBI:3594,CHEMBL282731,2,3-Bis((3-(3,3Bis((3(3,4-dihydroxyphen,4dihydroxyphen,T6S2391,TL0006,"Chicoric Acid"}

> <pdid>
PD052435

> <targets>
{"HIV-I integrase"}

> <classes>
{Microbiology&virology}

> <pubchem_cids>
{5281764}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  5  4  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.1992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24527

> <plate>
PLATE 014

> <well>
D10

> <supplier_cmpd_name>
1-Butanol

> <ctcr_id>
12426

> <supplier_cmpd_id>
T7023

> <smiles>
CCCCO

> <pd_targets>
{ALDH1A1}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Ethanol oxidation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BUTANO,1-butanol,1butanol,Butan-1-ol,Butan1ol,butanol,n-butanol,nbutanol,"Butyl alcohol","n-butyl alcohol","nbutyl alcohol",71-36-3,71363,1-hydroxybutane,1hydroxybutane,Propylcarbinol,"Butyl hydroxid
e",Propylmethanol,Methylolpropane,Hemostyp,"Butyric alcohol",n-Butan-1-ol,nButan1ol,"1-Butyl alcohol","1Butyl alcohol",Butanolo,"Propyl carbinol",T7023,1-Butanol}

> <pdid>
PD006725

> <targets>
{Antioxidant}

> <classes>
{oxidation-reduction}

> <pubchem_cids>
{263}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 31 33  0  0  0  0            999 V2000
    5.2103   -5.9944    0.0000 C   0  0
    3.9097   -5.2471    0.0000 C   0  0
    3.9057   -3.7463    0.0000 C   0  0
    5.2029   -2.9932    0.0000 C   0  0
    2.6044   -2.9986    0.0000 C   0  0
    1.3071   -3.7516    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 O   0  0
    1.2990    5.2500    0.0000 C   0  0
    2.5980    6.0000    0.0000 O   0  0
    0.0000    6.0000    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.3164   -2.2191    0.0000 C   0  0
   -1.3163   -2.2193    0.0000 C   0  0
    2.6003    1.4978    0.0000 O   0  0
    3.8990    0.7455    0.0000 C   0  0
    3.8964   -0.7545    0.0000 O   0  0
    5.2003    1.4932    0.0000 C   0  0
    6.4990    0.7410    0.0000 C   0  0
    7.7996    1.4883    0.0000 C   0  0
    6.4964   -0.7590    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 10  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  3
 20 14  1  0
 11 21  1  0
 21 22  1  0
 22  8  1  0
 22 23  1  0
 22 24  1  0
  9 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24528

> <plate>
PLATE 014

> <well>
D11

> <supplier_cmpd_name>
Praeruptorin E

> <ctcr_id>
12427

> <supplier_cmpd_id>
T4S1422

> <smiles>
CC=C(C)C(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)CC(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{72463-77-5,72463775,Praeruptorin?C,Praeruptorin?E,FT-0699036,FT0699036,T4S1422,T6S1418,"Praeruptorin E","Praeruptorin C"}

> <pdid>
PD086930

> <targets>
{Antioxidant}

> <classes>
{oxidation-reduction}

> <pubchem_cids>
{75596126}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 10 11  0  0  0  0            999 V2000
    0.2541    1.2163    0.0000 C   0  0
    0.4207   -0.2744    0.0000 C   0  0
    0.6768   -1.4633    0.0000 C   0  0
    0.8231    0.1280    0.0000 C   0  0
   -0.6402    0.7865    0.0000 C   0  0
   -1.7194   -0.4024    0.0000 C   0  0
   -0.8963   -1.8109    0.0000 C   0  0
   -0.6768    0.1829    0.0000 C   0  0
   -0.7777    1.6795    0.0000 C   0  0
    1.8457   -0.7427    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  3  1  0
  6  8  1  0
  8  2  1  0
  8  9  2  0
  2 10  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24529

> <plate>
PLATE 014

> <well>
E2

> <supplier_cmpd_name>
Camphene

> <ctcr_id>
12434

> <supplier_cmpd_id>
TMS1986

> <smiles>
CC1(C2CCC(C2)C1=C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CAMPHENE,79-92-5,79925,Comphene,"2,2-Dimethyl-3-methylenenorbornane","2,2Dimethyl3methylenenorbornane","3,3-Dimethyl-2-methylenenorbornane","3,3Dimethyl2methylenenorbornane","3,3-Dimethyl-2-methylene
norcamphane","3,3Dimethyl2methylenenorcamphane","2,2-dimethyl-3-methylidenebicyclo(2.2.1)heptane","2,2dimethyl3methylidenebicyclo(2.2.1)heptane","Bicyclo(2.2.1)heptane, 2,2-dimethyl-3-methylene-","Bic
yclo(2.2.1)heptane, 2,2dimethyl3methylene",2,2-Di,2Di,TMS1986,Camphene}

> <pdid>
PD013627

> <targets>
{Antioxidant}

> <classes>
{oxidation-reduction}

> <pubchem_cids>
{6616}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 28 30  0  0  1  0            999 V2000
   -1.9757    5.3277    0.0000 C   0  0
   -3.2882    4.6017    0.0000 C   0  0
   -3.3152    3.1011    0.0000 C   0  0
   -2.0297    2.3266    0.0000 C   0  0
   -2.0567    0.8260    0.0000 C   0  0
   -0.8100    0.0300    0.0000 C   0  0  2  0  0  0
    0.6400   -0.8800    0.0000 C   0  0  2  0  0  0
   -0.6100    0.6500    0.0000 C   0  0
    0.3800    1.8800    0.0000 C   0  0
    1.9200    1.4500    0.0000 C   0  0  2  0  0  0
    1.9200    0.0000    0.0000 C   0  0  2  0  0  0
    3.0900   -1.0200    0.0000 C   0  0
    4.6300   -0.6600    0.0000 C   0  0
    5.2400    0.7200    0.0000 C   0  0
    4.6300    1.9300    0.0000 C   0  0
    3.1900    2.3600    0.0000 C   0  0
    6.7406    0.8138    0.0000 C   0  0
    7.5706   -0.4356    0.0000 O   0  0
    7.4084    2.1579    0.0000 O   0  0
    8.9054    2.2524    0.0000 C   0  0
    1.8340   -1.4975    0.0000 O   0  0
    0.5500    2.3600    0.0000 C   0  0
    0.5708    3.8599    0.0000 O   0  0
   -0.8100    1.5100    0.0000 O   0  0
   -0.7985   -1.4700    0.0000 C   0  0
   -4.5738    5.3762    0.0000 C   0  0
   -4.5468    6.8759    0.0000 O   0  0
   -5.8863    4.6501    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  1  0
 10  9  1  1
 10 11  1  0
 11  7  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 10  1  0
 14 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 11 21  1  1
 10 22  1  0
 22 23  2  0
 22 24  1  0
 24  6  1  0
  6 25  1  6
  2 26  1  0
 26 27  2  0
 26 28  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24530

> <plate>
PLATE 014

> <well>
E3

> <supplier_cmpd_name>
Pseudolaric Acid C

> <ctcr_id>
12641

> <supplier_cmpd_id>
T7029

> <smiles>
C/C(=C\C=C\[C@@]1([C@@H]2CC[C@@]3([C@@]2(CCC(=CC3)C(=O)OC)O)C(=O)O1)C)/C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"PSEUDOLARIC ACID C",82601-41-0,82601410,Pseudolaric-Acid-C,PseudolaricAcidC,"pseudolaric acid C1",CHEMBL225131,HY-N0672,HYN0672,ZINC14509655,AKOS037514805,CS-0009704,CS0009704,N2140,T7029,"Pseudolar
ic Acid C"}

> <pdid>
PD086872

> <targets>
{Antifungal}

> <classes>
{Microbiology&virology}

> <pubchem_cids>
{6440704}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 18 21  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 N   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -2.5980   -6.0000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5981   -3.0000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17  2  1  0
 17  6  1  0
 15 18  1  0
 18  7  1  0
 18 11  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24531

> <plate>
PLATE 014

> <well>
E4

> <supplier_cmpd_name>
L-Sophoridine

> <ctcr_id>
5024

> <supplier_cmpd_id>
T3030

> <smiles>
O=C1CCCC2C3CCCN4CCCC(CN12)C34

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{OPRK1}

> <broad_moa>
{"opioid receptor agonist"}

> <synonyms>
{Matridin-15-one,Matridin15one,(+)-Matrine,(+)Matrine,(+)-Sophoridine,(+)Sophoridine,Allomatrine,d-Sophoridine,dSophoridine,.alpha.-Matrine,.alpha.Matrine,83148-91-8,83148918,"Matridin-15-one; Vegard;
 alpha-Matrine","Matridin15one; Vegard; alphaMatrine","Matrene, (+)-","Matrene, (+)","6-Allomatrine; 6beta-Matrine; Tetrahydroisosophoramine","6Allomatrine; 6betaMatrine; Tetrahydroisosophoramine",641
-39-4,641394,1H,5H,10H-dipyrido(2,10Hdipyrido(2,1-f:3',1f:3',T2870,T3030,T3339,S2322,L-Sophoridine,Sophoridine}

> <pdid>
PD001186

> <targets>
{Opioid Receptor,Apoptosis}

> <classes>
{Neuronal Signaling,Apoptosis}

> <pubchem_cids>
{285698}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 22 23  0  0  0  0            999 V2000
    7.7808  -10.5183    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    5.1830  -10.5134    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 15  1  0
 21 22  2  0
 22 12  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24532

> <plate>
PLATE 014

> <well>
E5

> <supplier_cmpd_name>
Auraptene

> <ctcr_id>
2458

> <supplier_cmpd_id>
T4115

> <smiles>
CC(C)=CCC/C(C)=C/COc1ccc2C=CC(=O)Oc2c1

> <pd_targets>
{ALDH1A1,ATM,MAOB,ALOX15,KDM4E,HPGD,TDP1,RORC,MAOA,NDUFB9,MAPT,CYP3A4,GLA,MTNR1A,HSD17B10,MT-ND1,MT-ND2,MT-ND3,MT-ND4,MT-ND4L,MT-ND5,MT-ND6,NDUFA1,NDUFA10,NDUFA11,NDUFA12,NDUFA13,NDUFA2,NDUFA3,NDUFA4,
NDUFA4L2,NDUFA5,NDUFA6,NDUFA7,NDUFA8,NDUFA9,NDUFAB1,NDUFAF1,NDUFAF2,NDUFAF3,NDUFAF4,NDUFB1,NDUFB10,NDUFB11,NDUFB2,NDUFB3,NDUFB4,NDUFB5,NDUFB6,NDUFB7,NDUFB8,NDUFC1,NDUFC2,NDUFS1,NDUFS2,NDUFS3,NDUFS4,ND
UFS5,NDUFS6,NDUFS7,NDUFS8,NDUFV1,NDUFV2,NDUFV3,SHC}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Transcription factor","Other cytosolic protein","Membrane receptor",Oxidoreductase,Kinase,Eraser,Hydrolase,"Nuclear receptor","Cytochrome P450","Family A G protein-coup
led receptor","Protein Kinase","Lysine demethylase","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","Small molecule receptor (family A GPCR)","Atypical protein kinase group","Jumonji
 domain-containing","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","Monoamine-derivative receptor (family A GPCR)","Atypical protein kinase PIKK family","Nuclear hormone re
ceptor subfamily 1 group F member 3","Cytochrome P450 3A4","Melatonin receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catecholamine turnover","Eicosanoid turnover","Chromatin modifying enzymes","Nuclear hormone receptors","Cytochrome P450","G protein-coupled receptors",Atypi
cal,Lipoxygenases,"1.14.11.- Histone demethylases","Prostaglandin synthases","1F. Retinoic acid-related orphans","CYP3 family","Melatonin receptors","Phosphatidyl inositol 3' kinase-related kinases (P
IKK) family","Other PIKK family kinases"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","DNA Repair","Gene expression (Transcription)","Neuronal System","Signal Transduction","Biological oxidations","Cell Cycle Checkpoints","Metabolism of lipids","DNA Double-Stra
nd Break Repair","RNA Polymerase II Transcription","The citric acid (TCA) cycle and respiratory electron transport","Transmission across Chemical Synapses","Signaling by GPCR","Metabolism of amino aci
ds and derivatives","Phase I - Functionalization of compounds","G1/S DNA Damage Checkpoints","Biosynthesis of specialized proresolving mediators (SPMs)","Nonhomologous End-Joining (NHEJ)","Generic Tra
nscription Pathway","Respiratory electron transport","ATP synthesis by chemiosmotic coupling","and heat production by uncoupling proteins.","Neurotransmitter receptors and postsynaptic signal transmis
sion","Sphingolipid metabolism","GPCR downstream signalling","Branched-chain amino acid catabolism","Ethanol oxidation","p53-Dependent G1/S DNA damage checkpoint","Amine Oxidase reactions","Biosynthes
is of DPA-derived SPMs","Biosynthesis of DHA-derived SPMs","Transcriptional regulation by RUNX3","Activation of NMDA receptors and postsynaptic events","Glycosphingolipid metabolism","G alpha (i) sign
alling events","p53-Dependent G1 DNA Damage Response","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Biosynthesis of DPAn-3 SPMs","Biosynthesis of D-series resolvins","RUN
X3 Regulates Immune Response and Cell Migration","Complex I biogenesis","Post NMDA receptor activation events","Biosynthesis of maresins","Stabilization of p53","Biosynthesis of DPAn-3-derived protect
ins and resolvins","Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-like SPMs","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Auraptene,Aurapten,495-02-3,495023,7-Geranyloxycoumarin,7Geranyloxycoumarin,UNII-F79I1ZEL2E,UNIIF79I1ZEL2E,F79I1ZEL2E,"2H-1-Benzopyran-2-one, 7-((3,7-dimethyl-2,6-octadienyl)oxy)-, (E)-","2H1Benzopyr
an2one, 7((3,7dimethyl2,6octadienyl)oxy), (E)","(E)-7-((3,7-Dimethylocta-2,6-dien-1-yl)oxy)-2H-chromen-2-one","(E)7((3,7Dimethylocta2,6dien1yl)oxy)2Hchromen2one",7-(((2E)-3,7(((2E)3,7-dimethylocta-2,7
dimethylocta2,6-dien-1,6dien1,T4115,1505176,AURAPTENE}

> <pdid>
PD000578

> <targets>
{}

> <classes>
{"apoptosis inducer",antineoplastic}

> <pubchem_cids>
{1550607}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 30 35  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.8256    0.9670    0.0000 O   0  0
   -3.1375    2.4342    0.0000 C   0  0  1  0  0  0
   -4.2511    3.4361    0.0000 C   0  0
   -3.6410    4.8064    0.0000 C   0  0  1  0  0  0
   -4.2392    6.1763    0.0000 C   0  0
   -5.7305    6.3383    0.0000 C   0  0
   -6.3358    7.7107    0.0000 C   0  0
   -5.4499    8.9212    0.0000 C   0  0
   -6.0552   10.2936    0.0000 C   0  0
   -5.1693   11.5040    0.0000 C   0  0  1  0  0  0
   -5.7746   12.8765    0.0000 O   0  0
   -3.6781   11.3421    0.0000 C   0  0
   -3.0727    9.9696    0.0000 C   0  0
   -3.9586    8.7592    0.0000 C   0  0  1  0  0  0
   -2.4674    8.5972    0.0000 C   0  0
   -3.3533    7.3867    0.0000 C   0  0
   -1.8621    7.2247    0.0000 C   0  0
   -1.2567    5.8523    0.0000 C   0  0
   -2.1493    4.6496    0.0000 C   0  0  1  0  0  0
   -0.6837    4.3300    0.0000 C   0  0
   -1.8384    3.1842    0.0000 C   0  0
   -0.7237    2.1806    0.0000 C   0  0  2  0  0  0
    0.7376    2.5192    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  9  8  1  1
  9 10  1  0
 11 10  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 15  1  0
 21 22  1  1
 21 23  1  0
 23 12  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 11  1  0
 26 27  1  1
 26 28  1  0
 28  9  1  0
 28 29  1  0
 29  5  1  0
 29 30  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24533

> <plate>
PLATE 014

> <well>
E6

> <supplier_cmpd_name>
Solasodine

> <ctcr_id>
6384

> <supplier_cmpd_id>
T4036

> <smiles>
C[C@@H]1CC[C@@]2(NC1)O[C@H]3C[C@H]4C5CC=C6C[C@@H](O)CC[C@]6(C)C5CC[C@]4(C)C3[C@@H]2C

> <pd_targets>
{}

> <pathway_gtopdb>
{"Other cytosolic protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{solasodine,Spectrum_000593,Spectrum000593,Spectrum-000593,"Spectrum 000593",Spectrum2_000347,Spectrum2000347,Spectrum2-000347,"Spectrum2 000347",Spectrum3_000099,Spectrum3000099,Spectrum3-000099,"Spe
ctrum3 000099",Spectrum4_001381,Spectrum4001381,Spectrum4-001381,"Spectrum4 001381",Spectrum5_000082,Spectrum5000082,Spectrum5-000082,"Spectrum5 000082",BSPBio_001658,BSPBio001658,BSPBio-001658,"BSPBi
o 001658",KBioGR_001702,KBioGR001702,KBioGR-001702,"KBioGR 001702",KBioSS_001073,KBioSS001073,KBioSS-001073,"KBioSS 001073",SPECTRUM100537,SPBio_000413,SPBio000413,SPBio-000413,"SPBio 000413",KBio2_00
1073,KBio2001073,KBio2-001073,"KBio2 001073",KBio2_003641,KBio2003641,KBio2-003641,"KBio2 003641",KBio2_006209,KBio2006209,KBio2-006209,"KBio2 006209",KBio3_000758,KBio3000758,KBio3-000758,"KBio3 0007
58",HMS1922N08,CCG-40018,CCG40018,SDCCGM,T4036,100537,Solasodine,SOLASODINE}

> <pdid>
PD002275

> <targets>
{Apoptosis,E1/E2/E3 Enzyme,Fungal,MDM-2/p53}

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

> <pubchem_cids>
{6710642}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 62 66  0  0  1  0            999 V2000
    9.2536   -5.3035    0.0000 Na  0  3
    6.7532    3.8787    0.0000 C   0  0
    6.0007    2.5811    0.0000 O   0  0
    4.4998    2.5831    0.0000 C   0  0
    3.7542    3.8846    0.0000 C   0  0
    2.2542    3.8897    0.0000 C   0  0
    1.4997    2.5932    0.0000 C   0  0
   -0.0011    2.5952    0.0000 O   0  0
   -0.7540    1.2970    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
   -0.7540   -1.2970    0.0000 C   0  0
   -2.2621   -1.2970    0.0000 O   0  0
   -3.0162    0.0000    0.0000 C   0  0  1  0  0  0
   -3.8909    1.2065    0.0000 O   0  0
   -5.3236    0.7390    0.0000 C   0  0
   -5.3236   -0.7540    0.0000 C   0  0
   -3.8909   -1.2065    0.0000 C   0  0  2  0  0  0
   -3.4207   -2.6309    0.0000 C   0  0
   -6.5383    1.6203    0.0000 C   0  0
   -6.2659    3.0971    0.0000 O   0  0
   -7.4104    4.0667    0.0000 C   0  0  1  0  0  0
   -8.5783    5.0080    0.0000 O   0  0
   -6.0050    4.5320    0.0000 C   0  0
   -4.8600    3.5629    0.0000 O   0  0
   -8.8223    3.5604    0.0000 C   0  0
   -9.9668    4.5299    0.0000 C   0  0
   -9.0898    2.0844    0.0000 C   0  0
   -7.9453    1.1148    0.0000 C   0  0
   -8.2123   -0.3612    0.0000 C   0  0
   -2.2621    1.2970    0.0000 C   0  0
   -3.0102    2.5971    0.0000 C   0  0
   -0.0039   -2.5969    0.0000 C   0  0  2  0  0  0
   -0.7567   -3.8943    0.0000 C   0  0
    0.8151   -1.3924    0.0000 C   0  0
    2.2468   -1.8628    0.0000 C   0  0
    2.2385   -3.3530    0.0000 C   0  0  1  0  0  0
    3.6137   -2.7532    0.0000 C   0  0
    4.8297   -3.6451    0.0000 C   0  0
    6.2018   -3.0391    0.0000 O   0  0
    4.6706   -5.1369    0.0000 C   0  0
    5.8801   -6.0241    0.0000 C   0  0
    3.2955   -5.7367    0.0000 C   0  0
    2.0795   -4.8447    0.0000 O   0  0
    3.1287   -7.2282    0.0000 C   0  0
    4.3366   -8.1176    0.0000 C   0  0
    1.7539   -7.8304    0.0000 C   0  0
    1.5871   -9.3219    0.0000 C   0  0
    2.7950  -10.2113    0.0000 C   0  0
    0.2124   -9.9241    0.0000 C   0  0
   -0.9955   -9.0348    0.0000 O   0  0
    0.0456  -11.4156    0.0000 C   0  0
    1.2535  -12.3050    0.0000 C   0  0
   -1.3291  -12.0178    0.0000 C   0  0
   -1.4959  -13.5093    0.0000 C   0  0
   -0.2880  -14.3987    0.0000 C   0  0
   -2.8707  -14.1115    0.0000 C   0  0
   -3.0374  -15.6022    0.0000 O   0  0
   -4.0786  -13.2221    0.0000 O   0  5
    0.8197   -3.8085    0.0000 O   0  0
    2.2455    1.2916    0.0000 O   0  0
    3.7454    1.2866    0.0000 C   0  0
    4.4911   -0.0150    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
 17 18  1  1
 15 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 21 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 19  1  0
 28 29  1  0
 13 30  1  0
 30  9  1  0
 30 31  1  0
 11 32  1  0
 32 33  1  1
 32 34  1  0
 34 35  1  0
 36 35  1  1
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 36  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  2  0
 47 48  1  0
 47 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  2  0
 56 58  1  0
 36 59  1  0
 59 32  1  0
  7 60  1  0
 60 61  1  0
 61  4  1  0
 61 62  1  0
M  CHG  2   1   1  58  -1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24534

> <plate>
PLATE 014

> <well>
E7

> <supplier_cmpd_name>
Nanchangmycin

> <ctcr_id>
7813

> <supplier_cmpd_id>
T6601

> <smiles>
[Na+].COC1CCC(OC2CC(O[C@]3(OC(C[C@@H]3C)C4O[C@@](O)(CO)C(C)CC4C)C2C)[C@]5(C)CC[C@]6(CC(O)C(C)C(O6)C(C)\C=C(/C)\C(=O)C(C)CC(C)C(=O)[O-])O5)OC1C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SW222227-1,S1450,Nanchangmycin}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{135391177}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17  6  1  0
 17 18  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24535

> <plate>
PLATE 014

> <well>
E8

> <supplier_cmpd_name>
Lapachol

> <ctcr_id>
208

> <supplier_cmpd_id>
T4136

> <smiles>
CC(C)=CCC1=C(O)C(=O)c2ccccc2C1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{lapachol,84-79-7,84797,Greenhartin,Tecomin,"Bethabarra wood","Lapachol wood","Taiguic acid","Taigu wood","IPE-tobacco wood","IPEtobacco wood","C.I. Natural Yellow 16",Greenharten,"Lapachic acid","Sur
inam greenheart wood","Zlut prirodni 16","NSC 11905",NSC-11905,NSC11905,C.I.,T4136,1501204,Lapachol,LAPACHOL}

> <pdid>
PD001450

> <targets>
{Bacterial,Fungal,Influenza Virus,Parasite}

> <classes>
{antineoplastic,antifungal,Anti-infection}

> <pubchem_cids>
{3884}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 56 62  0  0  0  0            999 V2000
    0.0074   -2.9950    0.0000 C   0  0
    1.3065   -3.7450    0.0000 C   0  0
    1.3066   -5.2450    0.0000 C   0  0
    2.6056   -5.9949    0.0000 C   0  0
    3.9046   -5.2449    0.0000 C   0  0
    3.9047   -3.7448    0.0000 C   0  0
    2.6055   -2.9949    0.0000 O   0  0
    5.2029   -2.9917    0.0000 O   0  0
    5.2007   -1.4909    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    6.4920    0.7636    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    3.8939    0.7546    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 O   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -6.6112    1.0364    0.0000 C   0  0
   -7.4928    2.2500    0.0000 C   0  0
   -6.6112    3.4635    0.0000 C   0  0
   -7.0704    4.8897    0.0000 C   0  0
   -7.4223    6.3103    0.0000 C   0  0
   -8.8021    6.8986    0.0000 O   0  0
   -6.1220    7.0581    0.0000 C   0  0
   -5.0090    6.0526    0.0000 C   0  0
   -5.6214    4.6833    0.0000 O   0  0
   -3.5423    6.3585    0.0000 C   0  0
   -2.5421    5.2407    0.0000 C   0  0
   -3.0739    7.7835    0.0000 C   0  0
   -8.5374    5.2026    0.0000 C   0  0
   -8.9928    2.2500    0.0000 O   0  0
   -5.3512    0.0080    0.0000 C   0  0
   -5.2995    3.9946    0.0000 C   0  0
   -1.2990    2.2500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.3164   -2.2191    0.0000 C   0  0
    1.3163   -2.2193    0.0000 C   0  0
    5.1821    3.0099    0.0000 C   0  0
    3.8794    3.7535    0.0000 O   0  0
    7.7884    1.5181    0.0000 O   0  0
    7.7988   -1.4819    0.0000 O   0  0
    5.2037   -5.9949    0.0000 O   0  0
    2.6057   -7.4949    0.0000 O   0  0
    0.0076   -5.9950    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 23  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 28  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  2  3
 37 38  1  0
 38 33  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 33 42  1  0
 31 43  1  0
 29 44  1  0
 28 45  1  0
 24 46  1  0
 20 47  1  0
 47 16  1  0
 47 48  1  0
 47 49  1  0
 12 50  1  0
 50 51  1  0
 11 52  1  0
 10 53  1  0
  5 54  1  0
  4 55  1  0
  3 56  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24536

> <plate>
PLATE 014

> <well>
E9

> <supplier_cmpd_name>
Picfeltarraenin IB

> <ctcr_id>
12922

> <supplier_cmpd_id>
T4S1024

> <smiles>
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4C(=CCC5C4(C(=O)CC6(C5(CC(C6C7(C(=O)C=C(O7)C(C)C)C)O)C)C)C)C3(C)C)CO)O)O)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Picfeltarraenin IB",NSC382611,CHEMBL1967022,NSC-382611,NCI60_003660,NCI60003660,NCI60-003660,"NCI60 003660",FT-0775933,FT0775933,T4S1024}

> <pdid>
PD124278

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{343256}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  6  4  0  0  0  0            999 V2000
    6.4000   -0.3754    0.0000 Cl  0  0
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 N   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 N   0  0
    3.8993    0.7496    0.0000 N   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24537

> <plate>
PLATE 014

> <well>
E10

> <supplier_cmpd_name>
1-Methylguanidine hydrochloride

> <ctcr_id>
13178

> <supplier_cmpd_id>
T4904

> <smiles>
Cl.CNC(N)=N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{177081,"1-Methylguanidine hydrochloride","1Methylguanidine hydrochloride",21770-81-0,21770810,"Methylguanidine hydrochloride",22661-87-6,22661876,"Methylguanidine HCl","N-Methylguanidine hydrochlorid
e","NMethylguanidine hydrochloride","Guanidine, methyl-, hydrochloride","Guanidine, methyl, hydrochloride","1-Methylguanidine HCl","1Methylguanidine HCl","1-Methylguanidine hydrochloride(1:x)","1Methy
lguanidine hydrochloride(1:x)",T4904}

> <pdid>
PD098873

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{146724}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 13 12  0  0  0  0            999 V2000
    5.0987    0.0000    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0031    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0031    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
  9 12  2  0
 12  3  1  0
 12 13  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24538

> <plate>
PLATE 014

> <well>
E11

> <supplier_cmpd_name>
Pyridoxal hydrochloride

> <ctcr_id>
13781

> <supplier_cmpd_id>
T4761

> <smiles>
Cl.Cc1ncc(CO)c(C=O)c1O

> <pd_targets>
{KMT2A,MEN1,KDM4E,AOX1,FFP,HPGD,LMNA,ALDH1A1,TRIM33,TRIM24}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Other nuclear protein",Reader,Eraser,Oxidoreductase,Transferase,Bromodomain,"Lysine demethylase","Jumonji domain-containing"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Eicosanoid turnover","1.14.11.- Histone demethylases","Prostaglandin synthases","Enzymatic bromodomain-containing proteins","TIF1 family"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Gene expression (Transcription)",Disease,"Metabolism of vitamins and cofactors","Metabolism of lipids",Mitotic,"Biological oxidations","RNA Polymerase II Transcription","Dise
ases of signal transduction by growth factor receptors and second messengers","Metabolism of water-soluble vitamins and cofactors","Biosynthesis of specialized proresolving mediators (SPMs)","M Phase"
,"Phase I - Functionalization of compounds","Generic Transcription Pathway","Signaling by FGFR in disease","Vitamins B6 activation to pyridoxal phosphate","Biosynthesis of DHA-derived SPMs","Mitotic M
etaphase and Anaphase","Ethanol oxidation","Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer","Signaling by FGFR1 in disease","Biosynthesis of D-series resolvins","Mitotic Anaphase","Downreg
ulation of SMAD2/3:SMAD4 transcriptional activity","FGFR1 mutant receptor activation","Nuclear Envelope (NE) Reassembly","Signaling by cytosolic FGFR1 fusion mutants","Initiation of Nuclear Envelope (
NE) Reformation"}

> <broad_targets>
{PDXK}

> <broad_moa>
{}

> <synonyms>
{"PYRIDOXAL HYDROCHLORIDE",65-22-5,65225,"Pyridoxal HCl","3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinaldehyde hydrochloride","3Hydroxy5(hydroxymethyl)2methylisonicotinaldehyde hydrochloride",MFCD00
012809,"2-Methyl-3-hydroxy-4-formyl-5-hydroxymethylpyridine hydrochloride","2Methyl3hydroxy4formyl5hydroxymethylpyridine hydrochloride",UNII-1416KF0QBC,UNII1416KF0QBC,3-Hydroxy-,3Hydroxy,T4761,"Pyrido
xal hydrochloride"}

> <pdid>
PD010202

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{6171}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 13 14  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12  6  1  0
 12 13  2  0
 13  3  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24539

> <plate>
PLATE 014

> <well>
F2

> <supplier_cmpd_name>
Herniarin

> <ctcr_id>
1130

> <supplier_cmpd_id>
T7049

> <smiles>
COc1ccc2C=CC(=O)Oc2c1

> <pd_targets>
{CA14,CA1,HSD17B10,HPGD,CA15,CA7,ALDH1A1,CA4,CA6,CA5A,AKR1B1,KDM4E,CA13,CA9,CA12,CA3}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Lyase,Oxidoreductase,Eraser,"Lysine demethylase","Jumonji domain-containing"}

> <pathway_chembl>
{Enzymes,"Carbonic anhydrases","Eicosanoid turnover","1.-.-.- Oxidoreductases","Chromatin modifying enzymes","Prostaglandin synthases","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{Metabolism,"Immune System","Transport of small molecules","Cellular responses to external stimuli","Reversible hydration of carbon dioxide","Cytokine Signaling in Immune system","Metabolism of amino 
acids and derivatives","Metabolism of lipids","Biological oxidations","O2/CO2 exchange in erythrocytes","Cellular responses to stress","Signaling by Interleukins","Branched-chain amino acid catabolism
","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Erythrocytes take up carbon dioxide and release oxygen","Metabolism of steroids","Cellular res
ponse to hypoxia","Interleukin-12 family signaling","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Metabolism of steroid hormones","Regulation of gene expression by Hypoxia-inducible Factor",
"Interleukin-12 signaling","Biosynthesis of D-series resolvins","Pregnenolone biosynthesis","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{7-Methoxycoumarin,7Methoxycoumarin,Herniarin,531-59-9,531599,Ayapanin,7-Methoxy-2H-chromen-2-one,7Methoxy2Hchromen2one,Herniarine,Methylumbelliferone,7-methoxychromen-2-one,7methoxychromen2one,7-Meth
oxy-2H-1-benzopyran-2-one,7Methoxy2H1benzopyran2one,"2H-1-BENZOPYRAN-2-ONE, 7-METHOXY-","2H1BENZOPYRAN2ONE, 7METHOXY","Coumarin, 7-methoxy-","Coumarin, 7methoxy","METHOXYCOURMARIN, 7-","METHOXYCOURMAR
IN, 7",Met,T7049,210874,HERNIARIN}

> <pdid>
PD078606

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{10748}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3070   -5.2502    0.0000 C   0  0
    2.6071   -5.9984    0.0000 O   0  0
    0.0093   -6.0025    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  3 12  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24540

> <plate>
PLATE 014

> <well>
F3

> <supplier_cmpd_name>
p-Hydroxy-cinnamic acid

> <ctcr_id>
12089

> <supplier_cmpd_id>
T7053

> <smiles>
c1cc(ccc1/C=C/C(=O)O)O

> <pd_targets>
{TYR,CA14,CA6,CA13,CA12,CA5A,AKR1B1,CA9,ESR2,MTCA1,CA3,CA1,CA4,AKR1B10,DPP4,MTCA2,CA5B,DYRK1A,MAL12,CA7,CA2,XDH,ESR1,HCAR2}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Membrane receptor",Oxidoreductase,Lyase,"Nuclear receptor",Protease,Kinase,Hydrolase,"Family A G protein-coupled receptor","Nuclear hormone receptor subfamily 3","Serin
e protease","Protein Kinase","Small molecule receptor (family A GPCR)","Nuclear hormone receptor subfamily 3 group A","Serine protease SC clan","CMGC protein kinase group","Carboxylic acid receptor","
Nuclear hormone receptor subfamily 3 group A member 2","Serine protease S9B subfamily","CMGC protein kinase DYRK family","Nuclear hormone receptor subfamily 3 group A member 1","Hydroxycarboxylic acid
 receptor","CMGC protein kinase Dyrk1 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"1.-.-.- Oxidoreductases","Carbonic anhydrases","Nuclear hormone receptors","Peptidases and proteinases","Kinases (EC 2.7.x.x)","G protein-coupled receptors","Steroid hormone recept
ors","SC: Serine (S) Peptidases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Hydroxycarboxylic acid receptors","3A. Estrogen receptors","S9: Prolyl oligopeptidase","Dual-specificity tyrosine-(Y)-
phosphorylation regulated kinase (DYRK) family","Dyrk1 subfamily"}

> <pathway_reactome>
{Metabolism,"Cellular responses to external stimuli","Signal Transduction","Immune System","Transport of small molecules","Metabolism of proteins","Cell Cycle","Gene expression (Transcription)","Metab
olism of amino acids and derivatives","Reversible hydration of carbon dioxide","Metabolism of lipids","Cellular responses to stress","Intracellular signaling by second messengers","Cytokine Signaling 
in Immune system","O2/CO2 exchange in erythrocytes","Metabolism of vitamins and cofactors","Peptide hormone metabolism",Mitotic,"Metabolism of nucleotides","RNA Polymerase II Transcription","Signaling
 by GPCR","Melanin biosynthesis","Metabolism of steroids","Cellular response to hypoxia","PIP3 activates AKT signaling","Signaling by Interleukins","Erythrocytes take up carbon dioxide and release oxy
gen","Metabolism of fat-soluble vitamins","Incretin synthesis",secretion,"and inactivation","Mitotic G1 phase and G1/S transition","Nucleobase catabolism","Generic Transcription Pathway","GPCR ligand 
binding","Metabolism of steroid hormones","Regulation of gene expression by Hypoxia-inducible Factor","Negative regulation of the PI3K/AKT network","Interleukin-12 family signaling","Retinoid metaboli
sm and transport",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)","G0 and Early G1","Purine catabolism","Transcriptional regulation by RUNX1","Class A/1 (Rhodopsin-like receptors)","Pr
egnenolone biosynthesis",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Interleukin-12 signaling","RUNX1 regulates estrogen receptor mediated transcription","Hydroxycarboxylic acid-binding receptor
s","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation"}

> <broad_targets>
{HCAR2,PTGR1}

> <broad_moa>
{}

> <synonyms>
{"COUMARIC ACI","p-coumaric acid","pcoumaric acid","4-Hydroxycinnamic acid","4Hydroxycinnamic acid",501-98-4,501984,"p-Hydroxycinnamic acid","pHydroxycinnamic acid","4-Coumaric acid","4Coumaric acid",
"trans-4-Hydroxycinnamic acid","trans4Hydroxycinnamic acid",7400-08-0,7400080,"trans-p-Coumaric acid","transpCoumaric acid","3-(4-hydroxyphenyl)acrylic acid","3(4hydroxyphenyl)acrylic acid","p-Cumaric
 acid","pCumaric acid","Para-Coumaric acid","ParaCoumaric acid",Hydr,T7053,T2863,"p-Hydroxy-cinnamic acid","p-Coumaric acid"}

> <pdid>
PD006508

> <targets>
{Antibiotic,Endogenous Metabolite,Prostaglandin Receptor}

> <classes>
{Microbiology&Virology,GPCR/G Protein,Metabolic Enzyme/Protease}

> <pubchem_cids>
{637542}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 32 32  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0  1  0  0  0
   -5.2029    2.9932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4003    1.4841    0.0000 C   0  0  2  0  0  0
  -10.4029    2.9841    0.0000 C   0  0
  -11.6990    0.7318    0.0000 C   0  0
  -13.0003    1.4796    0.0000 C   0  0
  -14.2989    0.7273    0.0000 C   0  0
  -15.6002    1.4750    0.0000 C   0  0  2  0  0  0
  -15.6028    2.9750    0.0000 C   0  0
  -16.8989    0.7228    0.0000 C   0  0
  -18.2002    1.4705    0.0000 C   0  0
  -19.4989    0.7182    0.0000 C   0  0
  -20.8002    1.4660    0.0000 C   0  0
  -22.0981    0.7141    0.0000 C   0  0
  -20.8028    2.9660    0.0000 C   0  0
   -5.1977   -0.0068    0.0000 O   0  0
    2.5981    1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  2  1  0
  8  9  2  0
  7 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 13 31  1  1
  3 32  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24541

> <plate>
PLATE 014

> <well>
F4

> <supplier_cmpd_name>
alpha-Tocopherolquinone

> <ctcr_id>
13081

> <supplier_cmpd_id>
T7050

> <smiles>
CC1=C(C(=O)C(=C(C1=O)C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O)C

> <pd_targets>
{PTPN1,CDC25B,PTPN2}

> <pathway_gtopdb>
{Enzyme,Phosphatase,"Protein Phosphatase","Tyrosine protein phosphatase","Serine/threonine/tyrosine protein phosphatase"}

> <pathway_chembl>
{Enzymes,Phosphatases,"Protein tyrosine phosphatases non-receptor type (PTPN)"}

> <pathway_reactome>
{"Gene expression (Transcription)","Cell Cycle","Immune System","RNA Polymerase II Transcription",Mitotic,"Cytokine Signaling in Immune system","Generic Transcription Pathway","Mitotic G2-G2/M phases"
,"Interferon Signaling","Transcriptional Regulation by MECP2","G2/M Transition","Interferon gamma signaling","MECP2 regulates neuronal receptors and channels","Cyclin A/B1/B2 associated events during 
G2/M transition","Regulation of IFNG signaling"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{LPHATOCOPHEROLQUINON,Metarene,Tocopherylquinone,alpha-tocopherolquinone,alphatocopherolquinone,ALPHA-TOCOPHERYLQUINONE,ALPHATOCOPHERYLQUINONE,"alpha-Tocopherol quinone","alphaTocopherol quinone",D-al
pha-tocopherylquinone,Dalphatocopherylquinone,alpha-Tocoquinone,alphaTocoquinone,7559-04-8,7559048,alpha-Tocopheroquinone,alphaTocopheroquinone,UNII-ZO763K43XR,UNIIZO763K43XR,ZO763K43XR,CHEMBL1223852,
A0001,vita,T7050,alpha-Tocopherolquinone}

> <pdid>
PD063408

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{2734086}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -6.4995    5.2432    0.0000 O   0  0
   -9.0975    0.7432    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  5  7  1  0
  4  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 10  1  0
 14 16  1  0
 12 17  1  0
  3 18  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24542

> <plate>
PLATE 014

> <well>
F5

> <supplier_cmpd_name>
Gnetol

> <ctcr_id>
11994

> <supplier_cmpd_id>
T7052

> <smiles>
C1=CC(=C(C(=C1)O)/C=C/C2=CC(=CC(=C2)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Gnetol,86361-55-9,86361559,"(E)-2-(3,5-Dihydroxystyryl)benzene-1,3-diol","(E)2(3,5Dihydroxystyryl)benzene1,3diol","2,3',5',6-Tetrahydroxy-trans-stilbene","2,3',5',6Tetrahydroxytransstilbene","2-((1E)
-2-(3,5-Dihydroxyphenyl)ethenyl)-1,3-benzenediol","2((1E)2(3,5Dihydroxyphenyl)ethenyl)1,3benzenediol","1,3-Benzenediol, 2-((1E)-2-(3,5-dihydroxyphenyl)ethenyl)-","1,3Benzenediol, 2((1E)2(3,5dihydroxyp
henyl)ethenyl)",2-((E)-2-(3,2((E)2(3,5-dihydroxyph,5dihydroxyph,T7052}

> <pdid>
PD086881

> <targets>
{BChE,Tyrosinase}

> <classes>
{Neuroscience,Proteases/Proteasome}

> <pubchem_cids>
{45382232}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0031    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3032   -3.7490    0.0000 C   0  0
   -1.2991    5.2507    0.0000 C   0  0
   -0.0012    6.0029    0.0000 C   0  0
   -0.0036    7.5029    0.0000 C   0  0
   -1.3039    8.2509    0.0000 C   0  0
   -2.6017    7.4988    0.0000 C   0  0
   -2.5993    5.9988    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11  5  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
 15  3  1  0
 15 16  1  0
 16 17  1  0
  7 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24543

> <plate>
PLATE 014

> <well>
F6

> <supplier_cmpd_name>
5,6,7-TRIMETHOXYFLAVONE

> <ctcr_id>
13782

> <supplier_cmpd_id>
T7051

> <smiles>
COc1cc2oc(cc(=O)c2c(OC)c1OC)-c1ccccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"5,6,7Trimethoxyflavone",973-67-1,973671,"Baicalein Trimethyl Ether","5,6,7-trimethoxy-2-phenyl-4H-chromen-4-one","5,6,7trimethoxy2phenyl4Hchromen4one","Baicalein 5,6,7-trimethyl ether","Baicalein 5,
6,7trimethyl ether","5,6,7-trimethoxy-2-phenylchromen-4-one","5,6,7trimethoxy2phenylchromen4one","Baicalein-5,6,7-trimethylether","Baicalein5,6,7trimethylether",5,6,7-trimethoxy-2-phenyl-chromen-4-,7t
rimethoxy2phenylchromen4,T7051,"5,6,7-TRIMETHOXYFLAVONE"}

> <pdid>
PD086879

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{442583}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 27 28  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -6.4996    5.2432    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -9.0998    3.7409    0.0000 C   0  0
   -9.1025    5.2409    0.0000 O   0  0
  -10.3978    2.9890    0.0000 O   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -9.0975    0.7431    0.0000 O   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -6.4994   -0.7568    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0031    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 15 19  1  0
 19 20  1  0
 19 21  2  0
 21 11  1  0
 21 22  1  0
  7 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  2  0
 26  3  1  0
 26 27  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24544

> <plate>
PLATE 014

> <well>
F7

> <supplier_cmpd_name>
Diffractaic Acid

> <ctcr_id>
5897

> <supplier_cmpd_id>
T4114

> <smiles>
COc1cc(C)c(C(=O)Oc2cc(C)c(C(O)=O)c(O)c2C)c(OC)c1C

> <pd_targets>
{KMT2A,MEN1,GFER,CYP3A4,MAPT,RORC,NPSR1,FTL,HPGD,POLB}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other cytosolic protein","Transcription factor","Membrane receptor","Unclassified protein",Protease,Reader,"Cytochrome P450","Nuclear receptor","Family A G protein-coup
led receptor","Cysteine protease",Bromodomain,"Cytochrome P450 family 3","Nuclear hormone receptor subfamily 1","Peptide receptor (family A GPCR)","Cysteine protease CA clan","Cytochrome P450 family 3
A","Nuclear hormone receptor subfamily 1 group F","Short peptide receptor (family A GPCR)","Cysteine protease C1A family","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group F member 3",
"Neuropeptide receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Nuclear hormone receptors","G protein-coupled receptors","Eicosanoid turnover","CYP3 family","1F. Retinoic acid-related orphans","Neuropeptide S receptor","Prosta
glandin synthases"}

> <pathway_reactome>
{"Protein localization",Metabolism,"Neuronal System","Gene expression (Transcription)",Disease,"Vesicle-mediated transport","DNA Repair","Mitochondrial protein import","Metabolism of lipids","Transmis
sion across Chemical Synapses","RNA Polymerase II Transcription","Infectious disease","Membrane Trafficking","Base Excision Repair","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotr
ansmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway","Leishmania infection","trans-Golgi Network Vesicle Budding","Resolution of Abasic Sites (AP sites)","Biosynth
esis of DHA-derived SPMs","Activation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX3","Leishmania parasite growth and survival","Golgi Associated Vesicle Biogenesis","
Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Biosynthesis of maresins","Post NMDA receptor activation events","RUNX3 Regulates Immune Response and Cell Migration","An
ti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of D-series resolvins","PCNA-Dependent Long Patch Base Excision Repair","Biosynthesis of maresin-like SPMs","Activation 
of AMPK downstream of NMDARs","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Diffractaic acid","Diffractic acid",436-32-8,436328,"Dirbizomic acid","Dirhizomic acid","DIFFRACTOIC ACID","DIFFRACTANIC ACID","Difractaic acid","4-(2,4-dimethoxy-3,6-dimethylbenzoyl)oxy-2-hydroxy-3
,6-dimethylbenzoic acid","4(2,4dimethoxy3,6dimethylbenzoyl)oxy2hydroxy3,6dimethylbenzoic acid",NSC5901,NSC685595,N,T4114,1504118,"Diffractaic Acid","DIFFRACTAIC ACID"}

> <pdid>
PD001276

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{94870}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 12 12  0  0  1  0            999 V2000
    3.8926   -3.7566    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0  2  0  0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 12  5  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24545

> <plate>
PLATE 014

> <well>
F8

> <supplier_cmpd_name>
Norepinephrine

> <ctcr_id>
393

> <supplier_cmpd_id>
T7044

> <smiles>
NC[C@H](O)c1ccc(O)c(O)c1

> <pd_targets>
{ADRA1D,ADRA2A,ADRA2B,ADRB1,ADRB2,ADRB3,NFKB1,RECQL,ADRA1B,ADRA1A,ADRA2C,MAPT,ALD,TDP1,TGR,L3MBTL1,HPGD,LMNA,FFP,KMT2A,MEN1,BLM,APEX1,HSD17B10,PMP22,THPO,HIF1A,MAPK1,CHRM1,TSHR,KDM4E,DRD2,PAH,SLC18A2,
SLC18A1,DRD5,POLB}

> <pathway_gtopdb>
{"Membrane receptor","Other cytosolic protein",Enzyme,"Epigenetic regulator","Other nuclear protein","Unclassified protein","Transcription factor",Transporter,"Family A G protein-coupled receptor",Hyd
rolase,Reader,Transferase,Oxidoreductase,Kinase,Eraser,"Electrochemical transporter","Small molecule receptor (family A GPCR)","Methyl-lysine/arginine binding protein",Bromodomain,"Protein Kinase","Pe
ptide receptor (family A GPCR)","Lysine demethylase","SLC superfamily of solute carriers","Monoamine receptor","MBT domain","CMGC protein kinase group","Glycohormone receptor","Jumonji domain-containi
ng","SLC18 family of vesicular amine transporters","Adrenergic receptor","CMGC protein kinase MAPK family","Acetylcholine receptor","Dopamine receptor","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"G protein-coupled receptors","Eicosanoid turnover","Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","Amino acid hydroxylases","SLC superfamily of solute carriers",
Adrenoceptors,"Prostaglandin synthases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Acetylcholine receptors (muscarinic)","Glycoprotein hormone receptors","1.14.11.- Histone demethylases","Dopami
ne receptors","SLC18 family of vesicular amine transporters","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Immune System","Neuronal System","DNA Repair","Gene expression (Transcription)",Metabolism,"Cell Cycle","Developmental Biology",Hemostasis,"Cellular responses to extern
al stimuli","Transport of small molecules","Signaling by GPCR","Infectious disease","Cytokine Signaling in Immune system","Transmission across Chemical Synapses","DNA Double-Strand Break Repair","RNA 
Polymerase II Transcription","Metabolism of lipids",Mitotic,"Base Excision Repair","Metabolism of amino acids and derivatives","Nervous system development","Platelet activation","signaling and aggrega
tion","Cellular responses to stress","Innate Immune System","SLC-mediated transmembrane transport","GPCR ligand binding","Leishmania infection","Signaling by Interleukins","Neurotransmitter receptors 
and postsynaptic signal transmission","Nonhomologous End-Joining (NHEJ)","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","Homology Directed Repair
","Resolution of Abasic Sites (AP sites)","Branched-chain amino acid catabolism","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Platelet Aggregation (Plug Formation)","Cellular resp
onse to hypoxia","Toll-like Receptor Cascades","Phenylalanine and tyrosine metabolism","Neurotransmitter release cycle","Transport of bile salts and organic acids","metal ions and amine compounds","Cl
ass A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","Interleukin-1 family signaling","Activation of NMDA receptors and postsynaptic events","Transcriptional Regulation by TP5
3","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Resolution of AP sites via the multiple-nucleotide
 patch replacement pathway","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Toll Like Receptor 5 (TLR5) Cascade","Phenylalanine metabolism","Dopamine Neurotransmitter Relea
se Cycle","Na+/Cl- dependent neurotransmitter transporters","Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Interleukin-1 signaling","Post NMDA r
eceptor activation events","Regulation of TP53 Activity","Biosynthesis of D-series resolvins","Mitotic Anaphase","HDR through Homologous Recombination (HRR)","PCNA-Dependent Long Patch Base Excision R
epair","MyD88 cascade initiated on plasma membrane",Adrenoceptors,"ADORA2B mediated anti-inflammatory cytokines production","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Activation of AMPK downstream 
of NMDARs","Regulation of TP53 Activity through Methylation","Nuclear Envelope (NE) Reassembly","Homologous DNA Pairing and Strand Exchange","MAP kinase activation","Muscarinic acetylcholine receptors
","Dopamine receptors","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/M
APK targets","ERKs are inactivated"}

> <broad_targets>
{ADRA1A,ADRA1B,ADRA1D,ADRA2A,ADRA2B,ADRA2C,ADRB1,ADRB2,ADRB3,PAH,SLC18A1,SLC18A2}

> <broad_moa>
{"adrenergic receptor agonist"}

> <synonyms>
{norepinephrine,noradrenaline,L-Noradrenaline,LNoradrenaline,51-41-2,51412,Arterenol,Levarterenol,(-)-Norepinephrine,()Norepinephrine,Levophed,L-Norepinephrine,LNorepinephrine,(R)-Noradrenaline,(R)Nor
adrenaline,(R)-Norepinephrine,(R)Norepinephrine,L-arterenol,Larterenol,(-)-Arterenol,()Arterenol,Levonor,(-)-NORADRENALINE,()NORADRENALINE,Levonorepinephrine,4-((1R)-2-,4((1R)2,T7044,1500436,Norepinep
hrine,NOREPINEPHRINE}

> <pdid>
PD010223

> <targets>
{}

> <classes>
{"adrenergic agonist",antihypotensive}

> <pubchem_cids>
{439260}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 72 81  0  0  1  0            999 V2000
    7.7751  -12.0118    0.0000 C   0  0  1  0  0  0
    6.4735  -12.7574    0.0000 C   0  0  1  0  0  0
    6.4683  -14.2574    0.0000 C   0  0  1  0  0  0
    7.7647  -15.0119    0.0000 C   0  0  2  0  0  0
    9.0664  -14.2664    0.0000 C   0  0  1  0  0  0
    9.0715  -12.7664    0.0000 O   0  0
   10.3628  -15.0208    0.0000 C   0  0
    7.7596  -16.5119    0.0000 O   0  0
    5.1667  -15.0029    0.0000 O   0  0
    5.6092  -12.2544    0.0000 O   0  0
    7.7773  -10.5110    0.0000 O   0  0
    6.4790   -9.7579    0.0000 C   0  0  1  0  0  0
    6.4790   -8.2579    0.0000 C   0  0  1  0  0  0
    5.1800   -7.5079    0.0000 O   0  0
    3.8809   -8.2579    0.0000 C   0  0  2  0  0  0
    3.8810   -9.7579    0.0000 C   0  0  1  0  0  0
    5.1800  -10.5079    0.0000 C   0  0  2  0  0  0
    5.1800  -11.5079    0.0000 O   0  0
    2.5820  -10.5079    0.0000 O   0  0
    2.5826   -7.5048    0.0000 O   0  0
    2.5847   -6.0040    0.0000 C   0  0  2  0  0  0
    1.2883   -5.2495    0.0000 C   0  0  2  0  0  0
    1.2935   -3.7495    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    3.8915   -3.7585    0.0000 C   0  0  1  0  0  0
    3.8864   -5.2585    0.0000 C   0  0  1  0  0  0
    5.1828   -6.0130    0.0000 O   0  0
    5.1924   -3.0099    0.0000 O   0  0
    5.1955   -1.5091    0.0000 C   0  0  1  0  0  0
    6.4945   -0.7590    0.0000 C   0  0  1  0  0  0
    6.4946    0.7410    0.0000 C   0  0  1  0  0  0
    5.1955    1.4910    0.0000 C   0  0  2  0  0  0
    3.8965    0.7410    0.0000 C   0  0  1  0  0  0
    3.8964   -0.7590    0.0000 O   0  0
    2.5975    1.4911    0.0000 C   0  0
    5.1956    2.9910    0.0000 O   0  0
    7.7936    1.4909    0.0000 O   0  0
    7.7936   -1.5090    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0  1  0  0  0
   -3.8971    3.7500    0.0000 C   0  0  2  0  0  0
   -4.2297    5.2071    0.0000 C   0  0
   -5.7225    5.3543    0.0000 C   0  0  2  0  0  0
   -6.8590    6.3186    0.0000 O   0  0
   -8.1456    5.5474    0.0000 C   0  0  1  0  0  0
   -7.8098    4.0855    0.0000 C   0  0  2  0  0  0
   -6.3238    3.9801    0.0000 C   0  0  2  0  0  0
   -5.1962    3.0000    0.0000 C   0  0  1  0  0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    0.0000    0.0000 C   0  0
   -6.1061    2.5853    0.0000 C   0  0
   -6.7069    3.0564    0.0000 O   0  0
   -8.7851    2.9459    0.0000 C   0  0
   -9.1653    6.7094    0.0000 C   0  0
  -10.6491    6.4893    0.0000 C   0  0
  -11.2003    5.0943    0.0000 C   0  0  2  0  0  0
  -10.2678    3.9193    0.0000 C   0  0
   -8.7841    4.1395    0.0000 O   0  0
  -12.6841    4.8742    0.0000 C   0  0
   -0.0125   -5.9981    0.0000 C   0  0
   -0.0156   -7.4981    0.0000 O   0  0
    7.7781   -7.5079    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  1
  4  8  1  6
  3  9  1  1
  2 10  1  1
  1 11  1  6
 12 11  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 17 18  1  1
 16 19  1  1
 15 20  1  6
 21 20  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 26 27  1  1
 25 28  1  6
 29 28  1  6
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 29  1  0
 33 35  1  1
 32 36  1  6
 31 37  1  1
 30 38  1  1
 24 39  1  1
 40 39  1  1
 40 41  1  0
 41 42  1  0
 42 43  2  3
 43 44  1  0
 45 44  1  6
 45 46  1  0
 46 47  1  1
 48 47  1  1
 48 49  1  0
 50 49  1  6
 50 51  1  0
 51 52  1  0
 52 48  1  0
 52 53  1  0
 53 46  1  0
 53 54  1  0
 54 55  1  0
 56 55  1  1
 56 45  1  0
 56 57  1  0
 57 42  1  0
 57 58  1  0
 58 59  1  0
 59 40  1  0
 57 60  1  1
 53 61  1  1
 52 62  1  6
 51 63  1  6
 50 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 50  1  0
 66 69  1  6
 22 70  1  1
 70 71  1  0
 13 72  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24546

> <plate>
PLATE 014

> <well>
F9

> <supplier_cmpd_name>
Chonglou Saponin VII

> <ctcr_id>
13783

> <supplier_cmpd_id>
T4085

> <smiles>
[C@@H]1([C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O[C@H]1[C@@H](O[C@H]([C@@H]([C@@H]1O)O)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O[C@@H]1CC2=CC[C@H]3[C@@H]4C[C@@H]
5O[C@@]6([C@H]([C@@]5([C@]4(CC[C@@H]3[C@]2(CC1)C)C)O)C)CC[C@H](CO6)C)CO)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Chonglou Saponin VII",68124-04-9,68124049,"Pennogenin tetraglycoside","Paris saponin VII",Dioscinin,Polyphyllin-VII,PolyphyllinVII,HY-N3584,HYN3584,s9156,AKOS032946455,CCG-270613,CCG270613,BS-14117,
BS14117,CS-0023885,CS0023885,W2311,T4085}

> <pdid>
PD088121

> <targets>
{Others,Akt,Apoptosis,Autophagy,Bcl-2 Family,Caspase,p38 MAPK,PARP,P-glycoprotein}

> <classes>
{Others,Apoptosis,Autophagy,Cell Cycle/DNA Damage,Epigenetics,MAPK/ERK Pathway,Membrane Transporter/Ion Channel,PI3K/Akt/mTOR}

> <pubchem_cids>
{176233}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  8  7  0  0  1  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0  2  0  0  0
    3.9000    2.2500    0.0000 N   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.4992    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  1  0
  6  8  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24547

> <plate>
PLATE 014

> <well>
F10

> <supplier_cmpd_name>
L-Norvaline

> <ctcr_id>
13784

> <supplier_cmpd_id>
T4788

> <smiles>
CCC[C@H](N)C(O)=O

> <pd_targets>
{LMNA,SMN1,PMP22,KDM4E,MAPT,BLM,ALDH1A1}

> <pathway_gtopdb>
{"Other nuclear protein","Epigenetic regulator","Unclassified protein","Other cytosolic protein",Enzyme,Reader,Eraser,Oxidoreductase,"Methyl-lysine/arginine binding protein","Lysine demethylase","Tudo
r domain","Jumonji domain-containing"}

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

> <pathway_reactome>
{"Cell Cycle","Metabolism of RNA","Developmental Biology","Neuronal System","DNA Repair",Metabolism,Mitotic,"Metabolism of non-coding RNA","Nervous system development","Transmission across Chemical Sy
napses","DNA Double-Strand Break Repair","Biological oxidations","M Phase","snRNP Assembly","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Neurotransmitter receptors and postsynapti
c signal transmission","Homology Directed Repair","Phase I - Functionalization of compounds","Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic events","HDR through Homolo
gous Recombination (HRR) or Single Strand Annealing (SSA)","Ethanol oxidation","Mitotic Anaphase","Post NMDA receptor activation events","HDR through Homologous Recombination (HRR)","Nuclear Envelope 
(NE) Reassembly","Activation of AMPK downstream of NMDARs","Homologous DNA Pairing and Strand Exchange","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing a
nd strand exchange"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{NORVALIN,L-norvaline,Lnorvaline,6600-40-4,6600404,"(S)-2-Aminopentanoic acid","(S)2Aminopentanoic acid",norvaline,h-nva-oh,hnvaoh,"(2S)-2-aminopentanoic acid","(2S)2aminopentanoic acid","L-2-aminopen
tanoic acid","L2aminopentanoic acid","L-2-Aminovaleric acid","L2Aminovaleric acid","(S)-2-Aminovaleric acid","(S)2Aminovaleric acid",UNII-A70UKS48FE,UNIIA70UKS48FE,"2-Aminovaleric acid","2Aminovaleric
 acid","Norvaline, L-","Norvaline, L",l-(+)-norvaline,l(+)norvaline,T4788,L-Norvaline}

> <pdid>
PD006845

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{65098}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 39 43  0  0  1  0            999 V2000
    6.4924   -3.7566    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0007    0.0000 C   0  0  2  0  0  0
   -1.2979    3.7488    0.0000 O   0  0
   -1.2955    5.2488    0.0000 C   0  0  2  0  0  0
    0.0070    5.9945    0.0000 C   0  0
    1.3045    5.2402    0.0000 O   0  0
    2.6069    5.9859    0.0000 C   0  0  2  0  0  0
    2.7472    7.4665    0.0000 O   0  0
    4.2149    7.7761    0.0000 C   0  0
    4.9628    6.4758    0.0000 C   0  0  2  0  0  0
    5.5489    5.0951    0.0000 O   0  0
    5.8197    7.6917    0.0000 C   0  0
    5.2123    9.0632    0.0000 O   0  0
    3.9573    5.3627    0.0000 C   0  0  1  0  0  0
    4.2582    3.8932    0.0000 O   0  0
   -2.5933    6.0009    0.0000 C   0  0  1  0  0  0
   -2.5910    7.5009    0.0000 O   0  0
   -3.8936    5.2529    0.0000 C   0  0  2  0  0  0
   -5.1914    6.0050    0.0000 O   0  0
   -3.8959    3.7529    0.0000 C   0  0  1  0  0  0
   -5.1962    3.0050    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 11  1  0
 18 17  1  1
 18 19  1  0
 19 20  1  0
 20 21  1  1
 21 22  1  0
 23 22  1  6
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  1
 26 28  1  0
 28 29  1  0
 26 30  1  0
 30 23  1  0
 30 31  1  1
 20 32  1  0
 32 33  1  6
 32 34  1  0
 34 35  1  1
 34 36  1  0
 36 18  1  0
 36 37  1  6
 12 38  1  0
 38  8  1  0
 38 39  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24549

> <plate>
PLATE 014

> <well>
G2

> <supplier_cmpd_name>
Mirificin

> <ctcr_id>
13119

> <supplier_cmpd_id>
T4587

> <smiles>
Oc1ccc(cc1)C5=COc2c(ccc(O)c2[C@@H]4O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]4O)C5=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Mirificin,"Puerarin apioside",103654-50-8,103654508,SCHEMBL4450630,CHEBI:85168,HY-N2134,HYN2134,LMPK12050008,MFCD29048571,ZINC59727956,AKOS032946003,CS-0018685,CS0018685,Q27158378,T4587}

> <pdid>
PD099108

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{21676217}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 53 57  0  0  1  0            999 V2000
    9.0989   -3.7395    0.0000 O   0  0
    7.7998   -2.9895    0.0000 C   0  0
    6.5003   -3.7403    0.0000 O   0  0
    6.4998   -5.2403    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0  1  0  0  0
    9.0990   -0.7364    0.0000 C   0  0
   10.4003   -1.4841    0.0000 C   0  0
   11.6994   -0.7342    0.0000 C   0  0
   12.9984   -1.4841    0.0000 C   0  0
   12.9985   -2.9841    0.0000 C   0  0
   14.2975   -3.7341    0.0000 O   0  0
   11.6994   -3.7342    0.0000 C   0  0
   11.6995   -5.2342    0.0000 O   0  0
   10.4004   -2.9842    0.0000 C   0  0
    6.4990   -0.7409    0.0000 O   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 O   0  0
   -1.8032   -3.1233    0.0000 C   0  0  1  0  0  0
   -0.3114   -2.9665    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.6890   -4.0818    0.0000 C   0  0
    2.1567   -3.7722    0.0000 O   0  0
    0.2235   -5.5086    0.0000 O   0  0
    1.2256   -6.6258    0.0000 C   0  0  2  0  0  0
    0.7601   -8.0526    0.0000 C   0  0
    1.7622   -9.1698    0.0000 C   0  0
    1.2990  -10.5965    0.0000 C   0  0
    2.3029  -11.7111    0.0000 C   0  0
    3.7701  -11.3990    0.0000 C   0  0
    4.7739  -12.5135    0.0000 O   0  0
    4.2334   -9.9723    0.0000 C   0  0
    5.7005   -9.6602    0.0000 O   0  0
    3.2295   -8.8577    0.0000 C   0  0
    2.6948   -6.3191    0.0000 C   0  0
    3.6951   -7.4368    0.0000 O   0  0
    3.1630   -4.8940    0.0000 O   0  0
   -2.5536   -4.4230    0.0000 C   0  0
   -1.9048   -5.7699    0.0000 C   0  0
   -2.7504   -7.0088    0.0000 C   0  0
   -4.2462   -6.8960    0.0000 C   0  0
   -5.0918   -8.1349    0.0000 O   0  0
   -4.8963   -5.5442    0.0000 C   0  0
   -6.3920   -5.4313    0.0000 O   0  0
   -4.0507   -4.3053    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 14  7  1  0
  5 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 20  1  0
 29 25  2  0
 28 30  1  6
 30 31  2  0
 30 32  1  0
 33 32  1  1
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  2  0
 42 35  1  0
 33 43  1  0
 43 44  2  0
 43 45  1  0
 27 46  1  1
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51 53  2  0
 53 46  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24550

> <plate>
PLATE 014

> <well>
G3

> <supplier_cmpd_name>
9'''-MethyllithosperMate B

> <ctcr_id>
13785

> <supplier_cmpd_id>
T4589

> <smiles>
O=C(OC)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c2ccc(O)c3O[C@@H]([C@H](c23)C(=O)O[C@H](Cc4ccc(O)c(O)c4)C(=O)O)c5ccc(O)c(O)c5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{'''METHYLLITHOSPERMATE,"9'''-Methyl salvianolate B","9'''Methyl salvianolate B",HY-N5041,HYN5041,CS-0032162,CS0032162,T4589,"9'''-MethyllithosperMate B"}

> <pdid>
PD125467

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{46917416}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 14 15  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -5.1953    1.5031    0.0000 C   0  0
   -5.1932    3.0031    0.0000 O   0  0
   -6.4957    0.7553    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11  4  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24551

> <plate>
PLATE 014

> <well>
G4

> <supplier_cmpd_name>
Kynurenic acid

> <ctcr_id>
11990

> <supplier_cmpd_id>
T6869

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

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

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

> <broad_moa>
{"glutamate receptor antagonist"}

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

> <pdid>

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

> <classes>
{Others}

> <pubchem_cids>
{3845}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 22 23  0  0  0  0            999 V2000
   -2.0020   -3.6402    0.0000 C   0  0
   -2.7500   -2.3400    0.0000 C   0  0
   -2.0000   -1.0500    0.0000 C   0  0
   -0.4800   -1.0500    0.0000 C   0  0
    0.2300    0.2600    0.0000 C   0  0
   -0.4800    1.5500    0.0000 C   0  0
    0.0700    3.0700    0.0000 C   0  0
   -1.1200    3.8700    0.0000 C   0  0
   -2.8300    3.1600    0.0000 C   0  0
   -4.2400    3.7700    0.0000 C   0  0
   -5.4800    3.1600    0.0000 C   0  0
   -5.7200    1.6100    0.0000 C   0  0
   -3.6300    1.6100    0.0000 O   0  0
   -4.7500    0.2600    0.0000 C   0  0
   -5.3000   -1.2800    0.0000 C   0  0
   -4.2400   -2.3400    0.0000 C   0  0
   -3.2647    0.4693    0.0000 O   0  0
   -4.2611    1.9588    0.0000 C   0  0
   -2.5758    4.6361    0.0000 C   0  0
   -1.1671    5.1515    0.0000 C   0  0
   -3.7262    5.5987    0.0000 C   0  0
   -1.9754    1.4332    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16  2  1  0
 14 17  1  0
 12 18  1  0
  9 19  1  0
 19 20  1  0
 19 21  1  0
  6 22  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24552

> <plate>
PLATE 014

> <well>
G5

> <supplier_cmpd_name>
Incensole

> <ctcr_id>
13199

> <supplier_cmpd_id>
TWS1563

> <smiles>
CC1=CCCC(=CCC2(CCC(O2)(C(CC1)O)C)C(C)C)C

> <pd_targets>
{STAT3}

> <pathway_gtopdb>
{"Unclassified protein","Transcription factor"}

> <pathway_chembl>
{"Other protein targets","Transcription factors","STAT transcription factors"}

> <pathway_reactome>
{Disease,"Diseases of signal transduction by growth factor receptors and second messengers","Signaling by FGFR in disease","Signaling by FGFR1 in disease","FGFR1 mutant receptor activation","Signaling
 by cytosolic FGFR1 fusion mutants"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Incensol,22419-74-5,22419745,FT-0775546,FT0775546,TWS1563,Incensole}

> <pdid>
PD008383

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{73228441}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 33 37  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -7.7942   -1.5000    0.0000 C   0  0
   -7.7942   -3.0000    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 C   0  0
   -6.4952   -5.2500    0.0000 C   0  0
   -7.7942   -6.0000    0.0000 C   0  0
   -9.0932   -5.2501    0.0000 C   0  0
  -10.3923   -6.0001    0.0000 O   0  0
   -9.0933   -3.7501    0.0000 C   0  0
   -9.0579   -2.2505    0.0000 C   0  0
  -10.3743   -4.5304    0.0000 C   0  0
   -5.1961   -4.5000    0.0000 C   0  0
   -5.1962   -0.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -4.7631   -0.2500    0.0000 C   0  0
   -1.2990    2.2508    0.0000 C   0  0
   -0.0005    3.0016    0.0000 O   0  0
   -2.5983    3.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 16  1  0
 22 23  1  0
 22 24  1  0
 17 25  1  0
 13 26  1  0
  9 27  1  0
 27  5  1  0
 27 28  1  0
 28  2  1  0
 28 29  1  0
  8 30  1  0
  5 31  1  0
 31 32  2  0
 31 33  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24553

> <plate>
PLATE 014

> <well>
G6

> <supplier_cmpd_name>
MRE-269

> <ctcr_id>
12536

> <supplier_cmpd_id>
T3S2007

> <smiles>
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C2C1C)C)C(=O)O

> <pd_targets>
{PYGM,PROTEASE}

> <pathway_gtopdb>
{Enzyme,Transferase,Protease,"Cysteine protease","Cysteine protease PAC clan","Cysteine protease C3A subfamily"}

> <pathway_chembl>
{}

> <pathway_reactome>
{Metabolism,"Metabolism of carbohydrates","Glycogen metabolism","Glycogen breakdown (glycogenolysis)"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RE26,"Ursonic acid",6246-46-4,6246464,"3-Oxo-12-ursen-28-oic acid","3Oxo12ursen28oic acid","3-Oxours-12-en-28-oic acid","3Oxours12en28oic acid",SCHEMBL16175248,BCP15430,FT-0775765,FT0775765,"3-Oxours
-12-en-28-oic acid;3-Ketoursolic acid","3Oxours12en28oic acid;3Ketoursolic acid",T3323,T3S2007,"Ursonic Acid",MRE-269}

> <pdid>
PD056535

> <targets>
{"prostaglandin I2 receptor"}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{13893949}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.4133    1.7530    0.0000 O   0  0
    1.8032    3.1233    0.0000 C   0  0
    0.3114    2.9665    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8983    0.7459    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 O   0  0
    0.0000   -3.0000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18  3  1  0
 18 12  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24554

> <plate>
PLATE 014

> <well>
G7

> <supplier_cmpd_name>
ISOPIMPINELLIN

> <ctcr_id>
3538

> <supplier_cmpd_id>
T4593

> <smiles>
COc1c2occc2c(OC)c3C=CC(=O)Oc13

> <pd_targets>
{ALDH1A1,ALOX15,CYP3A4,KDM4E,POLB,HPGD,CYP1B1,CYP1A1,CYP1A2}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase,"Cytochrome P450","Cytochrome P450 family 3","Cytochrome P450 family 3A","Cytochrome P450 3A4","Epigenetic regulator",Eraser,"Lysine demethylase","Cytochrome P450 family 1","Jum
onji domain-containing","Cytochrome P450 family 1B","Cytochrome P450 family 1A","Cytochrome P450 1B1","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover","Cytochrome P450",Lipoxygenases,"CYP3 family","Chromatin modifying enzymes","1.14.11.- Histone demethylases","Prostaglandin synthases","CYP1 family"}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Metabolism of lipids","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Ethanol oxidation","Biosynthesis of D
PA-derived SPMs","Biosynthesis of DHA-derived SPMs","Biosynthesis of DPAn-3 SPMs","Biosynthesis of maresins","Biosynthesis of DPAn-3-derived protectins and resolvins","Biosynthesis of maresin-like SPM
s","DNA Repair","Base Excision Repair","Resolution of Abasic Sites (AP sites)","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Cytochrome P450 - arranged by substrate t
ype","PCNA-Dependent Long Patch Base Excision Repair","Biosynthesis of D-series resolvins","Endogenous sterols",Xenobiotics,"Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Isopimpinellin,482-27-9,482279,"5,8-Dimethoxypsoralen","5,8Dimethoxypsoralen","5,8-Dimethoxypsoralene","5,8Dimethoxypsoralene","4,9-dimethoxyfuro(3,2-g)chromen-7-one","4,9dimethoxyfuro(3,2g)chromen7o
ne","4,9-Dimethoxy-furo(3,2-g)chromen-7-one","4,9Dimethoxyfuro(3,2g)chromen7one","4,9-Dimethoxy-7H-furo(3,2-g)chromen-7-one","4,9Dimethoxy7Hfuro(3,2g)chromen7one",7H-Furo(3,7HFuro(3,2-g)(1)benzopyran-
7-one,2g)(1)benzopyran7one,4,9-di,9di,T4593,300012,ISOPIMPINELLIN}

> <pdid>
PD002053

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

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

> <pubchem_cids>
{68079}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 17 18  0  0  1  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -5.2003   -1.4932    0.0000 C   0  0
   -6.4994   -0.7433    0.0000 C   0  0
   -7.7985   -1.4932    0.0000 C   0  0
   -7.7985   -2.9932    0.0000 C   0  0
   -6.4995   -3.7433    0.0000 C   0  0
   -5.2004   -2.9933    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9  3  1  0
  8 10  1  6
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24555

> <plate>
PLATE 014

> <well>
G8

> <supplier_cmpd_name>
L-KAWAIN

> <ctcr_id>
11378

> <supplier_cmpd_id>
T4590

> <smiles>
COC1=CC(=O)O[C@H](C1)\C=C\c1ccccc1

> <pd_targets>
{MAPT,AMPC,ALDH1A1}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein",Protease,"Cysteine protease","Cysteine protease CA clan","Cysteine protease C1A family",Hydrolase,Oxidoreductase}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Neuronal System","Transmission across Chemical Synapses","Neurotransmitter receptors and postsynaptic signal transmission","Activation of NMDA receptors and postsynaptic events","Post NMDA receptor 
activation events","Activation of AMPK downstream of NMDARs",Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Ethanol oxidation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{KAWAI,(R)-(+)-Kavain,(R)(+)Kavain,Kawain,kavain,Gonosan,500-64-1,500641,L-KAWAIN,LKAWAIN,(+)-Kavain,(+)Kavain,"Kavain, dl-","Kavain, dl",Kawaih,UNII-W1ES06373M,UNIIW1ES06373M,"NSC 112162",CHEBI:6117,
W1ES06373M,"(R)-5,6-Dihydro-4-methoxy-6-styryl-2H-pyran-2-one","(R)5,6Dihydro4methoxy6styryl2Hpyran2one","2H-Pyran-2-one, 5,6-dihydro-4-methoxy-6-styryl-, (+)-","2HPyran2one, 5,6dihydro4methoxy6styryl
, (+)",T4590}

> <pdid>
PD000206

> <targets>
{Monoamine transporter,GABA Receptor}

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

> <pubchem_cids>
{5281565}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2121    3.8625    0.0000 C   0  0
    0.7463    5.2884    0.0000 C   0  0
    1.6261    6.5033    0.0000 O   0  0
   -0.7537    5.2860    0.0000 C   0  0
   -1.6387    6.4949    0.0000 C   0  0
   -3.1300    6.3335    0.0000 O   0  0
   -1.2149    3.8587    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12  5  1  0
  4 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16  2  1  0
 16 17  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24556

> <plate>
PLATE 014

> <well>
G9

> <supplier_cmpd_name>
Thymidine

> <ctcr_id>
4651

> <supplier_cmpd_id>
TWP2911

> <smiles>
CC1=CN(C2CC(O)C(CO)O2)C(=O)NC1=O

> <pd_targets>
{HBCAG,P,TK1,TMK,UL23}

> <pathway_gtopdb>
{"Structural protein",Enzyme,Transferase}

> <pathway_chembl>
{}

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

> <broad_targets>
{}

> <broad_moa>
{"DNA polymerase inhibitor"}

> <synonyms>
{L-Thymidine,LThymidine,"1-(2-deoxypentofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione","1(2deoxypentofuranosyl)5methylpyrimidine2,4(1H,3H)dione",3424-98-4,3424984,"1-(4-hydroxy-5-(hydroxymethyl)oxola
n-2-yl)-5-methylpyrimidine-2,4-dione","1(4hydroxy5(hydroxymethyl)oxolan2yl)5methylpyrimidine2,4dione",NSC21548,".beta.-D-Ribofuranoside, thymine-1 2-deoxy-",".beta.DRibofuranoside, thymine1 2deoxy",16
053-52-4,16053524,Thymidine,Methyl-d,Methyld,T1513,TWP2911,S1651,"NSC 21548",Telbivudine,DT}

> <pdid>
PD006189

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{1134}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 27 28  0  0  0  0            999 V2000
    9.0983   -0.7368    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    7.8029   -2.9887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    6.4950    0.7599    0.0000 C   0  0
    7.7922    1.5130    0.0000 O   0  0
    5.1937    1.5076    0.0000 O   0  0
    5.1896    3.0084    0.0000 C   0  0
    6.4891    3.7593    0.0000 C   0  0
    7.7896    3.0101    0.0000 C   0  0
    9.0891    3.7609    0.0000 C   0  0
    9.0896    5.2609    0.0000 C   0  0
   10.3882    3.0109    0.0000 C   0  0
    3.8883    3.7562    0.0000 C   0  0
    2.5924    3.0008    0.0000 C   0  0
    1.2903    3.7455    0.0000 C   0  0
   -0.0057    2.9901    0.0000 O   0  0
    1.2841    5.2455    0.0000 C   0  0
   -0.0180    5.9901    0.0000 C   0  0
   -1.3140    5.2348    0.0000 O   0  0
   -0.0242    7.4901    0.0000 C   0  0
    1.2717    8.2454    0.0000 C   0  0
    2.5738    7.5008    0.0000 C   0  0
    3.8698    8.2561    0.0000 O   0  0
    2.5800    6.0008    0.0000 C   0  0
    3.8821    5.2562    0.0000 C   0  0
    5.1781    6.0115    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
  8 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 18  1  0
 25 26  1  0
 26 14  1  0
 26 27  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24557

> <plate>
PLATE 014

> <well>
G10

> <supplier_cmpd_name>
beta, beta-dimethylacrylshikonin

> <ctcr_id>
13215

> <supplier_cmpd_id>
T4586

> <smiles>
C\C(C)=C/C(=O)OC(C\C=C(/C)C)C2=CC(=O)c1c(O)ccc(O)c1C2=O

> <pd_targets>
{NA,TOP1}

> <pathway_gtopdb>
{Enzyme,Hydrolase,Isomerase}

> <pathway_chembl>
{Enzymes,"DNA topoisomerases"}

> <pathway_reactome>
{"Metabolism of proteins","Post-translational protein modification",SUMOylation,"SUMO E3 ligases SUMOylate target proteins","SUMOylation of DNA replication proteins"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ET,Dmask,"Arnebin 1",24502-79-2,24502792,NSC140377,5162-01-6,5162016,"(beta,beta-Dimethylacryl)shikonin","(beta,betaDimethylacryl)shikonin","Beta, beta-dimethylacrylshikonin","Beta, betadimethylacryl
shikonin",Arnebin,"Arnebin I","Alkanin b,b-dimethylacrylate","Alkanin b,bdimethylacrylate","Alkanin,.beta.-dimethylacrylate","Alkanin,.beta.dimethylacrylate",SCHEMBL4279672,CHEMBL2002642,DTXSID1094739
6,B}

> <pdid>
PD098837

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{32465}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 19 18  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6071    5.9984    0.0000 O   0  0
    1.2938    3.7562    0.0000 C   0  0
    1.2890    5.2570    0.0000 C   0  0
    2.5852    6.0119    0.0000 O   0  0
    6.3859    3.0058    0.0000 O   0  0
    6.3859    1.5058    0.0000 S   0  0
    5.0866    0.7562    0.0000 O   0  0
    7.6852    0.7562    0.0000 O   0  0
    6.3859    0.0058    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  6  7  1  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 15 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24558

> <plate>
PLATE 014

> <well>
G11

> <supplier_cmpd_name>
N,N-Bis(2-hydroxyethyl)-p-phenylenediami

> <ctcr_id>
13786

> <supplier_cmpd_id>
TWO2724

> <smiles>
C1=CC(=CC=C1N)N(CCO)CCO.OS(=O)(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{54381167,"2,2'-((4-Aminophenyl)azanediyl)diethanol sulfate","2,2'((4Aminophenyl)azanediyl)diethanol sulfate","N,N-Bis(2-hydroxyethyl)-p-phenylenediamine sulphate","N,NBis(2hydroxyethyl)pphenylenediam
ine sulphate","N,N-Bis(2-hydroxyethyl)-1,4-phenylenediamine sulfate","N,NBis(2hydroxyethyl)1,4phenylenediamine sulfate","N,N-Bis(2-hydroxyethyl)-p-phenylenediamine sulfate","N,NBis(2hydroxyethyl)pphen
ylenediamine sulfate",UNII-3X5A8DP6HC,UNII3X5A8DP6HC,(p-Ammonioph,(pAmmonioph,TWO2724,"N,N-Bis(2-hydroxyethyl)-p-phenylenediami"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{93296}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 31 34  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8994   -3.7478    0.0000 O   0  0
   -5.1981   -2.9955    0.0000 C   0  0  2  0  0  0
   -5.1929   -1.4954    0.0000 O   0  0
   -6.4894   -0.7410    0.0000 C   0  0  2  0  0  0
   -6.4811    0.7598    0.0000 C   0  0
   -5.1785    1.5035    0.0000 O   0  0
   -7.7910   -1.4865    0.0000 C   0  0  1  0  0  0
   -9.0875   -0.7320    0.0000 O   0  0
   -7.7962   -2.9865    0.0000 C   0  0  2  0  0  0
   -9.0978   -3.7320    0.0000 O   0  0
   -6.4997   -3.7410    0.0000 C   0  0  1  0  0  0
   -6.5050   -5.2410    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 O   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2991   -3.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
 10  9  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  1
 13 14  1  0
 12 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  1
 17 19  1  0
 19 10  1  0
 19 20  1  6
  8 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 25  6  1  0
 25  2  1  0
  4 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24559

> <plate>
PLATE 014

> <well>
H2

> <supplier_cmpd_name>
Oroxin A

> <ctcr_id>
12868

> <supplier_cmpd_id>
T5S0788

> <smiles>
O=C3C=C(Oc2cc(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(O)c(O)c23)c4ccccc4

> <pd_targets>
{ALDH1A1,KMT2A,MEN1,MAPT,ALD,HPGD,IMPA1,HSD17B10,KDM4E,FFP,TDP1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other cytosolic protein",Oxidoreductase,Reader,Hydrolase,Eraser,Transferase,Bromodomain,"Lysine demethylase","Jumonji domain-containing"}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover","Inositol phosphate turnover","Chromatin modifying enzymes","Prostaglandin synthases","Inositol monophosphatase","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{Metabolism,"Neuronal System","DNA Repair","Biological oxidations","Transmission across Chemical Synapses","Metabolism of lipids","Inositol phosphate metabolism","Metabolism of amino acids and derivat
ives","DNA Double-Strand Break Repair","Phase I - Functionalization of compounds","Neurotransmitter receptors and postsynaptic signal transmission","Biosynthesis of specialized proresolving mediators 
(SPMs)","Synthesis of IP2",IP,"and Ins in the cytosol","Branched-chain amino acid catabolism","Nonhomologous End-Joining (NHEJ)","Ethanol oxidation","Activation of NMDA receptors and postsynaptic even
ts","Biosynthesis of DHA-derived SPMs","Post NMDA receptor activation events","Biosynthesis of D-series resolvins","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Oroxin A",57396-78-8,57396788,baicalein-7-o-glucoside,baicalein7oglucoside,"baicalein 7-O-glucoside","baicalein 7Oglucoside","Biacalein 7-O-glucoside","Biacalein 7Oglucoside","Baicalein 7-O-glucopyr
anoside","Baicalein 7Oglucopyranoside",CHEMBL516858,SCHEMBL6238244,"baicalein 7-O-beta-D-glucoside","baicalein 7ObetaDglucoside",DTXSID70904521,HY-N2025,HYN2025,ZINC5223934,8196AH,MFCD22125001,T5S0788
}

> <pdid>
PD087921

> <targets>
{Others,Glucosidase,PPAR}

> <classes>
{Others,Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
{5320313}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8926   -3.7566    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
  9 11  1  0
 11 12  2  3
 12  5  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24560

> <plate>
PLATE 014

> <well>
H3

> <supplier_cmpd_name>
3,4-Dihydroxyphenylacetic acid

> <ctcr_id>
12194

> <supplier_cmpd_id>
T4907

> <smiles>
OC(=O)CC1=CC(O)=C(O)C=C1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"3,4Dihydroxyphenylacetic acid",102-32-9,102329,Dopac,"2-(3,4-DIHYDROXYPHENYL)ACETIC ACID","2(3,4DIHYDROXYPHENYL)ACETIC ACID","Homoprotocatechuic acid","Dopacetic acid","Benzeneacetic acid, 3,4-dihyd
roxy-","Benzeneacetic acid, 3,4dihydroxy","3,4-Dihydroxybenzeneacetic acid","3,4Dihydroxybenzeneacetic acid","Dihydroxyphenylacetic acid",(3,4-DIHYDROXYPHENYL)ACE,4DIHYDROXYPHENYL)ACE,T4907,"3,4-Dihyd
roxyphenylacetic acid"}

> <pdid>
PD002747

> <targets>
{"Human Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{547}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 14 15  0  0  1  0            999 V2000
   -7.1319   -2.6499    0.0000 C   0  0
   -8.3212   -3.5640    0.0000 O   0  0
   -7.3293   -1.1630    0.0000 C   0  0
   -5.7445   -3.2223    0.0000 O   0  0
   -4.5628   -2.3141    0.0000 C   0  0  1  0  0  0
   -3.2310   -1.9430    0.0000 C   0  0  1  0  0  0
   -1.8993   -2.3141    0.0000 C   0  0
   -1.2226   -1.1134    0.0000 C   0  0
   -2.4451   -0.7641    0.0000 C   0  0  1  0  0  0
   -3.8642   -1.1134    0.0000 C   0  0
   -3.2310    0.3930    0.0000 C   0  0
   -4.6861    0.7575    0.0000 C   0  0
   -2.2326    1.5124    0.0000 C   0  0
   -3.2310   -3.4430    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  9  8  1  1
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11  6  1  0
 11 12  1  0
 11 13  1  0
  6 14  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24561

> <plate>
PLATE 014

> <well>
H4

> <supplier_cmpd_name>
Bornyl acetate

> <ctcr_id>
12728

> <supplier_cmpd_id>
T1246

> <smiles>
C(=O)(C)O[C@H]1[C@]2(CC[C@@H](C1)C2(C)C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"(-)-Bornyl acetate","()Bornyl acetate","BORNYL ACETATE","(-)Bronyl acetate","()Bronyl acetate",5655-61-8,5655618,"L-bornyl acetate","Lbornyl acetate",UNII-24QAP1VCUX,UNII24QAP1VCUX,76-49-3,76493,"Bo
rneol, acetate","Bornyl acetic ether","2-Camphanol acetate","2Camphanol acetate",24QAP1VCUX,"Borneol, acetate, (1S,2R,4S)-(-)-","Borneol, acetate, (1S,2R,4S)()","2-Camphanyl acet","2Camphanyl acet",T1
246,"Bornyl acetate"}

> <pdid>
PD001120

> <targets>
{"IL receptor"}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{93009}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 21 24  0  0  1  0            999 V2000
    2.6640   -0.1280    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0  1  0  0  0
   -6.4952    3.7500    0.0000 O   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    2.2500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0
    3.8900   -1.4008    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  6
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15  5  1  0
 15  9  1  0
 15 16  1  1
  6 17  1  0
 17  2  1  0
 17 18  1  1
 18 19  1  0
 19 20  1  0
 20  2  1  0
 20 21  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24562

> <plate>
PLATE 014

> <well>
H5

> <supplier_cmpd_name>
Dehydroepiandrosterone

> <ctcr_id>
5622

> <supplier_cmpd_id>
T0856L

> <smiles>
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CCC2=O

> <pd_targets>
{G6PD,SHBG,KMT2A,MEN1,PMP22,SERPINA6,LMNA,CYP3A4,GPBAR1,ESR2,ESR1,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,GRIN1,GRIN2A,GRIN2B,GRIN2C
,GRIN2D,GRIN3A,GRIN3B,AR,PPARA,SIGMAR1,NR1I2,NR1I3}

> <pathway_gtopdb>
{Enzyme,"Secreted protein","Epigenetic regulator","Unclassified protein","Other nuclear protein","Membrane receptor","Transcription factor","Ion channel",Oxidoreductase,Reader,"Cytochrome P450","Famil
y A G protein-coupled receptor","Nuclear receptor","Ligand-gated ion channel",Bromodomain,"Cytochrome P450 family 3","Small molecule receptor (family A GPCR)","Nuclear hormone receptor subfamily 3","G
ABA-A receptor","Ionotropic glutamate receptor","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3A","Lipid-like ligand receptor (family A GPCR)","Nuclear hormone receptor subfamily 3 gr
oup A","NMDA receptor","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 1 group C","Nuclear hormone receptor subfamily 1 group I","Cytochrome P450 3A4","Steroid-like 
ligand receptor","Nuclear hormone receptor subfamily 3 group A member 2","Nuclear hormone receptor subfamily 3 group A member 1","Nuclear hormone receptor subfamily 3 group C member 4","Nuclear hormon
e receptor subfamily 1 group C member 1","Nuclear hormone receptor subfamily 1 group I member 2","Nuclear hormone receptor subfamily 1 group I member 3"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","Cytochrome P450","G protein-coupled receptors","Nuclear hormone receptors","Sigma receptors","CYP3 family","Bile acid receptor","Steroid hormone receptors",
"1C. Peroxisome proliferator-activated receptors","1I. Vitamin D receptor-like receptors","3A. Estrogen receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","Developmental Biology",Metabolism,"Cell Cycle",Disease,"Signal Transduction","Metabolism of proteins","RNA Polymerase II Transcription","Nervous system development"
,"Metabolism of lipids",Mitotic,"Infectious disease","Intracellular signaling by second messengers","Post-translational protein modification","Generic Transcription Pathway","EGR2 and SOX10-mediated i
nitiation of Schwann cell myelination","Metabolism of steroids","M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","Leishmania infection","PIP3 activates AKT signaling","SARS-CoV In
fections",SUMOylation,"Transcriptional Regulation by TP53","Metabolism of steroid hormones","Mitotic Metaphase and Anaphase","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival
","Negative regulation of the PI3K/AKT network","Transcriptional regulation by RUNX1","Transcriptional regulation by RUNX2","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Potential therape
utics for SARS","SUMO E3 ligases SUMOylate target proteins","Nuclear Receptor transcription pathway","TP53 Regulates Metabolic Genes","Glucocorticoid biosynthesis","Mitotic Anaphase","Biosynthesis of 
maresins","Anti-inflammatory response favouring Leishmania parasite infection",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","RUNX1 regulates estrogen receptor mediated transcription","RUNX2 regula
tes bone development","Activation of gene expression by SREBF (SREBP)","SUMOylation of intracellular receptors","Nuclear Envelope (NE) Reassembly","Biosynthesis of maresin-like SPMs","ADORA2B mediated
 anti-inflammatory cytokines production","RUNX2 regulates osteoblast differentiation","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ESR1,ESR2,G6PD,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,GRIN1,GRIN2A,GRIN2B,GRIN2C,GRIN2D,GRIN3A,GRIN3B,HSD17B1,NR1I2,NR1I3,PPARA,SI
GMAR1,SULT2A1,SULT2B1}

> <broad_moa>
{"protein synthesis stimulant"}

> <synonyms>
{Dehydroepiandrosterone,DHEA,PRASTERONE,53-43-0,53430,Dehydroisoandrosterone,Androstenolone,trans-Dehydroandrosterone,transDehydroandrosterone,Psicosterone,Diandron,Diandrone,3beta-hydroxyandrost-5-en
-17-one,3betahydroxyandrost5en17one,17-Hormoforin,17Hormoforin,Prestara,17-Chetovis,17Chetovis,Andrestenol,5-Dehydro,5Dehydro,T0856L,SAM001246922,CPD000059075}

> <pdid>
PD000630

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5881}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8994    0.7522    0.0000 N   0  0
   -5.1981    1.5045    0.0000 C   0  0
   -6.4998    0.7590    0.0000 C   0  0
   -7.7962    1.5135    0.0000 C   0  0
   -7.7910    3.0135    0.0000 C   0  0
   -9.0875    3.7680    0.0000 F   0  0
   -6.4894    3.7590    0.0000 C   0  0
   -6.4842    5.2590    0.0000 Cl  0  0
   -5.1930    3.0045    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -2.6109   -7.4996    0.0000 N   0  0
   -3.9099   -8.2497    0.0000 C   0  0
   -3.9099   -9.7497    0.0000 C   0  0
   -2.6109  -10.4997    0.0000 O   0  0
   -1.3119   -9.7497    0.0000 C   0  0
   -1.3118   -8.2497    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 18 11  1  0
  9 19  2  0
 19  5  1  0
 19 20  1  0
 20 21  2  0
 21  3  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24563

> <plate>
PLATE 014

> <well>
H6

> <supplier_cmpd_name>
Gefitinib

> <ctcr_id>
6466

> <supplier_cmpd_id>
T1181

> <smiles>
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN4CCOCC4

> <pd_targets>
{FLT3,EGFR,ERBB2,MAPK9,LCK,SLK,STK10,SBK1,RIPK2,GAK,MKNK1,NLK,HCK,SIK2,MAPK4,PRKD2,PRKD3,LIMK1,PHKG1,TNIK,CAMK2G,KIT,EPHB1,TUBA1A,CSNK1E,STK17B,PIM1,PIM3,MAP4K5,ERBB3,ERBB4,CHEK2,MKNK2,LYN,MYLK2,SRC,S
TK17A,DMPK,IRAK4,AXL,BLK,BRAF,RPS6KA4,EPHA8,TXK,KDR,ABL1,IRAK1,MAP3K3,MAP3K2,MAPK10,MAPK14,HIPK4,ABL2,NUAK2,IRAK3,RET,BACE1,PIP4K2C,DCLK3,EPHA5,CIT,MINK1,CDK7,NORA,FLT4,MET,CAMK2D,PHKG2,ABCB11,LTK,MAP
T,FRK,EPHA6,STK36,EPHA1,MAPK6,MAP3K19,MAP2K5,EPHB4,CSNK1D,DAPK3,TNK2,EPHA3,FGR,PTK6,PRKD1,EPHB6,ULK3,MAP4K4,EPHA7,BRSK1,ABCG2,ABCC4}

> <pathway_gtopdb>
{Enzyme,"Structural protein","Unclassified protein",Transporter,"Other cytosolic protein",Kinase,Protease,Transferase,"Primary active transporter","Protein Kinase","Cysteine protease","Aspartic protea
se","ATP-binding cassette","TK protein kinase group","CMGC protein kinase group","STE protein kinase group","Other protein kinase group","TKL protein kinase group","CAMK protein kinase group","Cystein
e protease CA clan","CK1 protein kinase group","AGC protein kinase group","Aspartic protease AA clan","ABCB subfamily","ABCG subfamily","ABCC subfamily","Tyrosine protein kinase PDGFR family","Tyrosin
e protein kinase EGFR family","CMGC protein kinase MAPK family","Tyrosine protein kinase Src family","STE protein kinase STE20 family","Other protein kinase NKF1 family","TKL protein kinase RIPK famil
y","Other protein kinase NAK family","CAMK protein kinase MAPKAPK family","CAMK protein kinase CAMK1 family","CAMK protein kinase PKD family","TKL protein kinase LISK family","CAMK protein kinase PHk 
family","CAMK protein kinase CAMK2 family","Tyrosine protein kinase Eph family","Cysteine protease C1A family","CK1 protein kinase CK1 family","CAMK protein kinase DAPK family","CAMK protein kinase PI
M family","CAMK protein kinase RAD53 family","CAMK protein kinase MLCK family","AGC protein kinase DMPK family","TKL protein kinase IRAK family","Tyrosine protein kinase Axl family","TKL protein kinas
e RAF family","AGC protein kinase RSK family","Tyrosine protein kinase Tec family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase Abl family","STE protein kinase STE11 family","CMGC p
rotein kinase DYRK family","Tyrosine protein kinase Ret family","Aspartic protease A1A subfamily","CAMK protein kinase DCAMK1 family","CMGC protein kinase CDK family","Tyrosine protein kinase Met fami
ly","Tyrosine protein kinase Alk family","Other protein kinase ULK family","STE protein kinase STE7 family","Tyrosine protein kinase Ack family","CMGC protein kinase JNK subfamily","STE protein kinase
 SLK subfamily","CAMK protein kinase MNK subfamily","CMGC protein kinase nmo subfamily","CAMK protein kinase QIK subfamily","CMGC protein kinase ERK3","TKL protein kinase LIMK subfamily","STE protein 
kinase MSN subfamily","STE protein kinase KHS subfamily","AGC protein kinase GEK subfamily","AGC protein kinase MSK subfamily","STE protein kinase MEKK2","CMGC protein kinase p38 subfamily","CMGC prot
ein kinase HIPK subfamily","CAMK protein kinase NuaK subfamily","AGC protein kinase CRIK subfamily","CMGC protein kinase CDK7 subfamily","CAMK protein kinase BRSK subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets",Transporters,"Catalytic receptors","Kinases (EC 2.7.x.x)",Tubulins,"Peptidases and proteinases","ATP-binding cassette transporter family","Receptor kinases",
"CMGC: Containing CDK",MAPK,GSK3,"CLK families","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CAMK: Calcium/calmodulin-dependent protein kinases","CK1: Casein kinase 1","AGC: C
ontaining PKA",PKG,"PKC families","AA: Aspartic (A) Peptidases","Lipid modifying kinases","ABCB subfamily","ABCG subfamily","ABCC subfamily","TK: Tyrosine kinase","Mitogen-activated protein kinases (M
AP kinases)","STE20 family","Other protein kinases","TKL: Tyrosine kinase-like","MAPK-Activated Protein Kinase (MAPKAPK) family","CAMK-like (CAMKL) family","Protein kinase D (PKD) family","Phosphoryla
se kinase (PHK) family","CAMK2 family","Casein kinase 1 (CK1) family","Death-associated kinase (DAPK) family","PIM family","Myosin Light Chain Kinase (MLCK) family","DMPK family","RSK family","STE11 f
amily","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","A1: Pepsin","Type II PIP kinases (1-phosphatidylinositol-5-phosphate 4-kinase family)","DCAMKL family","Cyclin-de
pendent kinase (CDK) family","STE7 family","Receptor tyrosine kinases (RTKs)","JNK subfamily","Non-receptor tyrosine kinases (nRTKs)","SLK subfamily","NKF1 family","Receptor interacting protein kinase
 (RIPK) family","Numb-associated kinase (NAK) family","MKN subfamily","nmo subfamily","QIK subfamily","ERK subfamily","LIM domain kinase (LISK) family","MSN subfamily","KHS subfamily","CHK1 subfamily"
,"GEK subfamily","Interleukin-1 receptor-associated kinase (IRAK) family","RAF family","MSK subfamily","p38 subfamily","HIPK subfamily","NuaK subfamily","Other DMPK family kinases","CDK7 subfamily","U
nc-51-like kinase (ULK) family","STE20 subfamily","BRSK subfamily","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type I RTKs: ErbB (epidermal growth factor) receptor family","Src family","LI
MK subfamily","Type XIII RTKs: Ephrin receptor family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Tec family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor fam
ily","Abl family","Type XIV RTKs: RET","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Ack family"}

> <pathway_reactome>
{"Signal Transduction","Developmental Biology","Immune System",Disease,"Vesicle-mediated transport",Metabolism,"Cellular responses to external stimuli","Neuronal System","Cell Cycle","Gene expression 
(Transcription)","Muscle contraction","Metabolism of proteins","Programmed Cell Death",Hemostasis,"Signaling by Receptor Tyrosine Kinases","Signaling by GPCR","Nervous system development","Innate Immu
ne System","Infectious disease","Membrane Trafficking","Signaling by WNT","MAPK family signaling cascades","Metabolism of lipids","Metabolism of carbohydrates","Cellular responses to stress","Transmis
sion across Chemical Synapses","Diseases of signal transduction by growth factor receptors and second messengers",Mitotic,"RNA Polymerase II Transcription","Cardiac conduction","Cytokine Signaling in 
Immune system","Amyloid fiber formation","Signaling by Rho GTPases","Intracellular signaling by second messengers",Apoptosis,"Signaling by Hedgehog","Abacavir transport and metabolism","Platelet activ
ation","signaling and aggregation","Signaling by Insulin receptor","GPCR downstream signalling","Axon guidance","Toll-like Receptor Cascades","HIV Infection","Neutrophil degranulation","trans-Golgi Ne
twork Vesicle Budding","Signaling by FGFR","Beta-catenin independent WNT signaling","MAPK6/MAPK4 signaling","Sphingolipid metabolism","Glycogen metabolism","Cellular Senescence","Neurotransmitter rece
ptors and postsynaptic signal transmission","Signaling by KIT in disease","Mitotic G2-G2/M phases","FLT3 signaling in disease","Generic Transcription Pathway","Leishmania infection","Signaling by NTRK
s","Ion homeostasis","Signaling by VEGF","Fc epsilon receptor (FCERI) signaling","Signaling by Interleukins","RHO GTPase Effectors","Metabolism of steroids","PIP3 activates AKT signaling","Caspase act
ivation via extrinsic apoptotic signalling pathway","Mitotic G1 phase and G1/S transition","Hedgehog 'on' state","Abacavir transmembrane transport","Response to elevated platelet cytosolic Ca2+","Insu
lin receptor signalling cascade","G alpha (q) signalling events","Semaphorin interactions","Toll Like Receptor 5 (TLR5) Cascade","Host Interactions of HIV factors","Golgi Associated Vesicle Biogenesis
","Signaling by FGFR4","Ca2+ pathway","Sphingolipid de novo biosynthesis","Glycogen breakdown (glycogenolysis)","Oxidative Stress Induced Senescence","Activation of NMDA receptors and postsynaptic eve
nts","Drug resistance of KIT mutants","EPH-Ephrin signaling","G2/M Transition","Signaling by FLT3 ITD and TKD mutants","Transcriptional Regulation by TP53","Leishmania parasite growth and survival","S
ignaling by NTRK1 (TRKA)","Toll Like Receptor 2 (TLR2) Cascade","VEGFA-VEGFR2 Pathway","Transcriptional regulation by RUNX1","L1CAM interactions","FCERI mediated Ca+2 mobilization","Parasite infection
","Interleukin-1 family signaling","Signaling by ROBO receptors","RET signaling","RHO GTPases activate CIT","HIV Life Cycle","VEGF ligand-receptor interactions","Bile acid and bile salt metabolism","P
TEN Regulation","Caspase activation via Dependence Receptors in the absence of ligand","Negative regulation of the PI3K/AKT network","G1 Phase","Platelet degranulation","IRS-mediated signalling","Gast
rin-CREB signalling pathway via PKC and MAPK","Sema4D in semaphorin signaling","MyD88 cascade initiated on plasma membrane","The role of Nef in HIV-1 replication and disease pathogenesis","Negative re
gulation of FGFR4 signaling","Post NMDA receptor activation events","Dasatinib-resistant KIT mutants","EPHB-mediated forward signaling","Centrosome maturation","STAT5 activation downstream of FLT3 ITD
 mutants","Regulation of TP53 Activity","Anti-inflammatory response favouring Leishmania parasite infection","Signalling to ERKs","Toll Like Receptor TLR6:TLR2 Cascade","RUNX1 regulates transcription 
of genes involved in BCR signaling","Recycling pathway of L1","EPHA-mediated growth cone collapse","VEGFR2 mediated cell proliferation","Leishmania phagocytosis","Interleukin-1 signaling","Role of ABL
 in ROBO-SLIT signaling","Late Phase of HIV Life Cycle","VEGF binds to VEGFR leading to receptor dimerization","Synthesis of bile acids and bile salts","Regulation of PTEN stability and activity","Sig
nalling to ERK5",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Cyclin D associated events in G1","PI3K Cascade","EGFR Transactivation by Gastrin","Sema4D induced cell migration and growth-cone col
lapse","MAP kinase activation","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Spry regulation of FGF signaling","Nef and signal transduction","CREB1 
phosphorylation through NMDA receptor-mediated activation of RAS signaling","Loss of proteins required for interphase microtubule organization from the centrosome","Regulation of TP53 Expression and D
egradation","FCGR3A-mediated IL10 synthesis","Signalling to RAS","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","Prolonged ERK activation events","Long-term potentiation","FCGR3A-mediated pha
gocytosis","Regulation of TP53 Activity through Acetylation","Transcription of the HIV genome","Sema4D mediated inhibition of cell attachment and migration","Synthesis of bile acids and bile salts via
 7alpha-hydroxycholesterol","Activation of AMPK downstream of NMDARs","MAPK targets/ Nuclear events mediated by MAP kinases","Nef Mediated CD4 Down-regulation","activated TAK1 mediates p38 MAPK activa
tion","Ras activation upon Ca2+ influx through NMDA receptor","Loss of Nlp from mitotic centrosomes","Regulation of TP53 Degradation","p38MAPK events","ARMS-mediated activation","PI5P Regulates TP53 A
cetylation","HIV Transcription Elongation","Activation of the AP-1 family of transcription factors","Tat-mediated elongation of the HIV-1 transcript","Formation of HIV-1 elongation complex containing 
HIV-1 Tat"}

> <broad_targets>
{EGFR}

> <broad_moa>
{"EGFR inhibitor"}

> <synonyms>
{15215-EP2298768A1,15215EP2298768A1,Gefitinib,184475-35-2,184475352,Iressa,ZD1839,Irressat,"gefitinib (zd1839)","ZD 1839",ZD-1839,UNII-S65743JHBS,UNIIS65743JHBS,4-(3'-Chloro-4'-fluoroanilino)-7-methox
y-6-(3-morpholinopropoxy)quinazoline,4(3'Chloro4'fluoroanilino)7methoxy6(3morpholinopropoxy)quinazoline,MFCD04307832,CHEMBL939,S65743JHBS,CHEBI:49668,NC,T1181,715055,S1025,3000,Prestw-1270,"NSC 715055
",gefitinib,Gefitinib(Iressa),"Gefitinib (ZD1839)",GEFITINIB}

> <pdid>
PD003385

> <targets>
{EGFR(HER),EGFR}

> <classes>
{"Tyrosine kinase inhibitor","Protein Tyrosine Kinase"}

> <pubchem_cids>
{123631}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 13 13  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3032    3.7490    0.0000 O   0  0
   -1.2947    3.7531    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
  6 11  1  0
 11 12  2  0
 11 13  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24564

> <plate>
PLATE 014

> <well>
H7

> <supplier_cmpd_name>
5-Acetylsalicylic acid

> <ctcr_id>
11037

> <supplier_cmpd_id>
T2735

> <smiles>
CC(=O)c1cc(c(cc1)O)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ACETYLSALICYLIC ACI","5-Acetylsalicylic acid","5Acetylsalicylic acid","5-acetyl-2-hydroxybenzoic acid","5acetyl2hydroxybenzoic acid",13110-96-8,13110968,"5-acetyl-2-hydroxy-benzoic acid","Benzoic ac
id, 5-acetyl-2-hydroxy-","Benzoic acid, 5acetyl2hydroxy",MFCD00013978,"3-acetyl-6-hydroxybenzoic acid","3acetyl6hydroxybenzoic acid","EINECS 236-037-6","EINECS 2360376","5-acetyl salicylic acid","5ace
tyl salicylic acid",T2735}

> <pdid>
PD056188

> <targets>
{Others}

> <classes>
{Immunology/Inflammation,Others}

> <pubchem_cids>
{83151}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 30 33  0  0  1  0            999 V2000
   -1.4188  -10.5751    0.0000 C   0  0
   -1.8661   -9.1434    0.0000 C   0  0
   -0.8500   -8.0388    0.0000 C   0  0
   -1.2977   -6.6063    0.0000 C   0  0
   -0.2816   -5.5018    0.0000 C   0  0
   -0.7292   -4.0692    0.0000 C   0  0
   -2.1929   -3.7413    0.0000 C   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0  1  0  0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
    0.6151   -8.3640    0.0000 C   0  0
    1.6295   -7.2589    0.0000 C   0  0
    1.0655   -9.7948    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  6  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 15  1  0
 21 22  1  6
 21 23  1  0
 23 12  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26  8  1  0
 26 11  1  0
 26 27  1  6
  3 28  1  0
 28 29  1  0
 28 30  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24565

> <plate>
PLATE 014

> <well>
H8

> <supplier_cmpd_name>
Beta-Sitosterol

> <ctcr_id>
5877

> <supplier_cmpd_id>
T2966

> <smiles>
CCC(CCC(C)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C)C(C)C

> <pd_targets>
{F2,POLB,DPP4}

> <pathway_gtopdb>
{Enzyme,Protease,"Serine protease","Serine protease PA clan","Serine protease SC clan","Serine protease S1A subfamily","Serine protease S9B subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","PA: Serine (S) Peptidases","SC: Serine (S) Peptidases","S1: Chymotrypsin","S9: Prolyl oligopeptidase"}

> <pathway_reactome>
{Disease,"DNA Repair","Metabolism of proteins","Diseases of hemostasis","Base Excision Repair","Peptide hormone metabolism","Defects of contact activation system (CAS) and kallikrein/kinin system (KKS
)","Resolution of Abasic Sites (AP sites)","Incretin synthesis",secretion,"and inactivation","Defective factor VIII causes hemophilia A","Resolution of AP sites via the multiple-nucleotide patch repla
cement pathway",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)","Defective F8 cleavage by thrombin","PCNA-Dependent Long Patch Base Excision Repair"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{ETASITOSTERO,Spectrum_000781,Spectrum000781,Spectrum-000781,"Spectrum 000781",SpecPlus_000101,SpecPlus000101,SpecPlus-000101,"SpecPlus 000101",Spectrum2_000378,Spectrum2000378,Spectrum2-000378,"Spect
rum2 000378",Spectrum3_000147,Spectrum3000147,Spectrum3-000147,"Spectrum3 000147",Spectrum4_001425,Spectrum4001425,Spectrum4-001425,"Spectrum4 001425",Spectrum5_000250,Spectrum5000250,Spectrum5-000250
,"Spectrum5 000250",BSPBio_001854,BSPBio001854,BSPBio-001854,"BSPBio 001854",KBioGR_001870,KBioGR001870,KBioGR-001870,"KBioGR 001870",KBioSS_001261,KBioSS001261,KBioSS-001261,"KBioSS 001261",SPECTRUM1
07022,DivK1c_006197,DivK1c006197,DivK1c-006197,"DivK1c 006197",SPBio_000535,SPBio000535,SPBio-000535,"SPBio 000535",SCHEMBL12619012,KBio1_001141,KBio1001141,KBio1-001141,"KBio1 001141",KBio2_001261,KB
io2001261,KBio2-001261,"KBio2 001261",KBio2_003829,KBio2003829,KBio2-003829,"KBio2 003829",T2966,107022,Beta-Sitosterol,beta-SITOSTEROL}

> <pdid>
PD002251

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5321342}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 26 30  0  0  1  0            999 V2000
    2.5997    1.5004    0.0000 C   0  0
    2.5988    0.0004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -0.7500   -5.2205    0.0000 C   0  0
   -1.5000   -6.5178    0.0000 C   0  0
   -0.7500   -7.8169    0.0000 C   0  0
    0.7500   -7.8169    0.0000 C   0  0
    1.5000   -6.5178    0.0000 C   0  0
    0.7500   -5.2205    0.0000 C   0  0
    1.2990   -3.7500    0.0000 N   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    2.5981   -3.0000    0.0000 C   0  0  2  0  0  0
    3.8784   -2.2184    0.0000 O   0  0
    2.5981   -1.5000    0.0000 C   0  0
    3.0700   -4.4032    0.0000 C   0  0
    2.0503   -5.5033    0.0000 O   0  0
    4.5333   -4.7369    0.0000 O   0  0
    4.9766   -6.1699    0.0000 C   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17 18  1  0
 18 10  2  0
 19 18  1  1
 19  3  1  0
 19  7  1  0
 17 20  1  0
 20 21  1  1
 20 22  1  0
 22  3  1  0
 20 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24566

> <plate>
PLATE 014

> <well>
H9

> <supplier_cmpd_name>
Vincamine

> <ctcr_id>
2834

> <supplier_cmpd_id>
T1286

> <smiles>
CC[C@@]12CCCN3CCc4c5ccccc5n(c4[C@H]13)[C@](O)(C2)C(=O)OC

> <pd_targets>
{CHRM3,CHRM1,CHRM2,CHRM4,KDM4E,MAPT,KMT2A,MEN1,ALD,CASP6,L3MBTL1,GAA}

> <pathway_gtopdb>
{"Membrane receptor","Epigenetic regulator","Other cytosolic protein",Enzyme,"Family A G protein-coupled receptor",Eraser,Reader,Protease,Hydrolase,"Small molecule receptor (family A GPCR)","Lysine de
methylase",Bromodomain,"Cysteine protease","Methyl-lysine/arginine binding protein","Monoamine receptor","Jumonji domain-containing","Cysteine protease CD clan","MBT domain","Acetylcholine receptor","
Cysteine protease C14 family"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Chromatin modifying enzymes","Peptidases and proteinases","3.2.1.- Glycosidases","Acetylcholine receptors (muscarinic)","1.14.11.- Histone demethylase
s","CD: Cysteine (C) Peptidases","C14: Caspase"}

> <pathway_reactome>
{"Signal Transduction","Neuronal System","Gene expression (Transcription)",Disease,"Signaling by GPCR","Transmission across Chemical Synapses","RNA Polymerase II Transcription","Diseases of metabolism
","GPCR ligand binding","Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway","Diseases of carbohydrate metabolism","Class A/1 (Rhodopsin-like receptors)","
Activation of NMDA receptors and postsynaptic events","Transcriptional Regulation by TP53","Glycogen storage diseases","Amine ligand-binding receptors","Post NMDA receptor activation events","TP53 Reg
ulates Transcription of Cell Death Genes","Regulation of TP53 Activity","Glycogen storage disease type II (GAA)","Muscarinic acetylcholine receptors","Activation of AMPK downstream of NMDARs","TP53 Re
gulates Transcription of Caspase Activators and Caspases","Regulation of TP53 Activity through Methylation"}

> <broad_targets>
{CHRM1,CHRM2,CHRM3,CHRM4}

> <broad_moa>
{"adrenergic receptor antagonist"}

> <synonyms>
{RESTW27,vincamine,1617-90-9,1617909,Devincan,Pervincamine,Minorine,Vincamidol,Novicet,Angiopac,Equipur,Monorin,(+)-Vincamine,(+)Vincamine,"Methyl vincaminate",Arteriovinca,Anasclerol,Vincasaunier,Dec
incan,Devinkan,Tripervan,Vincadar,Vincafolina,Vincamin,Vincapront,Vincimax,T1286,Prestw-271,Vincamine}

> <pdid>
PD001657

> <targets>
{GPR40}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
{15376}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 25 30  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  3
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.9095   -2.9665    0.0000 O   0  0
   -4.4013   -3.1233    0.0000 C   0  0
   -5.0114   -1.7530    0.0000 O   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    3.8971    3.7500    0.0000 C   0  0
    5.1961    3.0000    0.0000 C   0  0
    5.1961    1.5000    0.0000 C   0  0
    3.8971    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    6.6219    1.0365    0.0000 O   0  0
    7.5036    2.2500    0.0000 C   0  0
    6.6219    3.4636    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
 10 11  2  0
 11  2  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14  8  1  0
  4 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22  3  1  0
 22 17  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 19  1  0
M  CHG  1   2   1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24567

> <plate>
PLATE 014

> <well>
H10

> <supplier_cmpd_name>
Sanguinarine

> <ctcr_id>
12398

> <supplier_cmpd_id>
T2781

> <smiles>
C[n+]1c2c(c3ccc4c(c3c1)OCO4)ccc1cc3c(cc21)OCO3

> <pd_targets>
{HSD17B10,BCL2L1,RGS17,NFKB1,KDM4E,USP2,HPGD,CYP3A4,CYP2C9,STAT6,CYP2C19,RORC,ALOX15,ALOX12,CYP2D6,LMNA,MAPT,HIF1A,ALDH1A1,CHRM1,THPO,TP53,PKM,MAPK1,LEF,GNAI1,RGS12,CYP1A2,CDC42,BAD,HTT,TSHR,RAC1,PYK,
ALD,FFP,NFO,NPSR1,GMNN,BLM,KMT2A,MEN1,PMP22,POLB,NFKB2,RELA,MTOR}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Unclassified protein","Other cytosolic protein","Epigenetic regulator","Transcription factor","Other nuclear protein","Membrane receptor",Oxidoreductase,"Other ion channel",Eras
er,Protease,"Cytochrome P450","Nuclear receptor","Family A G protein-coupled receptor",Kinase,Hydrolase,Transferase,Reader,"Miscellaneous ion channel","Lysine demethylase","Cysteine protease","Cytochr
ome P450 family 3","Cytochrome P450 family 2","Nuclear hormone receptor subfamily 1","Small molecule receptor (family A GPCR)","Protein Kinase","Metallo protease","Cytochrome P450 family 1","Peptide r
eceptor (family A GPCR)",Bromodomain,"Bcl-2 family","Jumonji domain-containing","Cysteine protease CA clan","Cytochrome P450 family 3A","Cytochrome P450 family 2C","Nuclear hormone receptor subfamily 
1 group F","Cytochrome P450 family 2D","Monoamine receptor","CMGC protein kinase group","Metallo protease MAE clan","Cytochrome P450 family 1A","Glycohormone receptor","Short peptide receptor (family 
A GPCR)","Atypical protein kinase group","Cysteine protease C19 family","Cytochrome P450 3A4","Cytochrome P450 2C9","Cytochrome P450 2C19","Nuclear hormone receptor subfamily 1 group F member 3","Cyto
chrome P450 2D6","Acetylcholine receptor","CMGC protein kinase MAPK family","Metallo protease M34 family","Cytochrome P450 1A1","Neuropeptide receptor","Cysteine protease C1A family","Atypical protein
 kinase PIKK family","CMGC protein kinase ERK1","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{"Other protein targets",Enzymes,Receptors,"B-cell lymphoma 2 (Bcl-2) protein family","Regulators of G protein Signaling (RGS) proteins","Chromatin modifying enzymes","Peptidases and proteinases","Eic
osanoid turnover","Cytochrome P450","Transcription factors","Nuclear hormone receptors","G protein-coupled receptors","2.7.1.40 Pyruvate kinases","Kinases (EC 2.7.x.x)","RZ family","1.14.11.- Histone 
demethylases","CA: Cysteine (C) Peptidases","Prostaglandin synthases","CYP3 family","CYP2 family: drug metabolising subset","STAT transcription factors","1F. Retinoic acid-related orphans",Lipoxygenas
es,"Acetylcholine receptors (muscarinic)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP1 family","R12 family","Glycoprotein hormone receptors","Neuropeptide S receptor","2.1.1.43 Histone methyl
transferases (HMTs)",Atypical,"C19: Ubiquitin-specific protease","Mitogen-activated protein kinases (MAP kinases)","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","ERK subfamily","FRAP
 subfamily"}

> <pathway_reactome>
{Metabolism,Disease,"Signal Transduction","Immune System","Gene expression (Transcription)","Cell Cycle","Neuronal System","Cellular responses to external stimuli",Hemostasis,"Programmed Cell Death","
Developmental Biology","DNA Repair","Metabolism of amino acids and derivatives","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by GPCR","Cytokine Signali
ng in Immune system","RNA Polymerase II Transcription","Metabolism of lipids","Biological oxidations","Innate Immune System",Mitotic,"Transmission across Chemical Synapses","Cellular responses to stre
ss","Platelet activation","signaling and aggregation","Cell Cycle Checkpoints","Metabolism of carbohydrates","Infectious disease",Apoptosis,"Nervous system development","DNA Double-Strand Break Repair
","Base Excision Repair","Branched-chain amino acid catabolism","FLT3 signaling in disease","GPCR downstream signalling","Signaling by Interleukins","Generic Transcription Pathway","Biosynthesis of sp
ecialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Cytosolic sensors of pathogen-associated DNA","M Phase","Neurotransmitter receptors and postsynaptic signal transmi
ssion","Cellular response to hypoxia","GPCR ligand binding","Platelet Aggregation (Plug Formation)","G1/S DNA Damage Checkpoints","Glucose metabolism","Toll-like Receptor Cascades","Uptake and actions
 of bacterial toxins","Leishmania infection","Intrinsic Pathway for Apoptosis","Axon guidance","Mitotic G1 phase and G1/S transition","Homology Directed Repair","EGR2 and SOX10-mediated initiation of 
Schwann cell myelination","Resolution of Abasic Sites (AP sites)","Signaling by FLT3 ITD and TKD mutants","G alpha (i) signalling events","Interleukin-1 family signaling","Transcriptional Regulation b
y TP53","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","STING mediated induction of host immune responses","Transcriptional regulation by RUNX3","Biosynthesis of DPA
-derived SPMs","Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic events","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Ethanol oxidation","C
lass A/1 (Rhodopsin-like receptors)","p53-Dependent G1/S DNA damage checkpoint",Glycolysis,"Toll Like Receptor 5 (TLR5) Cascade","Uptake and function of anthrax toxins","Parasite infection","Activatio
n of BH3-only proteins","Transcriptional Regulation by MECP2","Leishmania parasite growth and survival","Semaphorin interactions","G1/S Transition","HDR through Homologous Recombination (HRR) or Singl
e Strand Annealing (SSA)","Transcriptional regulation by RUNX1","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","STAT5 activation downstream of FLT3 ITD mutants","Interl
eukin-1 signaling","Regulation of TP53 Activity","Biosynthesis of D-series resolvins","Biosynthesis of maresins",Xenobiotics,"STAT6-mediated induction of chemokines","RUNX3 Regulates Immune Response a
nd Cell Migration","Biosynthesis of DPAn-3 SPMs","Mitotic Anaphase","Post NMDA receptor activation events","Amine ligand-binding receptors","p53-Dependent G1 DNA Damage Response","MyD88 cascade initia
ted on plasma membrane","Leishmania phagocytosis","Activation of BAD and translocation to mitochondria","Regulation of MECP2 expression and activity","Anti-inflammatory response favouring Leishmania p
arasite infection","Sema4D in semaphorin signaling","Activation of the pre-replicative complex","HDR through Homologous Recombination (HRR)","RUNX1 regulates genes involved in megakaryocyte differenti
ation and platelet function","PCNA-Dependent Long Patch Base Excision Repair","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Regulation of TP53 Expression and Degradation","Biosynthesis of maresin-like
 SPMs","CYP2E1 reactions","Biosynthesis of DPAn-3-derived protectins and resolvins","Biosynthesis of DPAn-3-derived maresins","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDAR
s","Muscarinic acetylcholine receptors","Stabilization of p53","MAP kinase activation","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","FCGR3A-mediated phagocytosis","ADORA2B mediat
ed anti-inflammatory cytokines production","Sema4D mediated inhibition of cell attachment and migration","Homologous DNA Pairing and Strand Exchange","Regulation of TP53 Degradation","Initiation of Nu
clear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin ligase COP1","MAPK targets/ Nuclear events mediated by MAP kinases","Presynaptic phase of homologous DNA pairing and strand exchan
ge","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CASP3}

> <broad_moa>
{"apoptosis stimulant"}

> <synonyms>
{SANGUINARINE,2447-54-3,2447543,Sanguinarin,Pseudochelerythrine,sangvinarin,Veadent,SANGUINARIUM,Viadent,"Dimethylenedioxy benzphenanthridine",UNII-AV9VK043SS,UNIIAV9VK043SS,"(1,3)Benzodioxolo(5,6-c)-
1,3-dioxolo(4,5-i)phenanthridinium, 13-methyl-","(1,3)Benzodioxolo(5,6c)1,3dioxolo(4,5i)phenanthridinium, 13methyl",Pseudochelerythrin,T2781,Sanguinarine}

> <pdid>
PD014367

> <targets>
{Antioxidant}

> <classes>
{oxidation-reduction}

> <pubchem_cids>
{5154}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    7.7996   -1.4883    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -2.5981    3.0000    0.0000 O   0  0
    2.6030   -2.9977    0.0000 O   0  0
    6.4964    0.7591    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16  6  1  0
 16 17  2  0
 14 18  1  0
 11 19  1  0
  5 20  1  0
  2 21  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24568

> <plate>
PLATE 014

> <well>
H11

> <supplier_cmpd_name>
(+)-Shikonin

> <ctcr_id>
13267

> <supplier_cmpd_id>
T1125

> <smiles>
CC(=CCC(C1=CC(=O)c2c(ccc(c2C1=O)O)O)O)C

> <pd_targets>
{MAPT,ALDH1A1,FFP,RECQL,THRB,PKM,FTL,PTPN1,PKLR,SRTA,CDC25A,CDC25B,PTP1,TOP2A,TOP2B,EGFR,SOAT1,REP,MAOA}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,"Transcription factor","Unclassified protein",Oxidoreductase,Transferase,"Nuclear receptor",Phosphatase,Protease,Isomerase,Kinase,"Nuclear hormone receptor subfamily 
1","Protein Phosphatase","Cysteine protease","Protein Kinase","Nuclear hormone receptor subfamily 1 group A","Tyrosine protein phosphatase","Serine/threonine/tyrosine protein phosphatase","TK protein 
kinase group","Nuclear hormone receptor subfamily 1 group A member 2","Tyrosine protein kinase EGFR family"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","Nuclear hormone receptors","2.7.1.40 Pyruvate kinases",Phosphatases,"Catalytic receptors","Anti-infective targets","Catecholamine turnover","1A. Thyroid hor
mone receptors","Protein tyrosine phosphatases non-receptor type (PTPN)","Receptor kinases","Viral protein targets","TK: Tyrosine kinase","Coronavirus (CoV) proteins","Receptor tyrosine kinases (RTKs)
","Type I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{"Neuronal System",Metabolism,"Metabolism of proteins","Vesicle-mediated transport","Gene expression (Transcription)","Cell Cycle","Signal Transduction","Transport of small molecules",Disease,"Transmi
ssion across Chemical Synapses","Biological oxidations","Post-translational protein modification","Metabolism of carbohydrates","Membrane Trafficking","RNA Polymerase II Transcription","Cell Cycle Che
ckpoints",Mitotic,"Signaling by GPCR","Plasma lipoprotein assembly",remodeling,"and clearance","Infectious disease","Neurotransmitter receptors and postsynaptic signal transmission","Phase I - Functio
nalization of compounds",SUMOylation,"Glucose metabolism","trans-Golgi Network Vesicle Budding","Generic Transcription Pathway","G1/S DNA Damage Checkpoints","Mitotic G2-G2/M phases","GPCR downstream 
signalling","Plasma lipoprotein clearance","SARS-CoV Infections","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","SUMO E3 ligases SUMOylate target proteins",Glycolysis,"Golg
i Associated Vesicle Biogenesis","Transcriptional Regulation by MECP2","p53-Independent G1/S DNA damage checkpoint","G2/M Transition","G alpha (q) signalling events","LDL clearance","SARS-CoV-2 Infect
ion","Amine Oxidase reactions","Post NMDA receptor activation events","SUMOylation of intracellular receptors","MECP2 regulates neuronal receptors and channels","p53-Independent DNA Damage Response","
Cyclin A/B1/B2 associated events during G2/M transition","Gastrin-CREB signalling pathway via PKC and MAPK","SARS-CoV-2 Genome Replication and Transcription","Biogenic amines are oxidatively deaminate
d to aldehydes by MAOA and MAOB","Activation of AMPK downstream of NMDARs","Ubiquitin Mediated Degradation of Phosphorylated Cdc25A","EGFR Transactivation by Gastrin","Replication of the SARS-CoV-2 ge
nome"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{¡À)-SHIKONI,¡À)SHIKONI,SHIKALKIN,54952-43-1,54952431,Anchusin,"Alkanet extract","Anchusa acid","Alkanna Red",(+-)-Shikonin,(+)Shikonin,"C.I. Natural Red 20",Shikonine,ARNEBIN-4,ARNEBIN4,"Alkanet extr
act, inspissated",(+/-)-Alkannin,(+/)Alkannin,"C.I. 75530","C.I. 75535;Isoarnebin 4",NSC94524,(+)-Shikonin,N}

> <pdid>
PD018927

> <targets>
{"Chloride Channel",Anti-infection,Others}

> <classes>
{Others}

> <pubchem_cids>
{5208}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 25 29  0  0  1  0            999 V2000
    3.3308   -1.5685    0.0000 C   0  0
    3.3312   -0.0685    0.0000 C   0  0
    2.0326    0.6831    0.0000 C   0  0  1  0  0  0
    2.0326   -0.7830    0.0000 C   0  0
    0.6997   -1.5161    0.0000 C   0  0
   -0.5665   -0.7830    0.0000 C   0  0
   -0.5665    0.6997    0.0000 C   0  0  1  0  0  0
    0.7331    1.4328    0.0000 C   0  0  2  0  0  0
    0.4165    2.8656    0.0000 N   0  0
   -1.0329    3.0488    0.0000 C   0  0
   -1.6660    1.6994    0.0000 C   0  0
    1.5328    3.8485    0.0000 C   0  0
    3.2821    2.8989    0.0000 C   0  0
    3.2821    1.3995    0.0000 C   0  0
   -1.9493    1.1329    0.0000 C   0  0
   -2.5657    2.5157    0.0000 C   0  0
   -4.0318    2.6323    0.0000 C   0  0
   -4.8982    1.4328    0.0000 C   0  0
   -4.2817    0.1000    0.0000 C   0  0
   -2.7823    0.0000    0.0000 C   0  0
   -1.9493   -1.2495    0.0000 N   0  0
    0.6702   -3.0170    0.0000 C   0  0
   -0.6438   -3.7405    0.0000 O   0  0
    1.9542   -3.7939    0.0000 O   0  0
    1.9244   -5.2936    0.0000 C   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  3  1  0
  8  9  1  6
  9 10  1  0
 10 11  1  0
  7 11  1  6
  9 12  1  0
 12 13  1  0
 13 14  2  3
 14  3  1  0
  7 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 21  6  1  0
  5 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24569

> <plate>
PLATE 015

> <well>
A2

> <supplier_cmpd_name>
Tabersonine

> <ctcr_id>
13260

> <supplier_cmpd_id>
T3246

> <smiles>
CC[C@@]12CC(=C3[C@]4([C@@H]1N(CC4)CC=C2)c1ccccc1N3)C(=O)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{4429-63-4,4429634,ZINC71404425,V1796,429T634,Q-100481,Q100481,T3246,Tabersonine}

> <pdid>
PD056746

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{11484480}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 10  9  0  0  0  0            999 V2000
    4.3954   -1.7782    0.0000 Cl  0  0
   -0.4763   -3.7706    0.0000 O   0  0
    1.0157   -3.6164    0.0000 C   0  0
    1.8949   -4.8318    0.0000 O   0  0
    1.6281   -2.2462    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 N   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 N   0  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24570

> <plate>
PLATE 015

> <well>
A3

> <supplier_cmpd_name>
4-Imidazoleacetic acid hydrochloride

> <ctcr_id>
12079

> <supplier_cmpd_id>
T4753

> <smiles>
Cl.OC(=O)Cc1cnc[nH]1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{25169,3251-69-2,3251692,"4-Imidazoleacetic acid hydrochloride","4Imidazoleacetic acid hydrochloride","2-(1H-imidazol-5-yl)acetic acid hydrochloride","2(1Himidazol5yl)acetic acid hydrochloride","2-(1H
-Imidazol-4-Yl)Acetic Acid Hydrochloride","2(1HImidazol4Yl)Acetic Acid Hydrochloride","Imidazole-4-acetic acid hydrochloride","Imidazole4acetic acid hydrochloride","imidazoleacetic acid hydrochloride"
,"4-Imidazoleacetic acid","4Imidazoleacetic acid",T4753}

> <pdid>

> <targets>
{tuberculosis}

> <classes>
{Microbiology&virology}

> <pubchem_cids>
{145685}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 23 24  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8978   -0.7554    0.0000 C   0  0
   -5.1947   -1.5091    0.0000 C   0  0
   -5.1905   -3.0091    0.0000 C   0  0
   -3.8893   -3.7554    0.0000 C   0  0
   -2.5924   -3.0018    0.0000 C   0  0
   -2.5967   -1.5018    0.0000 C   0  0
   -1.2890   -3.7458    0.0000 O   0  0
    0.0068   -2.9903    0.0000 C   0  0
   -3.8820   -5.2563    0.0000 O   0  0
   -2.5798   -6.0007    0.0000 C   0  0
   -6.4897   -3.7605    0.0000 O   0  0
   -7.7898   -3.0124    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 15 17  1  0
 17 18  1  0
 14 19  1  0
 19 20  1  0
 13 21  1  0
 21 22  1  0
  4 23  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24571

> <plate>
PLATE 015

> <well>
A4

> <supplier_cmpd_name>
Combretastatin A4

> <ctcr_id>
11601

> <supplier_cmpd_id>
T6212

> <smiles>
COc1c(cc(cc1)/C=C\c1cc(c(c(c1)OC)OC)OC)O

> <pd_targets>
{TUBB2B,TUBA1A,TOP1,TPPP,TUBA1B,TUBA1C,TUBA3C,TUBA3E,TUBA4A,TUBB,TUBB1,TUBB2A,TUBB3,TUBB4A,TUBB4B,TUBB6,TUBB8,BETA-TUBULIN,ABCB1,SLC22A2,SLCO2B1,SLC22A8,SLC22A6}

> <pathway_gtopdb>
{"Structural protein",Enzyme,"Unclassified protein",Transporter,Isomerase,"Primary active transporter","Electrochemical transporter","ATP-binding cassette","SLC superfamily of solute carriers","ABCB s
ubfamily","SLC22 family of organic cation and anion transporters","SLC21/SLCO family of organic anion transporting polypeptides"}

> <pathway_chembl>
{"Other protein targets",Transporters,Tubulins,"ATP-binding cassette transporter family","SLC superfamily of solute carriers","ABCB subfamily","SLC22 family of organic cation and anion transporters","
SLCO family of organic anion transporting polypeptides","Organic cation transporters (OCT)","Organic anion transporters (OATs)"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,"Transport of small molecules",Mitotic,"Abacavir transport and metabolism","SLC-mediated transmembrane transport","M Phase","Mitotic G2-G2/M phases","Abacavir transmembrane tr
ansport","Transport of bile salts and organic acids","metal ions and amine compounds","Transport of vitamins",nucleosides,"and related molecules","Mitotic Metaphase and Anaphase","G2/M Transition","Or
ganic cation/anion/zwitterion transport","Transport of organic anions","Mitotic Anaphase","Centrosome maturation","Organic cation transport","Organic anion transport","Nuclear Envelope (NE) Reassembly
","Loss of proteins required for interphase microtubule organization from the centrosome","Sealing of the nuclear envelope (NE) by ESCRT-III","Loss of Nlp from mitotic centrosomes"}

> <broad_targets>
{}

> <broad_moa>
{"tubulin polymerization inhibitor"}

> <synonyms>
{117048-59-6,117048596,"Combretastatin A4","Combretastatin A-4","Combrestatin A4",Combretastatin-A4,CombretastatinA4,"(Z)-2-METHOXY-5-(3,4,5-TRIMETHOXYSTYRYL)PHENOL","(Z)2METHOXY5(3,4,5TRIMETHOXYSTYRY
L)PHENOL",CA-4,CA4,UNII-16U6OP69RQ,UNII16U6OP69RQ,"NSC 817373","Crc 87-09","Crc 8709",CHEMBL67,NSC-613729,NSC613729,16U6OP69RQ,2-methoxy-5-((Z)-2-,2methoxy5((Z)2,T6212}

> <pdid>
PD016776

> <targets>
{Tubulin ¦Â,Microtubule/Tubulin}

> <classes>
{Cytoskeletal Signaling,Cell Cycle/DNA Damage,Cytoskeleton}

> <pubchem_cids>
{5351344}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 24 26  0  0  1  0            999 V2000
    8.5548   -7.0232    0.0000 C   0  0
    7.0548   -7.0222    0.0000 C   0  0
    6.3044   -5.7225    0.0000 C   0  0
    7.0548   -4.4237    0.0000 C   0  0
    4.8036   -5.7215    0.0000 C   0  0
    4.0532   -7.0203    0.0000 O   0  0
    4.0532   -4.4217    0.0000 O   0  0
    2.5524   -4.4208    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0  2  0  0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    2.5981    3.0000    0.0000 C   0  0
    3.8971    3.7500    0.0000 O   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 O   0  0
    1.8019   -5.7196    0.0000 C   0  0
    3.3017   -5.7202    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  9  8  1  1
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 12  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 11  1  0
 21 22  1  0
 22  9  1  0
  8 23  1  0
  8 24  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24572

> <plate>
PLATE 015

> <well>
A5

> <supplier_cmpd_name>
Columbianadin

> <ctcr_id>
13630

> <supplier_cmpd_id>
T3373

> <smiles>
C/C=C(\C)/C(=O)OC([C@@H]1Cc2c3oc(=O)ccc3ccc2O1)(C)C

> <pd_targets>
{LMNA,ALDH1A1,KDM4E,HPGD}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,"Epigenetic regulator",Oxidoreductase,Eraser,Protease,"Lysine demethylase","Cysteine protease","Jumonji domain-containing","Cysteine protease CA clan","Cysteine proteas
e C1A family"}

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

> <pathway_reactome>
{"Cell Cycle",Metabolism,Mitotic,"Biological oxidations","Metabolism of lipids","M Phase","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Mitoti
c Metaphase and Anaphase","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","Mitotic Anaphase","Biosynthesis of D-series resolvins","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envel
ope (NE) Reformation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SCHEMBL14424509,ZINC13480102,AKOS015897132,A14763,T3373,Columbianadin}

> <pdid>
PD056574

> <targets>
{Apoptosis}

> <classes>
{Apoptosis}

> <pubchem_cids>
{10381828}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 35 39  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
    1.2999    2.2084    0.0000 C   0  0
    1.3496    3.2072    0.0000 O   0  0
   -1.3170    2.2179    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    3.8971    0.7500    0.0000 C   0  0
    3.8971   -0.7500    0.0000 C   0  0  2  0  0  0
    2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
    2.5981   -3.0000    0.0000 C   0  0
    3.8971   -3.7500    0.0000 C   0  0
    5.1962   -3.0000    0.0000 C   0  0
    5.1962   -1.5000    0.0000 C   0  0  1  0  0  0
    6.4952   -0.7500    0.0000 C   0  0
    7.7942   -1.5000    0.0000 C   0  0  2  0  0  0
    7.7942   -3.0000    0.0000 C   0  0  2  0  0  0
    6.4952   -3.7500    0.0000 C   0  0  1  0  0  0
    6.4952   -5.2500    0.0000 C   0  0
    7.7943   -6.0000    0.0000 C   0  0
    9.0933   -5.2500    0.0000 C   0  0
    9.0933   -3.7500    0.0000 C   0  0
    6.4779   -6.7191    0.0000 C   0  0
    9.1106   -6.7192    0.0000 C   0  0
    6.4945   -2.2496    0.0000 C   0  0
    6.4938   -1.2496    0.0000 O   0  0
    5.6286   -2.7498    0.0000 O   0  0
    9.0933   -0.7500    0.0000 O   0  0
    5.1962   -0.5000    0.0000 C   0  0
    4.7631   -0.2500    0.0000 C   0  0
    1.2990   -2.2500    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  6
  3  8  1  0
  8  9  2  0
  3 10  1  6
  2 11  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  1  1  0
 14 15  1  6
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 13  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 22 23  1  1
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 24 27  1  0
 24 28  1  0
 21 29  1  6
 29 30  2  0
 29 31  1  0
 20 32  1  1
 18 33  1  1
 13 34  1  6
  1 35  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24573

> <plate>
PLATE 015

> <well>
A6

> <supplier_cmpd_name>
Quillaic Acid

> <ctcr_id>
13379

> <supplier_cmpd_id>
T3371

> <smiles>
[C@]12([C@H]([C@@]([C@H](CC1)O)(C=O)C)CC[C@@]1([C@@H]2CC=C2[C@]1(C[C@H]([C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)O)C)C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Quillaic acid",631-01-6,631016,UNII-69O8E4G02B,UNII69O8E4G02B,CHEBI:8710,69O8E4G02B,"(3beta,4alpha,16alpha)-3,16-Dihydroxy-23-oxoolean-12-en-28-oic acid","(3beta,4alpha,16alpha)3,16Dihydroxy23oxoole
an12en28oic acid","3beta,16alpha-dihydroxy-23-oxoolean-12-en-28-oic acid","3beta,16alphadihydroxy23oxoolean12en28oic acid","EINECS 211-149-8","EINECS 2111498",SCHEMBL867115,CHEMBL260060,Qui,T3371,"Qui
llaic Acid"}

> <pdid>
PD056572

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{101810}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 66 72  0  0  1  0            999 V2000
   -0.0030   -2.9951    0.0000 O   0  0
    1.2935   -3.7495    0.0000 C   0  0  1  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    3.8915   -3.7585    0.0000 O   0  0
    3.8864   -5.2585    0.0000 C   0  0  1  0  0  0
    2.5847   -6.0040    0.0000 C   0  0  2  0  0  0
    1.2883   -5.2495    0.0000 C   0  0  2  0  0  0
   -0.0133   -5.9950    0.0000 O   0  0
    2.5796   -7.5040    0.0000 O   0  0
    5.1851   -6.0107    0.0000 C   0  0
    5.1839   -7.5107    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -2.5981    3.0000    0.0000 C   0  0  2  0  0  0
   -3.8971    3.7500    0.0000 C   0  0  1  0  0  0
   -5.1962    3.0000    0.0000 C   0  0  2  0  0  0
   -5.1962    1.5000    0.0000 C   0  0  1  0  0  0
   -3.8971    0.7500    0.0000 C   0  0
   -6.4952    0.7500    0.0000 O   0  0
   -6.2918    4.0165    0.0000 C   0  0  1  0  0  0
   -7.7605    3.7195    0.0000 C   0  0  1  0  0  0
   -8.2391    2.2970    0.0000 O   0  0
   -9.7102    1.9994    0.0000 C   0  0  1  0  0  0
  -10.1906    0.5784    0.0000 C   0  0  1  0  0  0
  -11.6614    0.2839    0.0000 C   0  0  2  0  0  0
  -12.6519    1.4104    0.0000 C   0  0  1  0  0  0
  -12.1715    2.8314    0.0000 C   0  0  2  0  0  0
  -10.7007    3.1259    0.0000 O   0  0
  -13.1648    3.9565    0.0000 C   0  0
  -14.6360    3.6598    0.0000 O   0  0
  -15.6293    4.7849    0.0000 C   0  0  2  0  0  0
  -15.1490    6.2060    0.0000 O   0  0
  -16.1395    7.3325    0.0000 C   0  0  1  0  0  0
  -17.6103    7.0380    0.0000 C   0  0  2  0  0  0
  -18.0906    5.6169    0.0000 C   0  0  1  0  0  0
  -17.1001    4.4905    0.0000 C   0  0  1  0  0  0
  -17.5805    3.0695    0.0000 O   0  0
  -19.5614    5.3224    0.0000 O   0  0
  -18.6007    8.1644    0.0000 O   0  0
  -15.6560    8.7533    0.0000 C   0  0
  -14.1847    9.0457    0.0000 O   0  0
  -14.1227    1.1160    0.0000 O   0  0
  -12.1418   -1.1371    0.0000 O   0  0
   -9.2002   -0.5481    0.0000 O   0  0
   -8.7557    4.8430    0.0000 C   0  0
   -8.2812    6.2668    0.0000 C   0  0
   -9.2764    7.3903    0.0000 C   0  0
   -8.8019    8.8141    0.0000 C   0  0
   -9.7966    9.9370    0.0000 C   0  0
   -7.8222    9.0144    0.0000 C   0  0
   -7.2841    5.1419    0.0000 C   0  0
   -5.6730    5.3829    0.0000 C   0  0
   -4.1822    5.2166    0.0000 C   0  0
   -3.0830    4.3307    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -2.5981    4.0000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    0.0000    0.0000 C   0  0
    1.2636    2.2496    0.0000 C   0  0
    2.5801   -0.0303    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  6
  6  9  1  1
  5 10  1  6
 10 11  1  0
  3 12  1  6
 13 12  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 19  1  6
 20 21  1  0
 21 22  1  0
 17 22  1  1
 21 23  1  1
 20 24  1  0
 24 25  1  0
 25 26  1  0
 27 26  1  1
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 27  1  0
 31 33  1  1
 33 34  1  0
 35 34  1  1
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 35  1  0
 40 41  1  6
 39 42  1  1
 38 43  1  6
 37 44  1  1
 44 45  1  0
 30 46  1  6
 29 47  1  1
 28 48  1  6
 25 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  3
 52 53  1  0
 52 54  1  0
 25 55  1  6
 24 56  1  1
 56 57  1  0
 57 19  1  0
 19 58  1  6
 18 59  1  0
 59 60  1  0
 15 60  1  1
 18 61  1  1
 16 62  1  0
 62 63  1  0
 63 13  1  0
 16 64  1  1
 14 65  1  0
 14 66  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24574

> <plate>
PLATE 015

> <well>
A7

> <supplier_cmpd_name>
Gypenoside XVII

> <ctcr_id>
12599

> <supplier_cmpd_id>
T3385

> <smiles>
O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO)O[C@@H]1C([C@H]2[C@@]([C@@H]3[C@]([C@]4([C@H]([C@@H](C3)O)[C@@H]([C@@](O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO)O)O)O)
(CCC=C(C)C)C)CC4)C)(CC2)C)(CC1)C)(C)C

> <pd_targets>
{PRKAA2,PRKAB1,PRKAG1,SLCO1B3}

> <pathway_gtopdb>
{Enzyme,Transporter,Kinase,"Electrochemical transporter","Protein Kinase","SLC superfamily of solute carriers","CAMK protein kinase group","SLC21/SLCO family of organic anion transporting polypeptides
","CAMK protein kinase CAMK1 family","CAMK protein kinase AMPK subfamily"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLCO family of organic anion transporting polypeptides"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of steroids","Bile acid and bile salt metabolism","Recycling of bile acids and salts"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Gypenoside XVII",GYPENOSIDE-XVII,GYPENOSIDEXVII,80321-69-3,80321693,"Gynosaponin S",CHEBI:77155,"Ginsenoside XVII",CHEMBL504441,HMS3887K09,HY-N0553,HYN0553,MFCD10566703,s9207,AKOS027251125,ZINC25338
7973,CCG-270587,CCG270587,CS-4163,CS4163,N2767,Y0100,C20736,Q27146716,T3385}

> <pdid>
PD124318

> <targets>
{GSK-3¦Â}

> <classes>
{"PI3K/Akt/mTOR signaling","Stem Cells"}

> <pubchem_cids>
{44584555}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 32 37  0  0  1  0            999 V2000
    4.5778    2.2976    0.0000 C   0  0
    5.0938    1.4410    0.0000 C   0  0
    6.5935    1.4694    0.0000 O   0  0
    4.3672    0.1278    0.0000 O   0  0
    2.8700    0.1000    0.0000 C   0  0  2  0  0  0
    1.9700    1.2900    0.0000 C   0  0  1  0  0  0
    0.4900    0.8100    0.0000 C   0  0  1  0  0  0
   -0.7700    1.5700    0.0000 C   0  0
   -2.0400    0.8500    0.0000 C   0  0
   -2.1000   -0.6500    0.0000 C   0  0  1  0  0  0
   -0.7700   -1.4300    0.0000 C   0  0  2  0  0  0
    0.5200   -0.6300    0.0000 C   0  0  1  0  0  0
    1.9300   -1.1700    0.0000 C   0  0  2  0  0  0
    0.8300   -2.1400    0.0000 O   0  0
   -0.7500   -2.9800    0.0000 C   0  0
   -2.1000   -3.7900    0.0000 C   0  0
   -3.4200   -2.9800    0.0000 C   0  0  1  0  0  0
   -3.4400   -1.4500    0.0000 C   0  0  2  0  0  0
   -4.7900   -0.6500    0.0000 C   0  0
   -6.1600   -1.4700    0.0000 C   0  0
   -6.1100   -3.0200    0.0000 C   0  0  1  0  0  0
   -4.7600   -3.8100    0.0000 C   0  0
   -7.3990   -3.7871    0.0000 O   0  0
   -3.4424    0.0500    0.0000 C   0  0
    0.6615    2.3002    0.0000 C   0  0
    2.4204    2.7216    0.0000 C   0  0
    1.4860    3.8893    0.0000 C   0  0
    2.0325    5.2862    0.0000 O   0  0
    3.5155    5.5114    0.0000 C   0  0
    4.0620    6.9083    0.0000 O   0  0
    4.4520    4.3396    0.0000 C   0  0
    3.9056    2.9427    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10  9  1  1
 10 11  1  0
 11 12  1  0
 12  7  1  0
 12 13  1  0
 13  5  1  0
 13 14  1  1
 12 14  1  1
 11 15  1  6
 15 16  1  0
 17 16  1  6
 17 18  1  0
 18 10  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 21 23  1  1
 18 24  1  1
  7 25  1  1
  6 26  1  1
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 26  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24575

> <plate>
PLATE 015

> <well>
A8

> <supplier_cmpd_name>
Cinobufagin

> <ctcr_id>
11480

> <supplier_cmpd_id>
T3432

> <smiles>
CC(=O)O[C@@H]1[C@@H]([C@]2(CC[C@H]3[C@H]([C@]42[C@@H]1O4)CC[C@H]1[C@@]3(CC[C@@H](C1)O)C)C)c1coc(=O)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Cinobufagin,470-37-1,470371,Cinobufagine,Cino-bufagin,UNII-T9PSN4R8IR,UNIIT9PSN4R8IR,T9PSN4R8IR,CHEBI:80805,C26H34O6,NSC90325,MFCD00056825,"NSC 90325",SCHEMBL642990,CHEMBL250785,AMY40639,HY-N0421,HYN
0421,ZINC4215351,8074AH,NSC-90325,s3224,CCG-208337,CCG208337,CS-3697,CS3697,C3460,N1154,C16,T3432}

> <pdid>
PD011959

> <targets>
{Na+/K+-ATPase,Apoptosis,Autophagy}

> <classes>
{Membrane transporter/Ion channel,Apoptosis,Autophagy}

> <pubchem_cids>
{11969542}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 22 22  0  0  1  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    7.7858   -7.5171    0.0000 O   0  0
    6.4833   -9.7656    0.0000 N   0  0
    7.7808  -10.5183    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8983    0.7459    0.0000 C   0  0
   -2.6030    2.9977    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
  2 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24576

> <plate>
PLATE 015

> <well>
A9

> <supplier_cmpd_name>
Trichostatin A

> <ctcr_id>
4534

> <supplier_cmpd_id>
T6270

> <smiles>
C[C@H](C=C(C)C=CC(=O)NO)C(=O)c1ccc(cc1)N(C)C

> <pd_targets>
{MAPT,HDAC1,HDAC10,HDAC11,HDAC2,HDAC3,HDAC4,HDAC5,HDAC6,HDAC7,HDAC8,HDAC9,HDA106,F3,HDAH,FTL,SIRT6,NCOR2,SMN1,HD1B,ALDH1A1,SF3B3,NCOR1}

> <pathway_gtopdb>
{"Other cytosolic protein","Epigenetic regulator",Enzyme,"Membrane receptor","Unclassified protein","Other nuclear protein",Eraser,Hydrolase,Reader,Oxidoreductase,"Histone deacetylase","Methyl-lysine/
arginine binding protein","HDAC class I","HDAC class IIb","HDAC class IIa","HDAC class IV","HDAC class III","Tudor domain"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{"Neuronal System",Disease,"Signal Transduction","Gene expression (Transcription)","Vesicle-mediated transport","Cell Cycle","DNA Repair","Metabolism of RNA",Metabolism,"Transmission across Chemical S
ynapses","Disorders of Developmental Biology","Signaling by Receptor Tyrosine Kinases","Diseases of signal transduction by growth factor receptors and second messengers","RNA Polymerase II Transcripti
on","Membrane Trafficking",Mitotic,"DNA Double-Strand Break Repair","Metabolism of non-coding RNA","Biological oxidations","Processing of Capped Intron-Containing Pre-mRNA","Neurotransmitter receptors
 and postsynaptic signal transmission","Disorders of Nervous System Development","Signaling by NTRKs","Signaling by NOTCH1 in Cancer","Generic Transcription Pathway","trans-Golgi Network Vesicle Buddi
ng","M Phase","Homology Directed Repair","snRNP Assembly","Phase I - Functionalization of compounds","mRNA Splicing","Activation of NMDA receptors and postsynaptic events","Pervasive developmental dis
orders","Signaling by NTRK1 (TRKA)","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Transcriptional regulation by RUNX2","Golgi Associated Vesicle Biogenesis","Mitotic Metaphase and Anaphase",
"Transcriptional Regulation by TP53","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Ethanol oxidation","mRNA Splicing - Major Pathway","Post NMDA receptor activation ev
ents","Loss of function of MECP2 in Rett syndrome","Nuclear Events (kinase and transcription factor activation)","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","RUNX2 regulates bone develop
ment","Mitotic Anaphase","Regulation of TP53 Activity","Processing of DNA double-strand break ends","Activation of AMPK downstream of NMDARs","Loss of MECP2 binding ability to 5mC-DNA","NGF-stimulated
 transcription","Loss of MECP2 binding ability to the NCoR/SMRT complex","RUNX2 regulates osteoblast differentiation","RUNX2 regulates chondrocyte maturation","Separation of Sister Chromatids","Regula
tion of TP53 Activity through Acetylation"}

> <broad_targets>
{HDAC1,HDAC10,HDAC2,HDAC3,HDAC4,HDAC5,HDAC6,HDAC7,HDAC8,HDAC9}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{MolMap_000049,MolMap000049,MolMap-000049,"MolMap 000049",CBiol_001921,CBiol001921,CBiol-001921,"CBiol 001921",KBioGR_000528,KBioGR000528,KBioGR-000528,"KBioGR 000528",KBioSS_000528,KBioSS000528,KBioS
S-000528,"KBioSS 000528",KBio2_000528,KBio2000528,KBio2-000528,"KBio2 000528",KBio2_003096,KBio2003096,KBio2-003096,"KBio2 003096",KBio2_005664,KBio2005664,KBio2-005664,"KBio2 005664",KBio3_000955,KBi
o3000955,KBio3-000955,"KBio3 000955",KBio3_000956,KBio3000956,KBio3-000956,"KBio3 000956",Bio1_000207,Bio1000207,Bio1-000207,"Bio1 000207",Bio1_000696,Bio1000696,Bio1-000696,"Bio1 000696",Bio1_001185,
Bio1001185,Bio1-001185,"Bio1 001185",Bio2_000434,Bio2000434,Bio2-000434,"Bio2 000434",Bio2_000914,Bio2000914,Bio2-000914,"Bio2 000914",SMP1_000303,SMP1000303,SMP1-000303,"SMP1 000303",NCGC00162453-10,
NCGC0016245310,Q27164914,T6270,"Trichostatin A","TRICHOSTATIN A"}

> <pdid>
PD006326

> <targets>
{"HDAC Inhibitors"}

> <classes>
{}

> <pubchem_cids>
{105115}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 20 21  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3032   -3.7490    0.0000 O   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0  1  0  0  0
   -1.3092    5.2494    0.0000 C   0  0  1  0  0  0
   -2.6108    5.9949    0.0000 C   0  0  1  0  0  0
   -3.9073    5.2404    0.0000 C   0  0  1  0  0  0
   -3.9021    3.7404    0.0000 C   0  0  2  0  0  0
   -2.6005    2.9949    0.0000 O   0  0
   -5.2008    2.9882    0.0000 C   0  0
   -6.5013    3.7355    0.0000 O   0  0
   -5.2089    5.9859    0.0000 O   0  0
   -2.6160    7.4949    0.0000 O   0  0
   -0.0128    6.0039    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  3  9  1  0
 10  9  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 14 16  1  6
 16 17  1  0
 13 18  1  1
 12 19  1  1
 11 20  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24577

> <plate>
PLATE 015

> <well>
A10

> <supplier_cmpd_name>
Helicid

> <ctcr_id>
11771

> <supplier_cmpd_id>
T3428

> <smiles>
c1cc(ccc1C=O)O[C@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)CO)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Helicide,Helicid,80154-34-3,80154343,Hilicidum,"4-FORMYLPHENYL B-D-ALLOPYRANOSIDE","4FORMYLPHENYL BDALLOPYRANOSIDE",CHEMBL201358,4-(BETA-D-ALLOPYRANOSYLOXY)-BENZALDEHYDE,4(BETADALLOPYRANOSYLOXY)BENZA
LDEHYDE,"4-Formylphenyl beta-D-Allopyranoside","4Formylphenyl betaDAllopyranoside","Benzaldehyde, 4-(b-D-allopyranosyloxy)-","Benzaldehyde, 4(bDallopyranosyloxy)","Helicid,(S)",SCHEMBL17822698,HMS3885
A,T3428}

> <pdid>
PD087301

> <targets>
{PXR}

> <classes>
{Others}

> <pubchem_cids>
{12896796}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    5.2029   -2.9932    0.0000 O   0  0
    5.2003   -1.4932    0.0000 C   0  0
    6.4983   -0.7414    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11  6  1  0
 11 12  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24578

> <plate>
PLATE 015

> <well>
A11

> <supplier_cmpd_name>
3-(2-Hydroxyphenyl)propionic acid

> <ctcr_id>
12151

> <supplier_cmpd_id>
T4892

> <smiles>
OC(=O)CCC1=CC=CC=C1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{9578,"3-(2-hydroxyphenyl)propanoic acid","3(2hydroxyphenyl)propanoic acid",495-78-3,495783,"3-(2-Hydroxyphenyl)propionic acid","3(2Hydroxyphenyl)propionic acid","Melilotic acid",melilotate,"Benzenepr
opanoic acid, 2-hydroxy-","Benzenepropanoic acid, 2hydroxy","2-hydroxybenzenepropanoic acid","2hydroxybenzenepropanoic acid","o-Hydroxyphenylpropionic acid","oHydroxyphenylpropionic acid","3-(o-Hydrox
yphenyl) propionic acid","3(oHydroxyphenyl) propionic acid",T4892}

> <pdid>
PD098697

> <targets>
{"Human Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{873}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 43 46  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3070   -5.2502    0.0000 C   0  0
    0.0093   -6.0025    0.0000 O   0  0
    2.6078   -5.9988    0.0000 C   0  0
    2.6131   -7.4988    0.0000 C   0  0
    3.9147   -8.2443    0.0000 C   0  0
    5.2112   -7.4898    0.0000 C   0  0
    5.2060   -5.9898    0.0000 C   0  0
    3.9044   -5.2443    0.0000 C   0  0
    3.8992   -3.7443    0.0000 O   0  0
    6.5031   -5.2349    0.0000 C   0  0  1  0  0  0
    7.8060   -5.9783    0.0000 C   0  0  1  0  0  0
    9.1012   -5.2218    0.0000 C   0  0  2  0  0  0
    9.0936   -3.7218    0.0000 C   0  0  1  0  0  0
    7.7908   -2.9783    0.0000 C   0  0  2  0  0  0
    6.4956   -3.7349    0.0000 O   0  0
    7.7863   -1.4775    0.0000 C   0  0
    9.0827   -0.7228    0.0000 O   0  0
   10.3889   -2.9652    0.0000 O   0  0
   10.4040   -5.9652    0.0000 O   0  0
    7.8136   -7.4783    0.0000 O   0  0
    6.5128   -8.2353    0.0000 O   0  0
    4.8966   -9.3521    0.0000 C   0  0  1  0  0  0
    4.4219  -10.7750    0.0000 C   0  0  1  0  0  0
    5.4168  -11.8975    0.0000 C   0  0  2  0  0  0
    6.8864  -11.5972    0.0000 C   0  0  1  0  0  0
    7.3611  -10.1743    0.0000 C   0  0  2  0  0  0
    6.3662   -9.0517    0.0000 O   0  0
    8.8322   -9.8768    0.0000 C   0  0
    9.8255  -11.0007    0.0000 O   0  0
    7.8814  -12.7197    0.0000 O   0  0
    4.9421  -13.3204    0.0000 O   0  0
    2.9523  -11.0754    0.0000 O   0  0
    2.6009   -8.9681    0.0000 O   0  0
    1.3167   -8.2533    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 11  1  0
 16 17  2  0
 18 15  1  6
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 22 24  1  6
 24 25  1  0
 21 26  1  1
 20 27  1  6
 19 28  1  1
 14 29  1  0
 30 13  1  6
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 30  1  0
 34 36  1  6
 36 37  1  0
 33 38  1  1
 32 39  1  6
 31 40  1  1
 13 41  1  0
 12 42  1  0
  3 43  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24579

> <plate>
PLATE 015

> <well>
B2

> <supplier_cmpd_name>
Hydroxysafflor yellow A

> <ctcr_id>
12789

> <supplier_cmpd_id>
T3674

> <smiles>
c1cc(ccc1/C=C/C(=O)C1=C(C(C(=C(C1=O)[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Hydroxysafflor Yellow A",78281-02-4,78281024,146087-19-6,146087196,T3674,"Hydroxysafflor yellow A"}

> <pdid>
PD011953

> <targets>
{TGF¦Â}

> <classes>
{"Stem Cells"}

> <pubchem_cids>
{91884958}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 28 30  0  0  1  0            999 V2000
   -1.4188  -10.5751    0.0000 C   0  0
   -1.8661   -9.1434    0.0000 C   0  0
   -3.3298   -8.8154    0.0000 C   0  0
   -0.8500   -8.0388    0.0000 C   0  0
   -1.2977   -6.6063    0.0000 C   0  0
   -0.2816   -5.5018    0.0000 C   0  0
   -0.7292   -4.0692    0.0000 C   0  0
   -2.1929   -3.7413    0.0000 C   0  0
    0.2851   -2.9666    0.0000 C   0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 C   0  0
    5.1925    3.0071    0.0000 C   0  0
    6.4915    3.7571    0.0000 C   0  0
    7.7905    3.0072    0.0000 O   0  0
    6.4914    5.2571    0.0000 C   0  0
    5.1924    6.0071    0.0000 C   0  0
    3.8933    5.2570    0.0000 C   0  0
    2.5943    6.0070    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 16  1  0
 22 23  2  0
 13 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27  9  1  0
 27 12  1  0
 27 28  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24580

> <plate>
PLATE 015

> <well>
B3

> <supplier_cmpd_name>
Vitamin D3

> <ctcr_id>
7879

> <supplier_cmpd_id>
T1135

> <smiles>
CC(C)CCCC(C)C1CCC2\C(=C\C=C\3/CC(O)CCC3=C)\CCC[C@]12C

> <pd_targets>
{MAPT,ALDH1A1,FTL,HSPD1,HSPE1,HPGD,CYP3A4,GROES,GROL,RORC,ALOX15,HSD17B10,GLRA1,VDR,CDC25A}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,"Unclassified protein","Transcription factor","Ion channel",Oxidoreductase,"Cytochrome P450","Nuclear receptor",Protease,"Ligand-gated ion channel","Cytochrome P450 f
amily 3","Nuclear hormone receptor subfamily 1","Cysteine protease","Glycine receptor","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group F","Cysteine protease CA clan","Nuclear h
ormone receptor subfamily 1 group I","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group F member 3","Cysteine protease C1A family","Nuclear hormone receptor subfamily 1 group I member 1
",Phosphatase,"Protein Phosphatase","Serine/threonine/tyrosine protein phosphatase"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Eicosanoid turnover","Cytochrome P450","Nuclear hormone receptors","Ligand-gated ion channels","Prostaglandin synthases","CYP3 family","1F. Retinoic acid-related orp
hans",Lipoxygenases,"Glycine receptors","1I. Vitamin D receptor-like receptors"}

> <pathway_reactome>
{"Neuronal System",Metabolism,"Vesicle-mediated transport","Gene expression (Transcription)","Metabolism of proteins","Transmission across Chemical Synapses","Biological oxidations","Membrane Traffick
ing","Metabolism of lipids","RNA Polymerase II Transcription","Metabolism of amino acids and derivatives","Post-translational protein modification","Neurotransmitter receptors and postsynaptic signal 
transmission","Phase I - Functionalization of compounds","trans-Golgi Network Vesicle Budding","Biosynthesis of specialized proresolving mediators (SPMs)","Generic Transcription Pathway","Branched-cha
in amino acid catabolism",SUMOylation,"Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","Golgi Associated Vesicle Biogenesis","Biosynthesis of DHA-derived SPMs","Transcription
al regulation by RUNX3","Biosynthesis of DPA-derived SPMs","SUMO E3 ligases SUMOylate target proteins","Post NMDA receptor activation events","Biosynthesis of D-series resolvins","Biosynthesis of mare
sins","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of DPAn-3 SPMs","SUMOylation of intracellular receptors","Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-lik
e SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins","Cell Cycle","Cell Cycle Checkpoints","G1/S DNA Damage Checkpoints","p53-Independent G1/S DNA damage checkpoint","p53-Independent DNA 
Damage Response","Ubiquitin Mediated Degradation of Phosphorylated Cdc25A"}

> <broad_targets>
{VDR}

> <broad_moa>
{}

> <synonyms>
{RDK3279381000101,BRD-K32793810-001-01-5,BRDK32793810001015,S4063,"Vitamin D3"}

> <pdid>
PD001560

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{129009980}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 40 44  0  0  1  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -7.7942    1.5000    0.0000 O   0  0
   -7.7949   -1.5004    0.0000 C   0  0  1  0  0  0
   -7.7974   -3.0005    0.0000 C   0  0  1  0  0  0
   -9.0976   -3.7484    0.0000 C   0  0  2  0  0  0
  -10.3954   -2.9963    0.0000 C   0  0  1  0  0  0
  -10.3931   -1.4963    0.0000 C   0  0  2  0  0  0
   -9.0928   -0.7484    0.0000 O   0  0
  -11.6932   -0.7465    0.0000 C   0  0
  -12.9930   -1.4967    0.0000 O   0  0
  -14.2931   -0.7469    0.0000 C   0  0  1  0  0  0
  -15.6455   -1.3658    0.0000 C   0  0  1  0  0  0
  -16.6474   -0.2495    0.0000 C   0  0  2  0  0  0
  -15.8954    1.0483    0.0000 C   0  0
  -14.4287    0.7342    0.0000 O   0  0
  -17.2328   -1.6170    0.0000 C   0  0
  -16.6466   -2.4272    0.0000 O   0  0
  -17.5078    0.9792    0.0000 O   0  0
  -15.8492   -2.3449    0.0000 O   0  0
  -11.6957   -3.7443    0.0000 O   0  0
   -9.1000   -5.2484    0.0000 O   0  0
   -6.4995   -3.7526    0.0000 O   0  0
   -5.1962   -3.0000    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17  6  1  0
 14 18  1  0
 19 13  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 23 25  1  1
 25 26  1  0
 27 26  1  1
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 27  1  0
 29 32  1  0
 32 33  1  0
 29 34  1  6
 28 35  1  6
 22 36  1  6
 21 37  1  1
 20 38  1  6
 12 39  1  0
  4 40  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24581

> <plate>
PLATE 015

> <well>
B4

> <supplier_cmpd_name>
polygalaxanthone III

> <ctcr_id>
13058

> <supplier_cmpd_id>
T3696

> <smiles>
COc1c(cc2c(c1)c(=O)c1c(c(c(cc1o2)O)[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]1[C@@H]([C@](CO1)(CO)O)O)O)O)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Polygalaxanthone III",162857-78-5,162857785,UNII-SY43GUR3DE,UNIISY43GUR3DE,SY43GUR3DE,HY-N1407,HYN1407,C25H28O15,s9241,ZINC85531601,AKOS032946068,CCG-270082,CCG270082,CS-0016828,CS0016828,FT-0772736
,FT0772736,N2241,Y0164,T3696,"polygalaxanthone III"}

> <pdid>
PD065365

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{11169063}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 45 49  0  0  1  0            999 V2000
    3.0770    4.9328    0.0000 C   0  0
    1.7835    5.6922    0.0000 O   0  0
    3.0657    3.4320    0.0000 O   0  0
    1.7600    2.6900    0.0000 C   0  0  1  0  0  0
    0.5500    3.3700    0.0000 O   0  0
   -0.6400    2.7300    0.0000 C   0  0  2  0  0  0
   -0.6400    1.2900    0.0000 C   0  0  2  0  0  0
   -1.9449    0.5502    0.0000 O   0  0
    0.6300    0.5300    0.0000 C   0  0  1  0  0  0
    0.5600   -1.1200    0.0000 O   0  0
   -0.7300   -1.8900    0.0000 C   0  0
   -2.0345   -1.1495    0.0000 O   0  0
   -0.7300   -3.3600    0.0000 C   0  0
   -1.8900   -3.9800    0.0000 C   0  0
   -5.2800   -1.9900    0.0000 C   0  0
   -6.4100   -2.6500    0.0000 C   0  0
   -7.5000   -2.0000    0.0000 C   0  0
   -8.8043   -2.7408    0.0000 O   0  0
   -7.5000   -0.7500    0.0000 C   0  0
   -6.4100   -0.1200    0.0000 C   0  0
   -5.2800   -0.7300    0.0000 C   0  0
   -3.8600    0.2200    0.0000 C   0  0
   -2.5369   -0.4867    0.0000 O   0  0
   -3.8600    2.6100    0.0000 O   0  0
   -1.8900    3.4700    0.0000 C   0  0
   -8.7992   -0.0003    0.0000 O   0  0
   -6.4168   -4.1500    0.0000 O   0  0
   -1.8900   -5.2100    0.0000 C   0  0
   -3.1632   -6.0030    0.0000 O   0  0
   -0.7300   -5.7800    0.0000 C   0  0
    0.3000   -5.1800    0.0000 C   0  0
    0.3000   -3.9300    0.0000 C   0  0
    1.6005   -5.9275    0.0000 O   0  0
   -0.6770   -7.2791    0.0000 O   0  0
    1.7400    1.3400    0.0000 C   0  0  2  0  0  0
    3.0721    0.6505    0.0000 O   0  0
    4.3820    5.6742    0.0000 C   0  0
    4.3955    7.1742    0.0000 C   0  0
    5.7012    7.9125    0.0000 C   0  0
    6.9935    7.1509    0.0000 C   0  0
    6.9800    5.6509    0.0000 C   0  0
    5.6743    4.9126    0.0000 C   0  0
    8.2723    4.8893    0.0000 O   0  0
    8.2992    7.8892    0.0000 O   0  0
    5.7147    9.4124    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  4  3  1  6
  4  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25  6  1  0
 19 26  1  0
 16 27  1  0
 14 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  2  0
 32 13  1  0
 31 33  1  0
 30 34  1  0
  9 35  1  0
 35  4  1  0
 35 36  1  1
  1 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 37  1  0
 41 43  1  0
 40 44  1  0
 39 45  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24582

> <plate>
PLATE 015

> <well>
B5

> <supplier_cmpd_name>
Corilagin

> <ctcr_id>
13100

> <supplier_cmpd_id>
T3795

> <smiles>
C(=O)(O[C@H]1O[C@@H]2[C@H](O)[C@@H](OC(=O)c3c(c4c(c(O)c(cc4C(=O)OC2)O)O)c(O)c(c(c3)O)O)[C@@H]1O)c1cc(c(c(c1)O)O)O

> <pd_targets>
{SQLE,RAD52,TOP1,PRKCA,PRKCB,PRKCD,PRKCE,PRKCG,PRKCH,PRKCQ,PRKCZ,PRKCI,PRKD1,PRKD3}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein",Oxidoreductase,Isomerase,Kinase,"Protein Kinase","AGC protein kinase group","AGC protein kinase PKC family","AGC protein kinase PKC alpha subfamily"}

> <pathway_chembl>
{Enzymes,"Lanosterol biosynthesis pathway","DNA topoisomerases"}

> <pathway_reactome>
{Metabolism,"DNA Repair","Metabolism of proteins","Metabolism of lipids","DNA Double-Strand Break Repair","Post-translational protein modification","Metabolism of steroids","Homology Directed Repair",
SUMOylation,"Regulation of cholesterol biosynthesis by SREBP (SREBF)","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","SUMO E3 ligases SUMOylate target proteins","Activat
ion of gene expression by SREBF (SREBP)","HDR through Single Strand Annealing (SSA)","SUMOylation of DNA replication proteins"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{UNII-62LOS9TW6D,UNII62LOS9TW6D,62LOS9TW6D,23094-69-1,23094691,T3795,Corilagin}

> <pdid>
PD018621

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{72710702}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 61 69  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.2503   -0.4635    0.0000 C   0  0
   -3.6769    0.0000    0.0000 C   0  0
   -3.6769    1.5000    0.0000 C   0  0
   -2.2503    1.9635    0.0000 O   0  0
   -5.1013    1.9635    0.0000 C   0  0
   -5.9830    0.7500    0.0000 C   0  0
   -5.1013   -0.4635    0.0000 C   0  0
   -5.6966   -1.8378    0.0000 C   0  0
   -7.1878   -1.9998    0.0000 C   0  0
   -8.0737   -0.7894    0.0000 C   0  0
   -7.4684    0.5831    0.0000 C   0  0
   -8.3543    1.7936    0.0000 C   0  0
   -9.8456    1.6316    0.0000 C   0  0
  -10.4509    0.2591    0.0000 C   0  0
   -9.5650   -0.9513    0.0000 C   0  0
  -10.1703   -2.3238    0.0000 C   0  0
  -11.6616   -2.4857    0.0000 C   0  0
  -12.5475   -1.2753    0.0000 C   0  0
  -11.9421    0.0971    0.0000 C   0  0
  -14.0398   -1.4343    0.0000 O   0  0
  -14.9245   -0.2219    0.0000 C   0  0
  -16.4163   -0.3787    0.0000 C   0  0
  -17.2980    0.8349    0.0000 C   0  0
  -16.6879    2.2052    0.0000 C   0  0
  -15.1962    2.3620    0.0000 C   0  0
  -14.3145    1.1485    0.0000 O   0  0
  -14.5829    3.7318    0.0000 C   0  0
  -13.0909    3.8866    0.0000 O   0  0
  -17.5676    3.4212    0.0000 O   0  0
  -16.9553    4.7914    0.0000 C   0  0
  -17.8327    6.0080    0.0000 C   0  0
  -17.2179    7.3762    0.0000 C   0  0
  -15.7256    7.5279    0.0000 C   0  0
  -14.8481    6.3114    0.0000 C   0  0
  -15.4629    4.9431    0.0000 O   0  0
  -13.3558    6.4630    0.0000 C   0  0
  -15.1108    8.8961    0.0000 O   0  0
  -18.0954    8.5928    0.0000 O   0  0
  -19.3250    5.8564    0.0000 O   0  0
  -18.7898    0.6780    0.0000 O   0  0
  -17.0296   -1.7485    0.0000 O   0  0
  -18.5224   -1.9032    0.0000 C   0  0
  -19.1374   -3.2714    0.0000 C   0  0
  -20.6297   -3.4230    0.0000 C   0  0
  -21.5072   -2.2064    0.0000 C   0  0
  -20.8923   -0.8382    0.0000 C   0  0
  -19.4000   -0.6866    0.0000 O   0  0
  -21.7698    0.3784    0.0000 C   0  0
  -22.9995   -2.3580    0.0000 O   0  0
  -21.2446   -4.7912    0.0000 O   0  0
  -18.2600   -4.4880    0.0000 O   0  0
   -8.6791   -2.1618    0.0000 C   0  0
   -4.0918   -1.5729    0.0000 C   0  0
   -1.8129   -1.8983    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 15  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
 30 32  1  0
 32 33  1  0
 29 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 35  1  0
 39 41  1  0
 38 42  1  0
 37 43  1  0
 36 44  1  0
 28 45  1  0
 27 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 47  1  0
 51 53  1  0
 50 54  1  0
 49 55  1  0
 48 56  1  0
 20 57  1  0
 12 58  1  0
  6 59  1  0
  5 60  1  0
 60 61  1  0
 61  2  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24583

> <plate>
PLATE 015

> <well>
B6

> <supplier_cmpd_name>
Polyphyllin I

> <ctcr_id>
7827

> <supplier_cmpd_id>
T3895

> <smiles>
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)OC1

> <pd_targets>
{CXCR3,SLCO1B3}

> <pathway_gtopdb>
{"Membrane receptor",Transporter,"Family A G protein-coupled receptor","Electrochemical transporter","Peptide receptor (family A GPCR)","SLC superfamily of solute carriers","Chemokine receptor","SLC21
/SLCO family of organic anion transporting polypeptides","CXC chemokine receptor"}

> <pathway_chembl>
{Receptors,Transporters,"G protein-coupled receptors","SLC superfamily of solute carriers","Chemokine receptors","SLCO family of organic anion transporting polypeptides"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Signaling by GPCR","Metabolism of lipids","GPCR ligand binding","Metabolism of steroids","Class A/1 (Rhodopsin-like receptors)","Bile acid and bile salt metabolism",
"Peptide ligand-binding receptors","Recycling of bile acids and salts","Chemokine receptors bind chemokines"}

> <broad_targets>
{CXCR3}

> <broad_moa>
{"apoptosis stimulant"}

> <synonyms>
{905760,19057-60-4,19057604,CHEMBL4303704,SW222232-1,SW2222321,BRD-K37723606-001-01-5,BRDK37723606001015,T3895,T6473,S2379,"Polyphyllin I",Dioscin}

> <pdid>
PD012045

> <targets>
{Akt,Apoptosis,Autophagy,JNK,mTOR,PDK-1}

> <classes>
{Apoptosis,Autophagy,MAPK/ERK Pathway,PI3K/Akt/mTOR}

> <pubchem_cids>
{129010051}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 33 36  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0  1  0  0  0
   -5.1953    1.5031    0.0000 O   0  0
   -5.1932    3.0039    0.0000 C   0  0
   -3.8929    3.7516    0.0000 O   0  0
   -6.4914    3.7570    0.0000 C   0  0
   -6.4915    5.2570    0.0000 C   0  0
   -7.7905    6.0070    0.0000 C   0  0
   -7.7905    7.5070    0.0000 O   0  0
   -9.0896    5.2570    0.0000 C   0  0
  -10.3886    6.0071    0.0000 O   0  0
   -9.0896    3.7570    0.0000 C   0  0
  -10.3886    3.0071    0.0000 O   0  0
   -7.7906    3.0070    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -5.1993   -3.0005    0.0000 C   0  0
   -6.4995   -3.7484    0.0000 C   0  0
   -6.5019   -5.2484    0.0000 O   0  0
   -7.7973   -2.9964    0.0000 C   0  0
   -9.0976   -3.7443    0.0000 O   0  0
   -7.7950   -1.4964    0.0000 C   0  0
   -9.0928   -0.7443    0.0000 O   0  0
   -6.4947   -0.7484    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 12  1  0
  8 21  1  0
 21 22  1  0
 22 23  1  0
 23  6  1  0
 23 24  2  0
 24  2  1  0
 21 25  1  6
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 33 25  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24584

> <plate>
PLATE 015

> <well>
B7

> <supplier_cmpd_name>
(-)-Gallocatechin gallate

> <ctcr_id>
1029

> <supplier_cmpd_id>
T3807

> <smiles>
Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c4cc(O)c(O)c(O)c4

> <pd_targets>
{PGD,CREBBP,HSPD1,HSPE1,RAD52,FABG,MET,MAPT,POS-1,DYRK1A,APP,KAT2B,REP,POL,FABI,BCL2,MMP14,POLB,ZWF1,RECQL,GAA,BACE1,TERT,PIN1,KAT5,TTR,GROES,GROL,STAT1,SQLE,MMP2,ELANE,TDP1,PKM,FASN,PTGES,CNR1,PSMB5,
FABZ,MEX-5,KMT2A,MEN1,EP300,TST,ATP2A1,CNR2,KDM4E,TGR,FFP,MAPK14,MMP7,ALD,DPP4,MAPKAPK5,ABCB1,NS3,DNMT1,PGAM1,HSP90AB1,APEX1,CYP3A4,HSD17B10,KCNH2,MAPK1,BLM,GALK1,ALDH1A1,ALOX15,USP2,HPGD}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other cytosolic protein","Other nuclear protein","Transcription factor","Membrane receptor","Ion channel","Secreted protein","Unclassified protein",Transporter,Oxidored
uctase,Writer,Kinase,Transferase,Hydrolase,"Other ion channel",Protease,Isomerase,Reader,"Family A G protein-coupled receptor","Primary active transporter",Eraser,"Histone acetyltransferase","Protein 
Kinase","Miscellaneous ion channel","Metallo protease","Aspartic protease","Methyl-lysine/arginine binding protein","Serine protease","Small molecule receptor (family A GPCR)","Threonine protease",Bro
modomain,"P-type ATPase","Lysine demethylase","ATP-binding cassette","DNA methyltransferase","p300/CBP family","TK protein kinase group","CMGC protein kinase group","GNAT family","Bcl-2 family","Metal
lo protease MAM clan","Aspartic protease AA clan",Chromodomain,"Serine protease PA clan","Lipid-like ligand receptor (family A GPCR)","Threonine protease PBT clan","Calcium ATPase","Jumonji domain-con
taining","Serine protease SC clan","CAMK protein kinase group","ABCB subfamily","Tyrosine protein kinase Met family","CMGC protein kinase DYRK family","Metallo protease M10A subfamily","Aspartic prote
ase A1A subfamily","Serine protease S1A subfamily","Cannabinoid receptor","Threonine protease T1A subfamily","CMGC protein kinase MAPK family","Serine protease S9B subfamily","CAMK protein kinase MAPK
APK family","CMGC protein kinase Dyrk1 subfamily","CMGC protein kinase p38 subfamily","CAMK protein kinase MAPKAPK subfamily","Cytochrome P450","Voltage-gated ion channel","Cytochrome P450 family 3","
Potassium channels","Cysteine protease","Cytochrome P450 family 3A","Voltage-gated potassium channel","Cysteine protease CA clan","Cytochrome P450 3A4","Cysteine protease C19 family","CMGC protein kin
ase ERK1"}

> <pathway_chembl>
{"Other protein targets",Receptors,Enzymes,Transporters,"Bromodomain-containing proteins","Catalytic receptors","Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","Anti-infective targets","B-cell ly
mphoma 2 (Bcl-2) protein family","Peptidases and proteinases","3.2.1.- Glycosidases","Peptidyl-prolyl cis/trans isomerases",Transthyretin,"Lanosterol biosynthesis pathway","2.7.1.40 Pyruvate kinases",
"2.3.1.-  Acyltransferases","Eicosanoid turnover","G protein-coupled receptors","P-type ATPases","ATP-binding cassette transporter family","2.1.1.- Methyltransferases","Non-enzymatic BRD containing pr
oteins","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","2.3.1.48 Histone acetyltransferases (HATs)","Viral protein targets","MA: Metallo (M) Peptidases","AA: Aspartic (A) Peptidase
s","PA: Serine (S) Peptidases","Prostaglandin synthases","Cannabinoid receptors","PB: Threonine (T) Peptidases","P2A P-type ATPases: Ca<sup>2+</sup>-ATPases","1.14.11.- Histone demethylases","SC: Seri
ne (S) Peptidases","CAMK: Calcium/calmodulin-dependent protein kinases","ABCB subfamily","TK: Tyrosine kinase","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Coronavir
us (CoV) proteins","M10: Matrix metallopeptidase","A1: Pepsin","S1: Chymotrypsin","T1: Proteasome","Mitogen-activated protein kinases (MAP kinases)","S9: Prolyl oligopeptidase","MAPK-Activated Protein
 Kinase (MAPKAPK) family","Receptor tyrosine kinases (RTKs)","Dyrk1 subfamily","p38 subfamily","MAPKAPK subfamily","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Heat shock proteins","
Ion channels","Cytochrome P450","Voltage-gated ion channels","CYP3 family","Potassium channels",Lipoxygenases,"CA: Cysteine (C) Peptidases","Voltage-gated potassium channels","C19: Ubiquitin-specific 
protease","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","DNA Repair","Developmental Biology","Neuronal System","Cell Cycle","Immune System",Disease,"Extracellular matrix organization","Metabolism of proteins","
Signal Transduction",Hemostasis,"Metabolism of carbohydrates","RNA Polymerase II Transcription","DNA Double-Strand Break Repair","Nervous system development","Transmission across Chemical Synapses",Mi
totic,"Innate Immune System","Diseases of signal transduction by growth factor receptors and second messengers","Infectious disease","Degradation of the extracellular matrix","Base Excision Repair","D
iseases of metabolism","Amyloid fiber formation","Chromosome Maintenance","Signaling by GPCR","Metabolism of lipids","Metabolism of amino acids and derivatives","Platelet homeostasis","Signaling by Nu
clear Receptors","Peptide hormone metabolism","Abacavir transport and metabolism","Post-translational protein modification","Pentose phosphate pathway","Generic Transcription Pathway","Homology Direct
ed Repair","Axon guidance","Neurotransmitter receptors and postsynaptic signal transmission","Mitotic G1 phase and G1/S transition","Toll-like Receptor Cascades","Signaling by NOTCH1 in Cancer","SARS-
CoV Infections","Nucleotide-binding domain","leucine rich repeat containing receptor (NLR) signaling pathways","Activation of Matrix Metalloproteinases","Resolution of Abasic Sites (AP sites)","Diseas
es of carbohydrate metabolism","Telomere Maintenance","GPCR downstream signalling","Signaling by FGFR in disease","Metabolism of steroids","Complement cascade","Nonhomologous End-Joining (NHEJ)","Gluc
ose metabolism","Fatty acid metabolism","Regulation of mitotic cell cycle","Sulfur amino acid metabolism","Platelet calcium homeostasis","ESR-mediated signaling","Incretin synthesis",secretion,"and in
activation","Abacavir transmembrane transport",SUMOylation,"Transcriptional Regulation by TP53","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Semaphorin interactions",
"Activation of NMDA receptors and postsynaptic events","G0 and Early G1","Toll Like Receptor 5 (TLR5) Cascade","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","SARS-CoV-2 Infection",Inflammasom
es,"Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Glycogen storage diseases","Extension of Telomeres","G alpha (i) signalling events","Signaling by FGFR1 in disease","
Regulation of cholesterol biosynthesis by SREBP (SREBF)","EPH-Ephrin signaling","Regulation of Complement cascade",Glycolysis,"Arachidonic acid metabolism","APC/C-mediated degradation of cell cycle pr
oteins","Degradation of cysteine and homocysteine","Reduction of cytosolic Ca++ levels","Extra-nuclear estrogen signaling",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)","SUMO E3 liga
ses SUMOylate target proteins",Gluconeogenesis,"TP53 Regulates Transcription of Cell Death Genes","HDR through Single Strand Annealing (SSA)","Sema4D in semaphorin signaling","Post NMDA receptor activ
ation events","MyD88 cascade initiated on plasma membrane","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","SARS-CoV-2 Genome Replication and Transcription","The NLRP1 inflammasome","PCNA-De
pendent Long Patch Base Excision Repair","Glycogen storage disease type II (GAA)","Telomere Extension By Telomerase","Regulation of TP53 Activity","HDR through Homologous Recombination (HRR)","Visual 
phototransduction","FGFR1 mutant receptor activation","Activation of gene expression by SREBF (SREBP)","EPH-ephrin mediated repulsion of cells","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)"
,"Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Sulfide oxidation to sulfate","SUMOylation of DNA methylation proteins","TP53 Regulates Transcription of Genes Involved
 in Cytochrome C Release","Sema4D mediated inhibition of cell attachment and migration","Activation of AMPK downstream of NMDARs","TAK1 activates NFkB by phosphorylation and activation of IKKs complex
","Replication of the SARS-CoV-2 genome","Regulation of TP53 Activity through Acetylation","Homologous DNA Pairing and Strand Exchange","The canonical retinoid cycle in rods (twilight vision)","Signal
ing by cytosolic FGFR1 fusion mutants","APC/C:Cdc20 mediated degradation of mitotic proteins","MAP kinase activation","Regulation of TP53 Activity through Phosphorylation","PI5P Regulates TP53 Acetyla
tion","Presynaptic phase of homologous DNA pairing and strand exchange","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","MAPK targets/ Nuclear
 events mediated by MAP kinases","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","Activation of the AP-1 family of transcription factors","Mitotic G2-G2/M phases","G2/M Transition","The role of
 GTSE1 in G2/M progression after G2 checkpoint","Muscle contraction","Cardiac conduction","Biological oxidations","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain amino acid
 catabolism","Phase 3 - rapid repolarisation","Diseases of glycosylation","Phase I - Functionalization of compounds","Biosynthesis of DHA-derived SPMs","Diseases associated with glycosylation precurso
r biosynthesis","Ethanol oxidation","Biosynthesis of DPA-derived SPMs","Biosynthesis of maresins","Defective GALK1 can cause Galactosemia II (GALCT2)","Biosynthesis of DPAn-3 SPMs","Biosynthesis of D-
series resolvins","Biosynthesis of maresin-like SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins","Regulation of TP53 Expression and Degradation","Regulation of TP53 Degradation","ERK/MA
PK targets","ERKs are inactivated"}

> <broad_targets>
{ELANE,EP300,FASN,KAT2B,MMP14,MMP2}

> <broad_moa>
{"bacterial DNA gyrase inhibitor"}

> <synonyms>
{"(-)-Epigallocatechin gallate","()Epigallocatechin gallate",EGCG,"Epigallocatechin gallate",989-51-5,989515,"Epigallocatechin 3-gallate","Epigallocatechin 3gallate",Epigallocatechin-3-gallate,Epigall
ocatechin3gallate,"Tea catechin",(-)-Epigallocatechin-3-o-gallate,()Epigallocatechin3ogallate,Epigallocatechin-3-monogallate,Epigallocatechin3monogallate,Teavigo,"(-)-Epigallocatechol galla","()Epigal
locatechol galla",T3807,T2988,S2250,SAM001247031,210239,"(-)-Gallocatechin gallate","(-)-Epigallocatechin Gallate","epigallocatechin-3-monogallate
((-)-Epigallocatechin Gallate)",CPD000449288,EPIGALLOCATECHIN-3-MONOGALLATE}

> <pdid>
PD002148

> <targets>
{"DNA Methyltransferase",HER2,Telomerase,EGFR,"Fatty Acid Synthase",Autophagy,"Endogenous Metabolite",Ferroptosis,HIV,"Mitochondrial Metabolism","Reactive Oxygen Species"}

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

> <pubchem_cids>
{65064}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 30 32  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 O   0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 O   0  0
   -1.3070   -5.2502    0.0000 C   0  0  2  0  0  0
   -0.0079   -6.0003    0.0000 O   0  0
   -0.0080   -7.5003    0.0000 C   0  0
   -1.3070   -8.2503    0.0000 C   0  0  1  0  0  0
   -2.6060   -7.5003    0.0000 C   0  0  1  0  0  0
   -2.6060   -6.0003    0.0000 C   0  0  1  0  0  0
   -3.9051   -5.2503    0.0000 O   0  0
   -3.9051   -8.2503    0.0000 O   0  0
   -1.3071   -9.7503    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
    2.6003    1.4978    0.0000 O   0  0
    3.8990    0.7455    0.0000 C   0  0
    5.2003    1.4932    0.0000 C   0  0
    6.4990    0.7410    0.0000 C   0  0
    7.8003    1.4887    0.0000 C   0  0
    9.0994    0.7388    0.0000 C   0  0
   10.3984    1.4888    0.0000 C   0  0
   10.3985    2.9888    0.0000 C   0  0
    9.0994    3.7388    0.0000 C   0  0
    7.8004    2.9888    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  6
  7  8  1  0
  9  8  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 14 15  1  1
 13 16  1  6
 12 17  1  6
  5 18  1  1
  4 19  1  6
  3 20  1  1
  2 21  1  6
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24585

> <plate>
PLATE 015

> <well>
B8

> <supplier_cmpd_name>
Rosavin

> <ctcr_id>
11790

> <supplier_cmpd_id>
T3886

> <smiles>
O1[C@H]([C@@H]([C@H]([C@@H]([C@H]1CO[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O)O)O)OC/C=C/c1ccccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{rosavin,Rosavidin,84954-92-7,84954927,UNII-1R72C0ROME,UNII1R72C0ROME,1R72C0ROME,Rosavins,"b-D-Glucopyranoside, (2E)-3-phenyl-2-propenyl6-O-a-L-arabinopyranosyl-","bDGlucopyranoside, (2E)3phenyl2prope
nyl6OaLarabinopyranosyl",MEGxp0_000476,MEGxp0000476,MEGxp0-000476,"MEGxp0 000476",SCHEMBL6441835,"Rosavin, >=98 (HPLC)",ACon1_000096,ACon1000096,ACon1-000096,"ACon1 000096",CHEBI:139523,HMS3885G08,HY-
N0507,HYN0507,MFCD0342768,T3886,Rosavin}

> <pdid>
PD040078

> <targets>
{CYP3A4}

> <classes>
{Metabolism}

> <pubchem_cids>
{9823887}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 62 70  0  0  1  0            999 V2000
    5.1839   -7.5115    0.0000 C   0  0  1  0  0  0
    3.8828   -8.2580    0.0000 C   0  0  1  0  0  0
    3.8786   -9.7580    0.0000 C   0  0  2  0  0  0
    5.1755  -10.5116    0.0000 C   0  0  1  0  0  0
    6.4766   -9.7652    0.0000 C   0  0  2  0  0  0
    6.4808   -8.2652    0.0000 O   0  0
    7.7728  -10.5220    0.0000 C   0  0
    9.0759   -9.7791    0.0000 O   0  0
    5.1713  -12.0116    0.0000 O   0  0
    3.0112  -10.2556    0.0000 O   0  0
    3.0181   -7.7556    0.0000 O   0  0
    5.1851   -6.0107    0.0000 O   0  0
    3.8864   -5.2585    0.0000 C   0  0  1  0  0  0
    2.5847   -6.0040    0.0000 C   0  0  1  0  0  0
    1.2883   -5.2495    0.0000 C   0  0  2  0  0  0
    1.2935   -3.7495    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    3.8915   -3.7585    0.0000 C   0  0  2  0  0  0
    5.1924   -3.0099    0.0000 O   0  0
    5.1955   -1.5091    0.0000 C   0  0  1  0  0  0
    6.4945   -0.7590    0.0000 C   0  0  1  0  0  0
    6.4946    0.7410    0.0000 C   0  0  1  0  0  0
    5.1955    1.4910    0.0000 C   0  0  2  0  0  0
    3.8965    0.7410    0.0000 C   0  0  1  0  0  0
    3.8964   -0.7590    0.0000 O   0  0
    2.5975    1.4911    0.0000 C   0  0
    5.1956    2.9910    0.0000 O   0  0
    7.7936    1.4909    0.0000 O   0  0
    7.3605   -1.2590    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0  1  0  0  0
   -3.8971    3.7500    0.0000 C   0  0  2  0  0  0
   -4.2297    5.2071    0.0000 C   0  0
   -5.7225    5.3543    0.0000 C   0  0  2  0  0  0
   -6.8416    6.3501    0.0000 O   0  0
   -8.1358    5.5918    0.0000 C   0  0  1  0  0  0
   -7.8146    4.1266    0.0000 C   0  0  2  0  0  0
   -6.3238    3.9801    0.0000 C   0  0  2  0  0  0
   -5.1962    3.0000    0.0000 C   0  0  1  0  0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    0.0000    0.0000 C   0  0
   -6.5611    2.3779    0.0000 C   0  0
   -8.8109    3.0053    0.0000 C   0  0
   -9.1439    6.7639    0.0000 C   0  0
  -10.6298    6.5586    0.0000 C   0  0
  -11.1949    5.1691    0.0000 C   0  0  2  0  0  0
  -10.2742    3.9849    0.0000 C   0  0
   -8.7883    4.1903    0.0000 O   0  0
  -12.6808    4.9638    0.0000 C   0  0
   -0.0125   -5.9981    0.0000 C   0  0
   -0.0156   -7.4981    0.0000 O   0  0
    2.5795   -7.5040    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  6
  7  8  1  0
  4  9  1  1
  3 10  1  6
  2 11  1  1
  1 12  1  6
 13 12  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 18 19  1  6
 20 19  1  6
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 24 26  1  1
 23 27  1  6
 22 28  1  1
 21 29  1  1
 17 30  1  1
 31 30  1  1
 31 32  1  0
 32 33  1  0
 33 34  2  3
 34 35  1  0
 36 35  1  6
 36 37  1  0
 37 38  1  1
 39 38  1  1
 39 40  1  0
 41 40  1  6
 41 42  1  0
 43 42  1  1
 43 39  1  0
 43 44  1  0
 44 37  1  0
 44 45  1  0
 45 46  1  0
 47 46  1  1
 47 36  1  0
 47 48  1  0
 48 33  1  0
 48 49  1  0
 49 50  1  0
 50 31  1  0
 48 51  1  1
 44 52  1  1
 42 53  1  6
 41 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 41  1  0
 56 59  1  6
 15 60  1  1
 60 61  1  0
 14 62  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24586

> <plate>
PLATE 015

> <well>
B9

> <supplier_cmpd_name>
Gracillin

> <ctcr_id>
11935

> <supplier_cmpd_id>
T3774

> <smiles>
[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O[C@@H]1CC2=CC[C@H]3[C@@H]4C[C@@H]5O[C@@]6([C@H]([C@@H]5[C@]4(CC[C@@H]3[C@]
2(CC1)C)C)C)CC[C@H](CO6)C)CO)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Gracillin,19083-00-2,19083002,CHEBI:5528,"CCRIS 4124","NSC 698787",CHEMBL500045,SCHEMBL4661659,HY-N0706,HYN0706,s3915,AKOS032962645,ZINC252509543,CCG-270556,CCG270556,CS-5792,CS5792,AS-74972,AS74972,
N2475,C08901,Q1541130,"Diosgenyl rhamnopyranosyl-1-2-(glucopyranosyl-1-3)glucopyranoside","Diosgenyl rhamnopyranosyl12(glucopyranosyl13)glucopyranoside",T3774}

> <pdid>
PD065258

> <targets>
{"cell cycle arrest"}

> <classes>
{"Cell Cycle/Checkpoint"}

> <pubchem_cids>
{159861}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 34 38  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -5.2500    0.0000 C   0  0  2  0  0  0
   -2.5981   -6.0000    0.0000 C   0  0
   -2.5980   -7.5000    0.0000 C   0  0
   -1.2990   -8.2500    0.0000 C   0  0  1  0  0  0
   -1.2990   -9.7500    0.0000 C   0  0
    0.0001  -10.5000    0.0000 C   0  0  2  0  0  0
    1.2991   -9.7500    0.0000 C   0  0  1  0  0  0
    1.2991   -8.2500    0.0000 C   0  0
    0.0000   -7.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -6.0000    0.0000 C   0  0  1  0  0  0
    1.2991   -5.2500    0.0000 C   0  0
    1.2991   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    1.2991   -6.7500    0.0000 C   0  0
    2.5982  -10.5000    0.0000 O   0  0
    0.0001  -12.0000    0.0000 O   0  0
   -2.5800   -8.9696    0.0000 C   0  0
   -1.2637  -11.2496    0.0000 C   0  0
   -2.1650   -4.7500    0.0000 C   0  0
   -2.1650   -4.2500    0.0000 C   0  0
   -1.2990   -2.2508    0.0000 C   0  0
   -2.1647   -2.7514    0.0000 O   0  0
   -0.4328   -2.7506    0.0000 O   0  0
    2.5800   -0.0304    0.0000 C   0  0
    1.2638    2.2496    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 17 18  1  0
 18  9  1  0
 18 19  1  6
 19 20  1  0
 20 21  2  3
 21  8  1  0
 21 22  1  0
 22  1  1  1
 22  5  1  0
 17 23  1  6
 15 24  1  1
 14 25  1  6
 13 26  1  0
 13 27  1  0
  9 28  1  6
  8 29  1  1
  5 30  1  6
 30 31  2  0
 30 32  1  0
  2 33  1  0
  2 34  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24587

> <plate>
PLATE 015

> <well>
B10

> <supplier_cmpd_name>
Maslinic acid

> <ctcr_id>
11621

> <supplier_cmpd_id>
T3772

> <smiles>
C1C(CC[C@@]2(CC[C@]3([C@@]4(CC[C@H]5C([C@H]([C@@H](C[C@@]5([C@H]4CC=C3[C@H]12)C)O)O)(C)C)C)C)C(=O)O)(C)C

> <pd_targets>
{PYGM,AKR1B1,AKR1B10,PYGL,PTGS1,PROTEASE,PTPN2,PTPN1}

> <pathway_gtopdb>
{Enzyme,Transferase,Oxidoreductase,Protease,Phosphatase,"Cysteine protease","Protein Phosphatase","Cysteine protease PAC clan","Tyrosine protein phosphatase","Cysteine protease C3A subfamily"}

> <pathway_chembl>
{Enzymes,"1.-.-.- Oxidoreductases","Eicosanoid turnover",Phosphatases,Cyclooxygenase,"Protein tyrosine phosphatases non-receptor type (PTPN)"}

> <pathway_reactome>
{Metabolism,"Immune System","Gene expression (Transcription)","Metabolism of carbohydrates","Metabolism of lipids","Metabolism of vitamins and cofactors","Cytokine Signaling in Immune system","RNA Pol
ymerase II Transcription","Glycogen metabolism","Metabolism of steroids","Metabolism of fat-soluble vitamins","Fatty acid metabolism","Interferon Signaling","Generic Transcription Pathway","Glycogen b
reakdown (glycogenolysis)","Metabolism of steroid hormones","Retinoid metabolism and transport","Arachidonic acid metabolism","Interferon gamma signaling","Transcriptional Regulation by MECP2","Pregne
nolone biosynthesis","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Regulation of IFNG signaling","MECP2 regulates neuronal receptors and channels"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Maslinic acid",4373-41-5,4373415,"Crategolic acid","Crataegolic acid","Masilinic acid",UNII-E233J88OHQ,UNIIE233J88OHQ,CHEMBL201515,E233J88OHQ,CHEBI:66682,MFCD00049293,"Maslic acid","2alpha,3beta-dih
ydroxyurs-12-en-29-oic acid","2alpha,3betadihydroxyurs12en29oic acid",Maslinicacid,Maslinic-acid,"HSDB 8",T3772}

> <pdid>
PD019650

> <targets>
{"DNA polymerase B"}

> <classes>
{"DNA Damage/DNA Repair"}

> <pubchem_cids>
{73659}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 41 47  0  0  1  0            999 V2000
    3.8864   -5.2585    0.0000 C   0  0  2  0  0  0
    2.5847   -6.0040    0.0000 C   0  0  2  0  0  0
    1.2883   -5.2495    0.0000 C   0  0  1  0  0  0
    1.2935   -3.7495    0.0000 C   0  0  2  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    3.8915   -3.7585    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0  1  0  0  0
   -3.8971    3.7500    0.0000 C   0  0  2  0  0  0
   -4.2297    5.2071    0.0000 C   0  0
   -5.7225    5.3543    0.0000 C   0  0  2  0  0  0
   -6.8416    6.3501    0.0000 O   0  0
   -8.1358    5.5918    0.0000 C   0  0  1  0  0  0
   -7.8146    4.1266    0.0000 C   0  0  2  0  0  0
   -6.3238    3.9801    0.0000 C   0  0  2  0  0  0
   -5.1962    3.0000    0.0000 C   0  0  1  0  0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    0.0000    0.0000 C   0  0
   -6.5611    2.3779    0.0000 C   0  0
   -8.8109    3.0053    0.0000 C   0  0
   -9.1439    6.7639    0.0000 C   0  0
  -10.6298    6.5586    0.0000 C   0  0
  -11.1949    5.1691    0.0000 C   0  0  2  0  0  0
  -10.2742    3.9849    0.0000 C   0  0
   -8.7883    4.1903    0.0000 O   0  0
  -12.6808    4.9638    0.0000 C   0  0
   -0.0030   -2.9951    0.0000 O   0  0
   -0.0133   -5.9950    0.0000 O   0  0
    2.5795   -7.5040    0.0000 O   0  0
    5.1820   -6.0160    0.0000 C   0  0
    5.1747   -7.5160    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  6
  8  7  1  1
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  1
 16 15  1  1
 16 17  1  0
 18 17  1  6
 18 19  1  0
 20 19  1  1
 20 16  1  0
 20 21  1  0
 21 14  1  0
 21 22  1  0
 22 23  1  0
 24 23  1  1
 24 13  1  0
 24 25  1  0
 25 10  1  0
 25 26  1  0
 26 27  1  0
 27  8  1  0
 25 28  1  1
 21 29  1  1
 19 30  1  6
 18 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 18  1  0
 33 36  1  6
  4 37  1  1
  3 38  1  6
  2 39  1  1
  1 40  1  6
 40 41  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24588

> <plate>
PLATE 015

> <well>
B11

> <supplier_cmpd_name>
Diosgenin glucoside

> <ctcr_id>
12992

> <supplier_cmpd_id>
T3874

> <smiles>
[C@H]1([C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]1CC2=CC[C@H]3[C@@H]4C[C@@H]5O[C@@]6([C@H]([C@@H]5[C@]4(CC[C@@H]3[C@]2(CC1)C)C)C)CC[C@H](CO6)C)O)O)O)CO

> <pd_targets>
{IL2}

> <pathway_gtopdb>
{"Secreted protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX1","RUNX1 and FOXP3 control the development of regulatory T lymp
hocytes (Tregs)"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Disogluside,Trillin,14144-06-0,14144060,"Diosgenin glucoside",Disoglusido,Disoglusidum,UNII-8KI671F2NS,UNII8KI671F2NS,CHEBI:74020,"diosgenin 3-beta-D-glucoside","diosgenin 3betaDglucoside","Collettis
ide I","Polyphyllin A",8KI671F2NS,"diosgenin 3-O-beta-D-glucoside","diosgenin 3ObetaDglucoside",(25R)-3beta-(beta-D,(25R)3beta(betaD,T3874}

> <pdid>
PD065337

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{11827970}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 85 94  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  1  0  0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -5.2500    0.0000 C   0  0  2  0  0  0
   -2.5981   -6.0000    0.0000 C   0  0
   -2.5980   -7.5000    0.0000 C   0  0
   -1.2990   -8.2500    0.0000 C   0  0  1  0  0  0
   -1.2990   -9.7500    0.0000 C   0  0
    0.0001  -10.5000    0.0000 C   0  0  2  0  0  0
    1.2991   -9.7500    0.0000 C   0  0  2  0  0  0
    1.2991   -8.2500    0.0000 C   0  0
    0.0000   -7.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -6.0000    0.0000 C   0  0
    1.2991   -5.2500    0.0000 C   0  0
    1.2991   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    1.2991   -6.7500    0.0000 C   0  0
    2.5982  -10.5000    0.0000 O   0  0
   -0.0030  -12.0008    0.0000 O   0  0
    1.2947  -12.7547    0.0000 C   0  0  2  0  0  0
    2.5944  -12.0056    0.0000 O   0  0
    3.8929  -12.7564    0.0000 C   0  0  1  0  0  0
    3.8919  -14.2564    0.0000 C   0  0  2  0  0  0
    2.5924  -15.0056    0.0000 C   0  0  1  0  0  0
    1.2939  -14.2548    0.0000 C   0  0  1  0  0  0
   -0.0056  -15.0040    0.0000 O   0  0
    2.5915  -16.5056    0.0000 O   0  0
    5.1905  -15.0073    0.0000 O   0  0
    5.1916  -12.0042    0.0000 C   0  0
    5.1905  -10.5042    0.0000 O   0  0
   -2.5625   -8.9785    0.0000 C   0  0
   -3.4522   -9.4349    0.0000 O   0  0
   -1.2627  -11.2304    0.0000 C   0  0
   -2.1283  -11.7310    0.0000 O   0  0
   -2.1650   -4.7500    0.0000 C   0  0
   -2.1650   -4.2500    0.0000 C   0  0
   -3.4641   -1.0000    0.0000 O   0  0
   -2.5988    0.0004    0.0000 C   0  0
   -3.4647   -0.4999    0.0000 O   0  0
   -2.5997    1.5012    0.0000 O   0  0
   -3.8995    2.2516    0.0000 C   0  0  2  0  0  0
   -5.1971    1.4990    0.0000 O   0  0
   -6.4977    2.2464    0.0000 C   0  0
   -6.5007    3.7464    0.0000 C   0  0  1  0  0  0
   -5.2032    4.4990    0.0000 C   0  0  1  0  0  0
   -3.9027    3.7517    0.0000 C   0  0  1  0  0  0
   -2.6060    4.5074    0.0000 O   0  0
   -2.6112    6.0082    0.0000 C   0  0  2  0  0  0
   -3.9144    6.7512    0.0000 O   0  0
   -3.9227    8.2511    0.0000 C   0  0  2  0  0  0
   -2.6278    9.0083    0.0000 C   0  0  1  0  0  0
   -1.3247    8.2655    0.0000 C   0  0  2  0  0  0
   -1.3164    6.7655    0.0000 C   0  0  1  0  0  0
   -0.0132    6.0227    0.0000 O   0  0
   -0.0298    9.0227    0.0000 O   0  0
   -2.6392   10.5091    0.0000 O   0  0
   -3.9442   11.2505    0.0000 C   0  0  2  0  0  0
   -5.2365   10.4888    0.0000 O   0  0
   -6.5422   11.2271    0.0000 C   0  0
   -6.5557   12.7271    0.0000 C   0  0  2  0  0  0
   -5.2634   13.4887    0.0000 C   0  0  1  0  0  0
   -3.9577   12.7504    0.0000 C   0  0  1  0  0  0
   -2.6655   13.5121    0.0000 O   0  0
   -5.2800   14.9895    0.0000 O   0  0
   -6.5875   15.7263    0.0000 C   0  0  2  0  0  0
   -7.9311   15.0885    0.0000 O   0  0
   -8.9486   16.1906    0.0000 C   0  0
   -8.2148   17.4989    0.0000 C   0  0  1  0  0  0
   -6.7438   17.2053    0.0000 C   0  0  1  0  0  0
   -6.0050   17.8793    0.0000 O   0  0
   -7.3362   18.6992    0.0000 C   0  0
   -6.3404   18.6074    0.0000 O   0  0
   -9.7104   17.6134    0.0000 O   0  0
   -7.8614   13.4654    0.0000 O   0  0
   -5.2259    8.9939    0.0000 C   0  0
   -5.2063    5.9990    0.0000 O   0  0
   -7.8013    4.4937    0.0000 O   0  0
    2.5800   -0.0304    0.0000 C   0  0
    1.2638    2.2496    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 17 18  1  0
 18  9  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21  8  1  0
 21 22  1  0
 22  1  1  1
 22  5  1  0
 17 23  1  6
 15 24  1  6
 14 25  1  6
 26 25  1  6
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
 31 32  1  1
 30 33  1  6
 29 34  1  1
 28 35  1  6
 35 36  1  0
 13 37  1  0
 37 38  1  0
 13 39  1  0
 39 40  1  0
  9 41  1  6
  8 42  1  6
  6 43  1  1
  5 44  1  6
 44 45  2  0
 44 46  1  0
 47 46  1  6
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 47  1  0
 52 53  1  1
 54 53  1  6
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 54  1  0
 59 60  1  1
 58 61  1  1
 57 62  1  6
 63 62  1  6
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 63  1  0
 68 69  1  1
 67 70  1  6
 71 70  1  6
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 71  1  0
 75 76  1  1
 74 77  1  0
 77 78  1  0
 74 79  1  1
 66 80  1  1
 56 81  1  1
 51 82  1  6
 50 83  1  6
  2 84  1  0
  2 85  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24589

> <plate>
PLATE 015

> <well>
C2

> <supplier_cmpd_name>
Platycodin D

> <ctcr_id>
13787

> <supplier_cmpd_id>
T3889

> <smiles>
C1C(CC[C@@]2([C@@H](C[C@@]3([C@@]4(CC[C@H]5C([C@H]([C@H](C[C@@]5(C4CC=C3[C@H]12)C)O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)(CO)CO)C)C)O)C(=O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@H]([C@@H]([C
@H]([C@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O[C@@H]1OC[C@@]([C@H]1O)(CO)O)O)C)O)O)(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Platycodin D",T3889}

> <pdid>
PD020234

> <targets>
{PGE2}

> <classes>
{"GPCR/G Protein"}

> <pubchem_cids>
{132399081}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 42 43  0  0  1  0            999 V2000
    2.8240    4.8530    0.0000 C   0  0
    4.1217    4.1006    0.0000 O   0  0
    4.1200    2.6000    0.0000 C   0  0  1  0  0  0
    2.8100    1.8400    0.0000 C   0  0
    1.5100    2.6000    0.0000 C   0  0  2  0  0  0
    1.5125    4.1000    0.0000 C   0  0
    0.2000    1.8400    0.0000 C   0  0
   -1.0900    2.6000    0.0000 C   0  0
   -1.0900    4.1100    0.0000 C   0  0
    0.2067    4.8655    0.0000 N   0  0
    0.2017    6.3663    0.0000 C   0  0
    1.4984    7.1219    0.0000 C   0  0
    1.4934    8.6219    0.0000 C   0  0
   -2.4000    4.8600    0.0000 C   0  0
   -2.4025    6.3600    0.0000 O   0  0
   -3.7000    4.1100    0.0000 C   0  0
   -3.7000    2.6000    0.0000 C   0  0
   -5.0100    1.8400    0.0000 N   0  0
   -5.0100    0.3400    0.0000 C   0  0
   -6.3055   -0.4161    0.0000 O   0  0
   -3.7000   -0.4000    0.0000 C   0  0
   -3.2700   -2.0600    0.0000 C   0  0
   -5.2487   -2.9872    0.0000 C   0  0
    0.2000   -2.6700    0.0000 C   0  0
    1.5100   -1.9100    0.0000 C   0  0  2  0  0  0
    1.5117   -0.4094    0.0000 O   0  0
    0.2140    0.3430    0.0000 C   0  0
    2.8100   -2.6700    0.0000 C   0  0  1  0  0  0
    2.8021   -4.1706    0.0000 O   0  0
    1.4989   -4.9150    0.0000 C   0  0
    1.4909   -6.4149    0.0000 O   0  0
    0.2036   -4.1585    0.0000 N   0  0
    4.1200   -1.9100    0.0000 C   0  0
    4.1200   -0.4000    0.0000 C   0  0
    5.4200    0.3400    0.0000 C   0  0  2  0  0  0
    6.7167   -0.4140    0.0000 C   0  0
    5.4200    1.8400    0.0000 C   0  0  1  0  0  0
    6.7211    2.5865    0.0000 O   0  0
    5.4198   -2.6586    0.0000 C   0  0
   -2.9070    0.2092    0.0000 C   0  0
   -2.4000    1.8400    0.0000 C   0  0
   -2.4017    0.8400    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
  9 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  6
 26 27  1  0
 25 28  1  0
 28 29  1  6
 29 30  1  0
 30 31  2  0
 30 32  1  0
 28 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  1
 35 37  1  0
 37  3  1  0
 37 38  1  6
 33 39  1  0
 21 40  1  0
 17 41  1  0
 41  8  1  0
 41 42  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24590

> <plate>
PLATE 015

> <well>
C3

> <supplier_cmpd_name>
Tanespimycin

> <ctcr_id>
7841

> <supplier_cmpd_id>
T6290

> <smiles>
CO[C@H]1C[C@H](C)CC2=C(NCC=C)C(=O)C=C(NC(=O)\C(=C/C=C\[C@H](OC)[C@@H](OC(=O)N)\C(=C\[C@H](C)[C@H]1O)\C)\C)C2=O

> <pd_targets>
{HSP90AA1,HSP90AB1,TRAP1,LMNA,MAPT,HSP82,HSC82,HSP90B1,ABL1,BCR,ERBB2,MET}

> <pathway_gtopdb>
{"Other cytosolic protein","Unclassified protein","Other nuclear protein","Other membrane protein",Enzyme,Kinase,"Protein Kinase","Atypical protein kinase group","TK protein kinase group","Atypical pr
otein kinase BCR family","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Met family"}

> <pathway_chembl>
{"Other protein targets",Receptors,"Heat shock proteins","Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type I RTKs: ErbB (epidermal growth factor) 
receptor family","Type X RTKs: HGF (hepatocyte growth factor) receptor family"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,"Neuronal System","Immune System","Developmental Biology",Mitotic,"The citric acid (TCA) cycle and respiratory electron transport","Transmission across Chemical Synapses","Cyt
okine Signaling in Immune system","Nervous system development","Mitotic G2-G2/M phases","Respiratory electron transport","ATP synthesis by chemiosmotic coupling","and heat production by uncoupling pro
teins.","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Signaling by Interleukins","Axon guidance","G2/M Transition","Mitotic Metaphase and Anaphase","Activation of NMDA r
eceptors and postsynaptic events","Interleukin-4 and Interleukin-13 signaling","Semaphorin interactions","Centrosome maturation","The role of GTSE1 in G2/M progression after G2 checkpoint","Mitotic An
aphase","Post NMDA receptor activation events","Sema4D in semaphorin signaling","Loss of proteins required for interphase microtubule organization from the centrosome","Nuclear Envelope (NE) Reassembl
y","Activation of AMPK downstream of NMDARs","Sema4D induced cell migration and growth-cone collapse","Sema4D mediated inhibition of cell attachment and migration","Loss of Nlp from mitotic centrosome
s","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{HSP90AA1}

> <broad_moa>
{"HSP inhibitor"}

> <synonyms>
{SCHEMBL16226292,ZINC100208476,SW219302-1,SW2193021,T6290,S1141,Tanespimycin,"17-AAG (Tanespimycin)"}

> <pdid>
PD003314

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{46907555}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 53 56  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8926   -3.7566    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8983    0.7459    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8915    3.7585    0.0000 C   0  0
    3.8863    5.2585    0.0000 C   0  0
    2.5847    6.0040    0.0000 C   0  0
    1.2883    5.2495    0.0000 C   0  0
    1.2934    3.7495    0.0000 O   0  0
   -0.0156    5.9927    0.0000 C   0  0
   -1.3110    5.2364    0.0000 O   0  0
   -0.0234    7.4927    0.0000 O   0  0
    2.5764    7.5048    0.0000 O   0  0
    3.8715    8.2632    0.0000 C   0  0
    3.8654    9.7632    0.0000 C   0  0
    5.1614   10.5186    0.0000 C   0  0
    6.4635    9.7739    0.0000 C   0  0
    6.4697    8.2739    0.0000 C   0  0
    5.1737    7.5186    0.0000 O   0  0
    7.7710    7.5262    0.0000 C   0  0
    7.7750    6.0262    0.0000 O   0  0
    7.7594   10.5293    0.0000 O   0  0
    5.1583   12.0194    0.0000 O   0  0
    6.4560   12.7733    0.0000 C   0  0
    6.4551   14.2734    0.0000 C   0  0
    7.7536   15.0242    0.0000 C   0  0
    9.0532   14.2751    0.0000 C   0  0
    9.0542   12.7751    0.0000 C   0  0
    7.7556   12.0242    0.0000 O   0  0
   10.3529   12.0228    0.0000 C   0  0
   10.3517   10.5228    0.0000 O   0  0
   11.6527   12.7714    0.0000 O   0  0
   10.3517   15.0259    0.0000 O   0  0
    7.7526   16.5242    0.0000 O   0  0
    5.1556   15.0225    0.0000 O   0  0
    2.5641   10.5110    0.0000 N   0  0
    2.5601   12.0118    0.0000 C   0  0
    1.2596   12.7592    0.0000 O   0  0
    3.8574   12.7649    0.0000 C   0  0
    5.1827    6.0130    0.0000 O   0  0
    5.1932    3.0131    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  1  0
  8 12  1  0
 12 13  1  0
  7 14  1  0
  6 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 19 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
 30 32  1  0
 32 33  1  0
 29 34  1  0
 28 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 36  1  0
 40 42  1  0
 42 43  2  0
 42 44  1  0
 39 45  1  0
 38 46  1  0
 37 47  1  0
 27 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 18 52  1  0
 17 53  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24591

> <plate>
PLATE 015

> <well>
C4

> <supplier_cmpd_name>
Hyaluronic acid

> <ctcr_id>
13788

> <supplier_cmpd_id>
T3762

> <smiles>
CC(=O)NC1C(C(C(OC1O)CO)O)OC2C(C(C(C(O2)C(=O)O)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)NC(=O)C)O)O

> <pd_targets>
{NCAN,VCAN,C1QBP,HAPLN1,HAPLN3,HAPLN4,HABP2,LAYN,STAB2,TNFAIP6,IMPG2,HABP4}

> <pathway_gtopdb>
{}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Developmental Biology",Disease,"Programmed Cell Death","Extracellular matrix organization",Metabolism,"Immune System",Hemostasis,"Nervous system development","Diseases of metabolism",Apoptosis,"ECM 
proteoglycans","Metabolism of carbohydrates","Innate Immune System","Platelet activation","signaling and aggregation","Axon guidance","Diseases of glycosylation","Intrinsic Pathway for Apoptosis","Gly
cosaminoglycan metabolism","Neutrophil degranulation","Response to elevated platelet cytosolic Ca2+","NCAM signaling for neurite out-growth","Diseases associated with glycosaminoglycan metabolism","Ap
optotic factor-mediated response","Hyaluronan metabolism","Platelet degranulation","NCAM1 interactions","Defective B3GALT6 causes EDSP2 and SEMDJL1","Hyaluronan uptake and degradation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{57282-61-8,57282618,FT-0627096,FT0627096,T3762,"Hyaluronic acid"}

> <pdid>
PD009196

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{453618}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 21 20  0  0  1  0            999 V2000
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 N   0  3
    0.0007    0.0004    0.0000 O   0  5
    2.5993    0.0004    0.0000 O   0  0
   15.4960    0.9429    0.0000 C   0  0
   14.6143    2.1564    0.0000 N   0  0
   15.0778    3.5830    0.0000 C   0  0
   13.8643    4.4647    0.0000 N   0  0
   12.6508    3.5830    0.0000 C   0  0
   13.1143    2.1564    0.0000 C   0  0
   12.2311    0.9461    0.0000 C   0  0
   10.7388    1.1051    0.0000 C   0  0  2  0  0  0
    9.8541   -0.1072    0.0000 N   0  0
    8.3617    0.0518    0.0000 C   0  0
    7.7540    1.4232    0.0000 O   0  0
    7.4770   -1.1606    0.0000 C   0  0
    5.9847   -1.0015    0.0000 C   0  0
    5.1005   -2.2132    0.0000 N   0  0
   10.1279    2.4760    0.0000 C   0  0
   11.0096    3.6895    0.0000 O   0  0
    8.6362    2.6333    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  6  1  0
 10 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 12 19  1  0
 19 20  1  0
 19 21  2  0
M  CHG  2   2   1   3  -1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24592

> <plate>
PLATE 015

> <well>
C5

> <supplier_cmpd_name>
L-Anserine nitrate salt

> <ctcr_id>
13094

> <supplier_cmpd_id>
T4704

> <smiles>
O[N+]([O-])=O.Cn1cncc1C[C@H](NC(=O)CCN)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ANSERINE NITRATE SAL","L-Anserine nitrate","LAnserine nitrate",10030-52-1,10030521,"L-Anserine nitrate salt","LAnserine nitrate salt","Na-(3-aminopropanoyl)-Np-methyl-L-histidine compound with nitri
c acid (1:1)","Na(3aminopropanoyl)NpmethylLhistidine compound with nitric acid (1:1)","beta-Alanyl-3-methyl-L-histidine Nitrate","betaAlanyl3methylLhistidine Nitrate","EINECS 233-079-7","EINECS 233079
7",MFCD00037001,L-Anserine.nitrate,LAnserine.nitrate,T4704}

> <pdid>
PD101891

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{112071}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 13 13  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3032    3.7490    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0031    0.0000 O   0  0
    3.8976    0.7554    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  5  9  1  0
  9 10  1  0
  4 11  1  0
 11 12  2  0
 11 13  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24593

> <plate>
PLATE 015

> <well>
C6

> <supplier_cmpd_name>
2,6-Dimethoxybenzoic acid

> <ctcr_id>
13789

> <supplier_cmpd_id>
T3758

> <smiles>
COC1=C(C(=CC=C1)OC)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"2,6DIMETHOXYBENZOIC ACID",1466-76-8,1466768,"Benzoic acid, 2,6-dimethoxy-","Benzoic acid, 2,6dimethoxy","2,6-dimethoxy-benzoic acid","2,6dimethoxybenzoic acid",UNII-G6B3P1LO43,UNIIG6B3P1LO43,MFCD000
02437,CHEMBL488609,G6B3P1LO43,CHEBI:89493,"2,6-Dimethoxybenzoic acid, 99","2,6Dimethoxybenzoic acid, 99","EINECS 215-985-4","EINECS 2159854","NSC 28591",NSC28591,PubChem19743,ACMC-,ACMC,T3758,"2,6-Dim
ethoxybenzoic acid"}

> <pdid>
PD065269

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{15109}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 20 21  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0  1  0  0  0
   -2.7390    2.9810    0.0000 C   0  0
   -4.2067    3.2905    0.0000 C   0  0  2  0  0  0
   -4.8190    4.6599    0.0000 O   0  0
   -4.9546    1.9903    0.0000 C   0  0  1  0  0  0
   -6.4447    1.8344    0.0000 C   0  0
   -7.3271    3.0485    0.0000 O   0  0
   -8.8198    2.8923    0.0000 P   0  0
   -9.4301    1.5221    0.0000 O   0  0
  -10.3116    2.7356    0.0000 O   0  0
   -9.7016    4.1057    0.0000 O   0  0
   -3.9492    0.8772    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  3
  8  2  1  0
  9  6  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  6
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  2  0
 13 20  1  0
 20  9  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24594

> <plate>
PLATE 015

> <well>
C7

> <supplier_cmpd_name>
2'-Deoxycytidine 5'-monophosphate

> <ctcr_id>
13116

> <supplier_cmpd_id>
T4731

> <smiles>
NC1=NC(=O)N(C=C1)[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{03265,1032-65-1,1032651,dCMP,"2'-Deoxycytidine-5'-monophosphoric acid","2'Deoxycytidine5'monophosphoric acid","deoxycytidylic acid","deoxycytidine monophosphate",2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE,2'D
EOXYCYTIDINE5'MONOPHOSPHATE,"2'-Deoxycytidine 5'-monophosphate","2'Deoxycytidine 5'monophosphate","5'-Cytidylic acid, 2'-deoxy-","5'Cytidylic acid, 2'deoxy",Deoxycytidylate,Deoxycytidine-5'-m,Deoxycyt
idine5'm,T4731}

> <pdid>
PD059474

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{13945}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0031    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  4  1  0
  8 10  1  0
 10 11  1  0
  5 12  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24595

> <plate>
PLATE 015

> <well>
C8

> <supplier_cmpd_name>
2'-Hydroxy-5'-methoxyacetophenone

> <ctcr_id>
13790

> <supplier_cmpd_id>
T3760

> <smiles>
CC(=O)C1=C(C=CC(=C1)OC)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{0515,2'-Hydroxy-5'-methoxyacetophenone,2'Hydroxy5'methoxyacetophenone,705-15-7,705157,1-(2-Hydroxy-5-methoxyphenyl)ethanone,1(2Hydroxy5methoxyphenyl)ethanone,2-Hydroxy-5-methoxyacetophenone,2Hydroxy5
methoxyacetophenone,"Ethanone, 1-(2-hydroxy-5-methoxyphenyl)-","Ethanone, 1(2hydroxy5methoxyphenyl)",1-(2-Hydroxy-5-methoxyphenyl)ethan-1-one,1(2Hydroxy5methoxyphenyl)ethan1one,5-Methoxy-2-hydroxyacet
ophenone,5Methoxy2hydroxyacetophenone,Acetophenone,2',T3760}

> <pdid>
PD065266

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{69714}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    5.2103   -5.9944    0.0000 C   0  0
    3.9097   -5.2471    0.0000 C   0  0
    3.9057   -3.7463    0.0000 C   0  0
    5.2029   -2.9932    0.0000 C   0  0
    2.6044   -2.9986    0.0000 C   0  0
    1.3071   -3.7516    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 O   0  0
    1.2990    5.2500    0.0000 C   0  0
    2.5980    6.0000    0.0000 O   0  0
    0.0000    6.0000    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.3164   -2.2191    0.0000 C   0  0
   -1.3163   -2.2193    0.0000 C   0  0
    2.6003    1.4978    0.0000 O   0  0
    3.8990    0.7455    0.0000 C   0  0
    5.1996    1.4928    0.0000 O   0  0
    3.8964   -0.7545    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 10  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  3
 20 14  1  0
 11 21  1  0
 21 22  1  0
 22  8  1  0
 22 23  1  0
 22 24  1  0
  9 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24596

> <plate>
PLATE 015

> <well>
C9

> <supplier_cmpd_name>
Praeruptorin A

> <ctcr_id>
12391

> <supplier_cmpd_id>
T3777

> <smiles>
CC=C(C)C(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C

> <pd_targets>
{HSD17B10,TP53,CYP3A4,ALDH1A1,KDM4E,RORC,ABCB1}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Epigenetic regulator",Oxidoreductase,"Cytochrome P450",Eraser,"Nuclear receptor","Cytochrome P450 family 3","Lysine demethylase","Nuclear hormone receptor subfamily 1",
"Cytochrome P450 family 3A","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group F member 3",Transporter,"Primar
y active transporter","ATP-binding cassette","ABCB subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Chromatin modifying enzymes","Nuclear hormone receptors","CYP3 family","1.14.11.- Histone demethylases","1F. Retinoic acid-related orphans",Transporters,"ATP-bind
ing cassette transporter family","ABCB subfamily"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Gene expression (Transcription)","Metabolism of amino acids and derivatives","Cell Cycle Checkpoints","Metabolism of lipids","Biological oxidations","RNA Polymerase II Transc
ription","Branched-chain amino acid catabolism","G1/S DNA Damage Checkpoints","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Generic Transcript
ion Pathway","p53-Dependent G1/S DNA damage checkpoint","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Transcriptional regulation by RUNX3","p53-Dependent G1 DNA Damage Response","Biosynthesi
s of maresins","RUNX3 Regulates Immune Response and Cell Migration","Stabilization of p53","Biosynthesis of maresin-like SPMs","Autodegradation of the E3 ubiquitin ligase COP1","Abacavir transport and
 metabolism","Abacavir transmembrane transport"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Praeruptorin A","(-)-Praeruptorin A","()Praeruptorin A",14017-71-1,14017711,"(+/-)-Praeruptorin A","(+/)Praeruptorin A",73069-25-7,73069257,73069-27-9,73069279,"(+)-Praeruptorin A","(+)Praeruptorin 
A",HMS3342I13,DB-050267,DB050267,FT-0689307,FT0689307,T3777,T4S1419}

> <pdid>
PD065098

> <targets>
{p38,Akt}

> <classes>
{MAPK,"PI3K/Akt/mTOR signaling"}

> <pubchem_cids>
{73189387}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8983   -0.7459    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 O   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.6904   -4.3262    0.0000 C   0  0
   -4.1817   -4.1643    0.0000 C   0  0
   -5.0676   -5.3747    0.0000 O   0  0
   -4.7870   -2.7918    0.0000 C   0  0
   -3.9011   -1.5814    0.0000 C   0  0
   -4.5019   -0.2069    0.0000 O   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -2.8695   -0.3240    0.0000 C   0  0
   -6.2787   -2.6267    0.0000 C   0  0
   -7.1667   -3.8356    0.0000 C   0  0
   -6.8821   -1.2534    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12  4  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 21 11  1  0
 21 14  1  0
 21 22  1  0
 18 23  1  0
 23 24  1  0
 23 25  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24597

> <plate>
PLATE 015

> <well>
C10

> <supplier_cmpd_name>
(+)-Usniacin

> <ctcr_id>
2281

> <supplier_cmpd_id>
T6354

> <smiles>
CC(=O)c1c(O)c(C)c(O)c2c1OC3=CC(=O)C(=C(O)C23C)C(C)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{+)USNIACI,"(+)-Usnic acid","(+)Usnic acid",(+)-Usniacin,(+)Usniacin,"(-)-Usnic acid","()Usnic acid",7562-61-0,7562610,"(S)-Usnic acid","(S)Usnic acid",CHEBI:122,(S)-usnate,(S)usnate,MFCD00016878,"(9b
S)-2,6-diacetyl-3,7,9-trihydroxy-8,9b-dimethyldibenzofuran-1-one","(9bS)2,6diacetyl3,7,9trihydroxy8,9bdimethyldibenzofuran1one",2,6-Diacetyl-7,6Diacetyl7,9-dihydroxy-8,9dihydroxy8,9b-dimethyldibenzofu
ran-1,9bdimethyldibenzofuran1,3(2H,9bH,T6354,S2252}

> <pdid>
PD010806

> <targets>
{Others,Autophagy,Bacterial,mTOR}

> <classes>
{Others,Anti-infection,Autophagy,PI3K/Akt/mTOR}

> <pubchem_cids>
{442614}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 19 19  0  0  1  0            999 V2000
    6.4833   -9.7648    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0  1  0  0  0
    5.1937   -3.0093    0.0000 C   0  0
    5.2181   -4.5224    0.0000 C   0  0
    6.5178   -3.7736    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
    7.7858   -7.5171    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  2  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 12  1  0
 15 18  1  0
  2 19  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24598

> <plate>
PLATE 015

> <well>
C11

> <supplier_cmpd_name>
Bakuchiol

> <ctcr_id>
13791

> <supplier_cmpd_id>
T3400

> <smiles>
CC(=CCC[C@@](C)(C=C)/C=C/C1=CC=C(C=C1)O)C

> <pd_targets>
{EPAS1,HIF1A}

> <pathway_gtopdb>
{"Transcription factor"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{HIF1A}

> <broad_moa>
{"DNA polymerase inhibitor"}

> <synonyms>
{Bakuchiol,10309-37-2,10309372,(+)-Bakuchiol,(+)Bakuchiol,UNII-OT12HJU3AR,UNIIOT12HJU3AR,(S)-Bakuchiol,(S)Bakuchiol,C18H24O,OT12HJU3AR,"4-(3-Ethenyl-3,7-dimethyl-1,6-octadienyl)phenol","4(3Ethenyl3,7d
imethyl1,6octadienyl)phenol","Phenol, 4-((1E,3S)-3-ethenyl-3,7-dimethyl-1,6-octadienyl)-","Phenol, 4((1E,3S)3ethenyl3,7dimethyl1,6octadienyl)","UP 256",4-(3,4(3,7-Dimethyl-3-vinylocta-1,7Dimethyl3viny
locta1,6-dien-1-y,6dien1y,T3400}

> <pdid>
PD012036

> <targets>
{"Immunology & Inflammation related","DNA polymerase I",Autophagy,"p38 MAPK"}

> <classes>
{DNA Damage/DNA Repair,Autophagy,MAPK/ERK Pathway}

> <pubchem_cids>
{5468522}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 26 28  0  0  1  0            999 V2000
    6.3990    2.2515    0.0000 Cl  0  5
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 N   0  3
    0.0000    4.5000    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -2.5981    6.0000    0.0000 C   0  0
   -3.8972    5.2500    0.0000 C   0  0
   -5.1962    6.0000    0.0000 C   0  0
   -6.4952    5.2499    0.0000 C   0  0
   -7.7935    6.0030    0.0000 O   0  0
   -7.7913    7.5030    0.0000 C   0  0
   -6.4952    3.7499    0.0000 C   0  0
   -7.7942    2.9999    0.0000 O   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 12  1  0
 20 21  1  0
 21  8  1  0
 21 22  1  1
 22 23  1  0
 23  6  2  0
 23 24  1  0
 24 25  2  0
 25  4  1  0
 25 26  1  0
M  CHG  2   1  -1   8   1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24599

> <plate>
PLATE 015

> <well>
D2

> <supplier_cmpd_name>
Phellodendrine chloride

> <ctcr_id>
13120

> <supplier_cmpd_id>
T5S0777

> <smiles>
[Cl-].COc2cc3C[N+]4(C)CCc1cc(OC)c(O)cc1[C@@H]4Cc3cc2O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Phellodendrine chloride",104112-82-5,104112825,l-(-)-N-Methylcoreximine,l()NMethylcoreximine,Phellodendrine-chloride,Phellodendrinechloride,"Phellodendrine HCl","13a-alpha-BERBINIUM, 2,11-DIHYDROXY-
3,10-DIMETHOXY-7-METHYL-, CHLORIDE","13aalphaBERBINIUM, 2,11DIHYDROXY3,10DIMETHOXY7METHYL, CHLORIDE",C20H24NO4.Cl,EBD86511,MFCD01732398,AKOS037514775,T5S0777,T6S0781,Phellodendrine}

> <pdid>
PD086913

> <targets>
{Others}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{59818}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 45 48  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3070   -5.2502    0.0000 O   0  0
    2.6078   -5.9988    0.0000 C   0  0  1  0  0  0
    2.6131   -7.4988    0.0000 C   0  0  1  0  0  0
    3.9147   -8.2443    0.0000 C   0  0  2  0  0  0
    5.2112   -7.4898    0.0000 C   0  0  1  0  0  0
    5.2060   -5.9898    0.0000 C   0  0  2  0  0  0
    3.9044   -5.2443    0.0000 O   0  0
    6.5047   -5.2376    0.0000 C   0  0
    7.8053   -5.9849    0.0000 O   0  0
    6.5120   -8.2384    0.0000 O   0  0
    6.5150   -9.7392    0.0000 C   0  0
    5.2173  -10.4914    0.0000 O   0  0
    7.8159  -10.4878    0.0000 C   0  0
    7.8189  -11.9886    0.0000 C   0  0
    9.1197  -12.7372    0.0000 C   0  0
    9.1250  -14.2372    0.0000 C   0  0
   10.4266  -14.9828    0.0000 C   0  0
   11.7230  -14.2283    0.0000 C   0  0
   11.7179  -12.7283    0.0000 C   0  0
   10.4163  -11.9828    0.0000 C   0  0
   13.0246  -14.9738    0.0000 O   0  0
   10.4317  -16.4827    0.0000 O   0  0
    3.9169   -9.7451    0.0000 O   0  0
    2.6186  -10.4982    0.0000 C   0  0  1  0  0  0
    2.6185  -11.9982    0.0000 C   0  0  1  0  0  0
    1.3195  -12.7482    0.0000 C   0  0  2  0  0  0
    0.0205  -11.9982    0.0000 C   0  0  1  0  0  0
    0.0205  -10.4982    0.0000 C   0  0  2  0  0  0
    1.3195   -9.7482    0.0000 O   0  0
   -1.2808   -9.7505    0.0000 C   0  0
   -2.5788  -10.5023    0.0000 O   0  0
   -1.2786  -12.7482    0.0000 O   0  0
    1.3195  -14.2482    0.0000 O   0  0
    3.9176  -12.7482    0.0000 O   0  0
    1.3167   -8.2533    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10  9  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 14 16  1  6
 16 17  1  0
 13 18  1  1
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 23  1  0
 26 29  1  0
 25 30  1  0
 12 31  1  6
 32 31  1  1
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 32  1  0
 36 38  1  1
 38 39  1  0
 35 40  1  6
 34 41  1  1
 33 42  1  6
 11 43  1  1
  4 44  1  0
  3 45  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24600

> <plate>
PLATE 015

> <well>
D3

> <supplier_cmpd_name>
Plantamajoside

> <ctcr_id>
13231

> <supplier_cmpd_id>
T3409

> <smiles>
C1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Plantamajoside,104777-68-6,104777686,Y0160,C10485,C29H36O16,AC1NQZ35,Plantamoside,"Purpureaside A",Purpureasid-A,PurpureasidA,CHEBI:8256,HY-N0031,HYN0031,ZINC8234348,MFCD20527298,s9077,AKOS030632861,
CCG-270318,CCG270318,AK553986,CS-0007099,CS0007099,Q-100957,Q100957,Q27108018,T3409}

> <pdid>
PD056614

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5281788}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 62 68  0  0  1  0            999 V2000
    2.3479   -2.2342    0.0000 C   0  0
    1.3857   -1.0835    0.0000 C   0  0
    1.9017    0.3250    0.0000 O   0  0
   -0.0927   -1.3420    0.0000 O   0  0
   -1.0600   -2.4900    0.0000 C   0  0  1  0  0  0
    0.2100   -3.2200    0.0000 C   0  0
    0.2075   -4.7200    0.0000 O   0  0
    1.4900   -2.4900    0.0000 C   0  0  2  0  0  0
    1.4875   -3.9900    0.0000 C   0  0
    2.7600   -3.2200    0.0000 C   0  0  1  0  0  0
    2.7575   -4.7200    0.0000 O   0  0
    4.0400   -2.4900    0.0000 C   0  0
    4.0400   -1.0400    0.0000 C   0  0  1  0  0  0
    4.7600    0.2300    0.0000 O   0  0
    3.4900    0.9500    0.0000 C   0  0
    2.7600   -0.3100    0.0000 C   0  0  2  0  0  0
    3.9139    0.6592    0.0000 O   0  0
    3.6492    2.1365    0.0000 C   0  0
    2.2381    2.6452    0.0000 C   0  0
    4.7950    3.1046    0.0000 O   0  0
    1.4900   -1.0400    0.0000 C   0  0
    0.2100   -0.3100    0.0000 C   0  0  2  0  0  0
    0.2081    1.1912    0.0000 O   0  0
    1.5064    1.9441    0.0000 C   0  0
    2.8067    1.1962    0.0000 O   0  0
    1.5045    3.4449    0.0000 C   0  0
    2.8011    4.1993    0.0000 C   0  0
    2.7961    5.6993    0.0000 C   0  0
    1.4946    6.4450    0.0000 C   0  0
    0.1980    5.6907    0.0000 C   0  0
    0.2030    4.1907    0.0000 C   0  0
   -1.0600   -1.0400    0.0000 C   0  0  2  0  0  0
   -1.0600    0.4600    0.0000 O   0  0
   -2.3300   -0.3100    0.0000 C   0  0
   -3.6100   -1.0400    0.0000 C   0  0  2  0  0  0
   -4.9097   -0.2889    0.0000 O   0  0
   -4.9103    1.2119    0.0000 C   0  0
   -3.6112    1.9619    0.0000 O   0  0
   -6.2098    1.9627    0.0000 C   0  0  2  0  0  0
   -7.5088    1.2126    0.0000 O   0  0
   -6.2103    3.4635    0.0000 C   0  0  1  0  0  0
   -7.5099    4.2143    0.0000 N   0  0
   -7.5104    5.7151    0.0000 C   0  0
   -6.2114    6.4651    0.0000 O   0  0
   -8.8099    6.4659    0.0000 C   0  0
   -8.8126    7.9659    0.0000 C   0  0
  -10.1130    8.7137    0.0000 C   0  0
  -11.4107    7.9614    0.0000 C   0  0
  -11.4081    6.4614    0.0000 C   0  0
  -10.1077    5.7137    0.0000 C   0  0
   -4.9107    4.2139    0.0000 C   0  0
   -4.9085    5.7140    0.0000 C   0  0
   -3.6085    6.4623    0.0000 C   0  0
   -2.3105    5.7105    0.0000 C   0  0
   -2.3125    4.2105    0.0000 C   0  0
   -3.6125    3.4623    0.0000 C   0  0
   -3.6100   -2.4900    0.0000 C   0  0
   -2.3300   -3.2200    0.0000 C   0  0
   -2.0200    0.2800    0.0000 C   0  0
   -0.9882    1.3687    0.0000 C   0  0
   -3.4648    0.6831    0.0000 C   0  0
   -4.9070   -3.2434    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  6
 10 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 13  1  0
 16 17  1  1
 17 18  1  0
 18 19  1  0
 18 20  2  0
 16 21  1  0
 21  8  1  0
 21 22  1  0
 22 23  1  1
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 22 32  1  0
 32 33  1  1
 32 34  1  0
 34 35  1  0
 35 36  1  1
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  6
 39 41  1  0
 41 42  1  1
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 45  1  0
 41 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 56 51  1  0
 35 57  1  0
 57 58  2  3
 58  5  1  0
 58 59  1  0
 59 32  1  0
 59 60  1  0
 59 61  1  0
 57 62  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24601

> <plate>
PLATE 015

> <well>
D4

> <supplier_cmpd_name>
7-Epitaxol

> <ctcr_id>
4999

> <supplier_cmpd_id>
T3S2372

> <smiles>
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)C2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C

> <pd_targets>
{KMT2A,MEN1,LMNA,ITGAV,ITGB3,TUBB2B,RORC,FFP,SLCO1B3,SLCO1B1,MAPT,CYP3A4,TUBA1A,TUBA1B,TUBA1C,TUBA3C,TUBA3E,TUBA4A,TUBB,TUBB1,TUBB2A,TUBB3,TUBB4A,TUBB4B,TUBB6,TUBB8,PMP22,AMPC,THPO,NPSR1,BLM,ABCB11,TH
RB,HIF1A,MERTK,GROES,GROL,LEF,GMNN,CYP2C9,CCKAR,BOTA,RECQL,TUBB5,NR1I2,CYP1A2,MC5R,ERBB2,OPRD1,TACR2,MTOR,FYN,ABCB1,NOD2,TLR4,BCL2}

> <pathway_gtopdb>
{"Epigenetic regulator","Other nuclear protein","Membrane receptor","Structural protein",Enzyme,"Transcription factor",Transporter,"Other cytosolic protein","Unclassified protein","Ion channel",Reader
,Protease,"Nuclear receptor",Transferase,"Electrochemical transporter","Cytochrome P450",Hydrolase,"Family A G protein-coupled receptor","Primary active transporter",Kinase,"Other ion channel",Bromodo
main,"Cysteine protease","Nuclear hormone receptor subfamily 1","SLC superfamily of solute carriers","Cytochrome P450 family 3","Peptide receptor (family A GPCR)","ATP-binding cassette","Protein Kinas
e","Metallo protease","Cytochrome P450 family 2","Cytochrome P450 family 1","Miscellaneous ion channel","Cysteine protease CA clan","Nuclear hormone receptor subfamily 1 group F","SLC21/SLCO family of
 organic anion transporting polypeptides","Cytochrome P450 family 3A","Short peptide receptor (family A GPCR)","ABCB subfamily","Nuclear hormone receptor subfamily 1 group A","TK protein kinase group"
,"Metallo protease MAE clan","Cytochrome P450 family 2C","Nuclear hormone receptor subfamily 1 group I","Cytochrome P450 family 1A","Atypical protein kinase group","Bcl-2 family","Cysteine protease C1
A family","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","Neuropeptide receptor","Nuclear hormone receptor subfamily 1 group A member 2","Tyrosine protein kinase Axl fam
ily","Metallo protease M34 family","Cytochrome P450 2C9","Cholecystokinin receptor","Metallo protease M27 family","Nuclear hormone receptor subfamily 1 group I member 2","Cytochrome P450 1A1","Melanoc
ortin receptor","Tyrosine protein kinase EGFR family","Opioid receptor","Neurokinin receptor","Atypical protein kinase PIKK family","Tyrosine protein kinase Src family","Atypical protein kinase FRAP s
ubfamily","Tyrosine protein kinase SrcA"}

> <pathway_chembl>
{Receptors,Transporters,Enzymes,"Other protein targets","Catalytic receptors","Nuclear hormone receptors","SLC superfamily of solute carriers","Cytochrome P450","G protein-coupled receptors","ATP-bind
ing cassette transporter family",Tubulins,"Kinases (EC 2.7.x.x)","B-cell lymphoma 2 (Bcl-2) protein family",Integrins,"1F. Retinoic acid-related orphans","SLCO family of organic anion transporting pol
ypeptides","CYP3 family","Neuropeptide S receptor","ABCB subfamily","1A. Thyroid hormone receptors","Receptor kinases","CYP2 family: drug metabolising subset","Cholecystokinin receptors","1I. Vitamin 
D receptor-like receptors","CYP1 family","Melanocortin receptors","Opioid receptors","Tachykinin receptors",Atypical,"Pattern recognition receptors","TK: Tyrosine kinase","Phosphatidyl inositol 3' kin
ase-related kinases (PIKK) family","NOD-like receptor family","Toll-like receptor family","Receptor tyrosine kinases (RTKs)","FRAP subfamily","Non-receptor tyrosine kinases (nRTKs)","Type XI RTKs: TAM
 (TYRO3-","AXL- and MER-TK) receptor family","Type I RTKs: ErbB (epidermal growth factor) receptor family","Src family"}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)",Metabolism,"Neuronal System","Developmental Biology",Hemostasis,Disease,"DNA Repair","Metabolism of proteins","Cellular responses to external stimuli","
Signal Transduction","Immune System",Mitotic,"RNA Polymerase II Transcription","Metabolism of lipids","Transmission across Chemical Synapses","Nervous system development","Platelet activation","signal
ing and aggregation","Infectious disease","DNA Double-Strand Break Repair","Post-translational protein modification","Cellular responses to stress","Cell surface interactions at the vascular wall","Bi
ological oxidations","Signaling by GPCR","Abacavir transport and metabolism","Innate Immune System","M Phase","Generic Transcription Pathway","Metabolism of steroids","Neurotransmitter receptors and p
ostsynaptic signal transmission","Biosynthesis of specialized proresolving mediators (SPMs)","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Platelet Aggregation (Plug Formation)","L
eishmania infection","Homology Directed Repair",SUMOylation,"Cellular response to hypoxia","Uptake and actions of bacterial toxins","Mitotic G1 phase and G1/S transition","Phase I - Functionalization 
of compounds","GPCR ligand binding","Mitotic G2-G2/M phases","Axon guidance","HIV Infection","Abacavir transmembrane transport","Toll-like Receptor Cascades","Nucleotide-binding domain","leucine rich 
repeat containing receptor (NLR) signaling pathways","Mitotic Metaphase and Anaphase","Transcriptional regulation by RUNX3","Bile acid and bile salt metabolism","Activation of NMDA receptors and posts
ynaptic events","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","SUMO E3 ligases SUMOylate ta
rget proteins","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Uptake and function of anthrax toxins","G1/S Transition","Cytochrome P450 - arranged by substrate type","Clas
s A/1 (Rhodopsin-like receptors)","Neurotoxicity of clostridium toxins","G2/M Transition","Semaphorin interactions","Transcriptional Regulation by TP53","Host Interactions of HIV factors","Toll Like R
eceptor 5 (TLR5) Cascade","Toll Like Receptor 4 (TLR4) Cascade",Inflammasomes,"Mitotic Anaphase","RUNX3 Regulates Immune Response and Cell Migration","Recycling of bile acids and salts","Post NMDA rec
eptor activation events","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infection","HDR through Homologous Recombination (HRR)","Synthesis of bile acids and bile 
salts","SUMOylation of intracellular receptors","Activation of the pre-replicative complex",Xenobiotics,"Peptide ligand-binding receptors","Toxicity of botulinum toxin type A (botA)","Centrosome matur
ation","Sema4D in semaphorin signaling","Regulation of TP53 Activity","The role of Nef in HIV-1 replication and disease pathogenesis","MyD88 cascade initiated on plasma membrane","MyD88-independent TL
R4 cascade","The NLRP1 inflammasome","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines prod
uction","Homologous DNA Pairing and Strand Exchange","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","CYP2E1 reactions","Loss of proteins required for interphase microtubule org
anization from the centrosome","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Sema4D induced cell migration and growth-cone collapse","Tachykinin receptors bind tachykinins","Regu
lation of TP53 Expression and Degradation","Nef and signal transduction","MAP kinase activation","TRIF(TICAM1)-mediated TLR4 signaling","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic p
hase of homologous DNA pairing and strand exchange","Loss of Nlp from mitotic centrosomes","Sealing of the nuclear envelope (NE) by ESCRT-III","Regulation of TP53 Degradation","activated TAK1 mediates
 p38 MAPK activation","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon"}

> <broad_targets>
{BCL2,MAP2,MAP4,MAPT,NR1I2,TLR4,TUBA1A,TUBA1B,TUBA1C,TUBA3C,TUBA3D,TUBA3E,TUBA4A,TUBB,TUBB1,TUBB2A,TUBB2B,TUBB3,TUBB4A,TUBB4B,TUBB6,TUBB8}

> <broad_moa>
{"tubulin polymerization inhibitor"}

> <synonyms>
{SBI-0051168.P003,SBI0051168.P003,AB0008536,EU-0101201,EU0101201,P1632,C07394,paclitaxel,33069-62-4,33069624,C47H51NO14,"Paclitaxel - Taxol","Paclitaxel  Taxol",S1150_Selleck,S1150Selleck,S1150-Sellec
k,"S1150 Selleck",Spectrum_001536,Spectrum001536,Spectrum-001536,"Spectrum 001536",Spectrum2_000872,Spectrum2000872,Spectrum2-000872,"Spectrum2 000872",Spectrum3_001057,Spectrum3001057,Spectrum3-00105
7,"Spectrum3 001057",Spectrum4_001197,Spectrum4001197,Spectrum4-001197,"Spectrum4 001197",Spectrum5_001491,Spectrum5001491,Spectrum5-001491,"Spectrum5 001491",Probes2_000350,Probes2000350,Probes2-0003
50,"Probes2 000350",Lopac0_001201,Lopac0001201,Lopac0-001201,"Lopac0 001201",BSPBio_00115,BSPBio00115,BSPBio-00115,"BSPBio 00115",T3S2372,T0968,1503908,7-Epitaxol,Paclitaxel,PACLITAXEL}

> <pdid>
PD000814

> <targets>
{}

> <classes>
{antineoplastic}

> <pubchem_cids>
{441276}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 37 42  0  0  1  0            999 V2000
   -5.6404    2.0837    0.0000 C   0  0
   -4.2052    2.5196    0.0000 C   0  0
   -3.8654    3.9806    0.0000 O   0  0
   -3.1098    1.4936    0.0000 O   0  0
   -3.4500    0.0300    0.0000 C   0  0
   -4.9600   -0.3000    0.0000 C   0  0
   -5.6500   -1.6600    0.0000 C   0  0
   -7.1499   -1.6430    0.0000 O   0  0
   -4.9600   -3.1000    0.0000 O   0  0
   -3.4500   -3.4300    0.0000 C   0  0  1  0  0  0
   -2.0017   -3.8204    0.0000 C   0  0
   -4.5747   -4.4224    0.0000 C   0  0
   -2.2500   -2.4700    0.0000 C   0  0  2  0  0  0
   -0.9100   -3.2400    0.0000 C   0  0
    0.4100   -2.4700    0.0000 C   0  0
    1.7107   -3.2171    0.0000 O   0  0
    0.4100   -0.9400    0.0000 C   0  0  2  0  0  0
    1.2741   -1.4433    0.0000 C   0  0
   -0.9100   -0.1500    0.0000 C   0  0  2  0  0  0
   -0.9100    1.3600    0.0000 C   0  0
    0.4100    2.1300    0.0000 C   0  0
    1.7500    1.3600    0.0000 C   0  0  1  0  0  0
    1.7500    2.8600    0.0000 C   0  0
    3.0900    2.1300    0.0000 C   0  0  1  0  0  0
    4.4300    1.3400    0.0000 O   0  0
    4.4300   -0.1500    0.0000 C   0  0
    5.7324   -0.8941    0.0000 O   0  0
    3.0900   -0.9400    0.0000 C   0  0  1  0  0  0
    1.7500   -1.7300    0.0000 O   0  0
    1.7500   -0.1800    0.0000 C   0  0  2  0  0  0
    3.0984    3.6307    0.0000 C   0  0
    4.3129    4.4888    0.0000 C   0  0
    3.8513    5.9160    0.0000 C   0  0
    2.3513    5.9180    0.0000 O   0  0
    1.8859    4.4921    0.0000 C   0  0
   -2.2500   -0.9200    0.0000 C   0  0  1  0  0  0
   -2.1390    0.5759    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  1
 10 12  1  0
 10 13  1  0
 13 14  1  1
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  1
 30 29  1  1
 30 28  1  0
 30 22  1  0
 30 17  1  0
 24 31  1  6
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 31  2  0
 19 36  1  0
 36  5  1  0
 36 13  1  0
 36 37  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24602

> <plate>
PLATE 015

> <well>
D5

> <supplier_cmpd_name>
Nomilin

> <ctcr_id>
12456

> <supplier_cmpd_id>
T3672

> <smiles>
CC(=O)OC5CC(=O)O[C@@](C)(C)[C@@H]6CC(=O)[C@]3(C)[C@H](CC[C@@]2(C)[C@@H](OC(=O)[C@H]1O[C@]123)c4ccoc4)[C@@]56C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Nomilin,1063-77-0,1063770,"Nomilin, analytical standard",HMS3886C11,s5045,AKOS025311248,CCG-269809,CCG269809,063N770,Q-100042,Q100042,1704050-75-8,1704050758,T3672}

> <pdid>
PD080478

> <targets>
{MAPK}

> <classes>
{MAPK}

> <pubchem_cids>
{46783795}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2494    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  5  9  2  0
  9 10  1  0
 10 11  2  0
 11  3  1  0
 11 12  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24603

> <plate>
PLATE 015

> <well>
D6

> <supplier_cmpd_name>
Phenol

> <ctcr_id>
2318

> <supplier_cmpd_id>
TCS0927

> <smiles>
COc1cc(CC=C)ccc1O

> <pd_targets>
{PTGS1,ALOX5,LOX1.3,ALDH1A1,CYP3A4,AR,TRPA1,TRPV3}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Ion channel",Oxidoreductase,Isomerase,"Cytochrome P450","Nuclear receptor","Voltage-gated ion channel","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 3"
,"Transient receptor potential channel","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 3 group C","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 3 group C member 4"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Eicosanoid turnover","Cytochrome P450","Nuclear hormone receptors","Voltage-gated ion channels",Cyclooxygenase,Lipoxygenases,"CYP3 family","Steroid hormone receptors
","Transient Receptor Potential channels","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Transport of small molecules","Metabolism of lipids","Biological oxidations","RNA Polymerase II Transcription","Ion channel transport","Fatty acid metabo
lism","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Generic Transcription Pathway","Stimuli-sensing channels","Arachidonic acid metabolism","B
iosynthesis of DPA-derived SPMs","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","Transcriptional regulation by RUNX2","TRP channels","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","B
iosynthesis of DPAn-3 SPMs","Biosynthesis of maresins","RUNX2 regulates bone development","Biosynthesis of DPAn-3-derived 13-series resolvins","Biosynthesis of maresin-like SPMs","RUNX2 regulates oste
oblast differentiation"}

> <broad_targets>
{AR}

> <broad_moa>
{"androgen receptor antagonist"}

> <synonyms>
{SBB012362,STL371304,eugenol,97-53-0,97530,4-Allyl-2-methoxyphenol,4Allyl2methoxyphenol,4-Allylguaiacol,4Allylguaiacol,"Eugenic acid",Allylguaiacol,"Caryophyllic acid",p-Allylguaiacol,pAllylguaiacol,p
-Eugenol,pEugenol,2-Methoxy-4-prop-2-enylphenol,2Methoxy4prop2enylphenol,Engenol,2-Methoxy-4-allylphenol,2Methoxy4allylphenol,Phenol,2-methoxy-4-(2-propenyl)-,2methoxy4(2propenyl),T1297,1500296,Eugeno
l,EUGENOL}

> <pdid>
PD002332

> <targets>
{Apoptosis,Bacterial,Ferroptosis,Parasite,Reactive Oxygen Species}

> <classes>
{analgesic (topical),antiseptic,antifungal,Anti-infection,Apoptosis,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{3314}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 57 62  0  0  0  0            999 V2000
   -0.0133   -5.9950    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2935   -3.7495    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.6012    3.0008    0.0000 C   0  0
   -3.9020    3.7494    0.0000 C   0  0
   -3.9051    5.2502    0.0000 C   0  0
   -5.2052    5.9983    0.0000 C   0  0
   -2.6074    6.0025    0.0000 C   0  0
   -5.1984    1.4977    0.0000 O   0  0
   -6.4971    0.7455    0.0000 C   0  0
   -7.7988    1.4909    0.0000 C   0  0
   -9.0952    0.7364    0.0000 C   0  0
   -9.0900   -0.7636    0.0000 C   0  0
   -7.7884   -1.5091    0.0000 C   0  0
   -6.4920   -0.7546    0.0000 O   0  0
   -7.7801   -3.0099    0.0000 C   0  0
   -6.4774   -3.7536    0.0000 O   0  0
  -10.3865   -1.5181    0.0000 O   0  0
  -10.3969    1.4819    0.0000 O   0  0
   -7.8040    2.9909    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 O   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    5.1945    3.0046    0.0000 C   0  0
    3.8943    3.7525    0.0000 C   0  0
    2.5964    3.0004    0.0000 C   0  0
    6.4915    3.7597    0.0000 O   0  0
    6.4870    5.2597    0.0000 C   0  0
    5.1924   -3.0099    0.0000 O   0  0
    6.4915   -3.7614    0.0000 C   0  0
    7.7928   -3.0151    0.0000 C   0  0
    9.0897   -3.7688    0.0000 C   0  0
    9.0854   -5.2688    0.0000 C   0  0
    7.7843   -6.0151    0.0000 C   0  0
    6.4873   -5.2614    0.0000 O   0  0
   10.3823   -6.0225    0.0000 O   0  0
   10.3908   -3.0225    0.0000 O   0  0
    7.7971   -1.5151    0.0000 O   0  0
    5.1828   -6.0130    0.0000 O   0  0
    2.5796   -7.5040    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14  9  1  0
 14 15  2  0
 13 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 12  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 18 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
 30 32  1  0
 32 33  1  0
 29 34  1  0
 28 35  1  0
 27 36  1  0
 16 37  1  0
 10 38  1  0
 38 39  2  3
 39 40  1  0
 40 41  2  3
 41 42  1  0
 42 43  2  3
 43 38  1  0
 41 44  1  0
 44 45  1  0
  5 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 47  1  0
 50 53  1  0
 49 54  1  0
 48 55  1  0
  4 56  1  0
  3 57  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24604

> <plate>
PLATE 015

> <well>
D7

> <supplier_cmpd_name>
Epimedin B

> <ctcr_id>
12999

> <supplier_cmpd_id>
T6S2146

> <smiles>
CC1C(C(C(C(O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)OC4C(C(C(C(O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)OC6C(C(C(CO6)O)O)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{DB-050236,DB050236,FT-0686604,FT0686604,T6S2146,"Epimedin B"}

> <pdid>
PD078402

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{13916058}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 29 32  0  0  1  0            999 V2000
    2.6030   -2.9977    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8990   -0.7455    0.0000 O   0  0
    5.1996   -1.4928    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5973    1.5031    0.0000 O   0  0
   -2.5951    3.0039    0.0000 C   0  0  2  0  0  0
   -1.2935    3.7495    0.0000 O   0  0
   -1.2883    5.2495    0.0000 C   0  0  2  0  0  0
    0.0156    5.9928    0.0000 C   0  0
    1.3109    5.2364    0.0000 O   0  0
   -2.5848    6.0040    0.0000 C   0  0  1  0  0  0
   -2.5796    7.5040    0.0000 O   0  0
   -3.8864    5.2585    0.0000 C   0  0  2  0  0  0
   -5.1828    6.0129    0.0000 O   0  0
   -3.8915    3.7585    0.0000 C   0  0  1  0  0  0
   -5.1932    3.0130    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    1.2212   -2.3710    0.0000 O   0  0
   -0.2851   -2.9666    0.0000 C   0  0  2  0  0  0
    0.7319   -4.0693    0.0000 O   0  0
   -1.7758   -3.1330    0.0000 C   0  0  2  0  0  0
   -3.3076   -2.8808    0.0000 O   0  0
   -2.3947   -1.7666    0.0000 C   0  0  2  0  0  0
   -1.3019   -2.7941    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  6
 10  9  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  1
 13 14  1  0
 12 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  1
 17 19  1  0
 19 10  1  0
 19 20  1  6
 21  8  1  1
 21 22  1  0
 22  5  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  6
 27 28  1  0
 28 26  1  0
 28 21  1  0
 28 29  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24605

> <plate>
PLATE 015

> <well>
D8

> <supplier_cmpd_name>
Sesamoside

> <ctcr_id>
13205

> <supplier_cmpd_id>
T6S0743

> <smiles>
O=C(OC)C2=CO[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]4[C@]2(O)[C@H](O)[C@@H]3O[C@@]34C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Sesamoside,117479-87-5,117479875,C17H24O12,CHEMBL2048637,DTXSID00922430,HY-N0412,HYN0412,MFCD20274707,s9405,ZINC84652884,AKOS032946156,CCG-268887,CCG268887,3-HYDROXYHEXADECANOICACIDMETHYLESTER,3HYDRO
XYHEXADECANOICACIDMETHYLESTER,CS-0008942,CS0008942,N2284,W1758,T6S0743}

> <pdid>
PD086911

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{3082856}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
    6.3990    1.9369    0.0000 Cl  0  5
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 N   0  3
   -1.2991    5.2500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -3.8972    5.2500    0.0000 C   0  0
   -5.1962    6.0000    0.0000 C   0  0
   -5.5077    7.4665    0.0000 O   0  0
   -6.9995    7.6232    0.0000 C   0  0
   -7.6095    6.2529    0.0000 O   0  0
   -6.4952    5.2500    0.0000 C   0  0
   -6.4952    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 13  2  0
 17 18  1  0
 18 19  2  0
 19 11  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 10  1  0
 22 23  2  0
 23  6  1  0
 23 24  1  0
 24 25  2  0
 25  4  1  0
 25 26  1  0
 26 27  1  0
M  CHG  2   1  -1   8   1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24606

> <plate>
PLATE 015

> <well>
D9

> <supplier_cmpd_name>
Nitidine chloride

> <ctcr_id>
6268

> <supplier_cmpd_id>
T5S0761

> <smiles>
[Cl-].COc1cc2c[n+](C)c3c4cc5OCOc5cc4ccc3c2cc1OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Nitidine chloride",13063-04-2,13063042,"Nitidine (chloride)",NSC146397,UNII-XO8WQL69T8,UNIIXO8WQL69T8,XO8WQL69T8,"13063-04-2 (CHLORIDE)","13063042 (CHLORIDE)",Nitidinechloride,"NSC 146397",NSC-14639
7,Nitidine-Chloride,NitidineChloride,"Nitidine, chloride",angolinine,C21H18NO4.Cl,2,3-Dimethoxy-12-methyl-(1,3Dimethoxy12methyl(1,T5S0761,"WLN: T G6 D6 C665 EK SO UO THJ E1 IO1 JO1 &G"}

> <pdid>
PD027824

> <targets>
{Apoptosis,ERK,FAK,NF-ºB,p38 MAPK,Parasite,STAT,Topoisomerase}

> <classes>
{Anti-infection,Apoptosis,Cell Cycle/DNA Damage,JAK/STAT Signaling,MAPK/ERK Pathway,NF-ºB,Protein Tyrosine Kinase/RTK,Stem Cell/Wnt}

> <pubchem_cids>
{25659}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 67 72  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    2.5972    1.5031    0.0000 C   0  0
    3.8976    0.7554    0.0000 O   0  0
    2.5951    3.0039    0.0000 O   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8912    5.2578    0.0000 C   0  0  2  0  0  0
    5.1876    6.0124    0.0000 C   0  0  2  0  0  0
    5.1824    7.5124    0.0000 C   0  0  1  0  0  0
    3.8807    8.2579    0.0000 C   0  0  2  0  0  0
    2.5843    7.5034    0.0000 C   0  0  1  0  0  0
    2.5895    6.0034    0.0000 O   0  0
    1.2835    8.2520    0.0000 O   0  0
    1.2804    9.7528    0.0000 C   0  0
    2.5782   10.5051    0.0000 O   0  0
   -0.0204   10.5014    0.0000 C   0  0
   -0.0256   12.0014    0.0000 C   0  0
   -1.3272   12.7470    0.0000 C   0  0
   -2.6237   11.9925    0.0000 C   0  0
   -2.6185   10.4925    0.0000 C   0  0
   -1.3169    9.7470    0.0000 C   0  0
   -3.9150    9.7380    0.0000 O   0  0
   -3.9253   12.7380    0.0000 O   0  0
   -1.3324   14.2470    0.0000 O   0  0
    3.8786    9.7588    0.0000 O   0  0
    5.1768   10.5118    0.0000 C   0  0
    6.4772    9.7641    0.0000 O   0  0
    5.1747   12.0126    0.0000 C   0  0
    6.4712   12.7672    0.0000 C   0  0
    6.4660   14.2672    0.0000 C   0  0
    5.1644   15.0127    0.0000 C   0  0
    3.8679   14.2583    0.0000 C   0  0
    3.8731   12.7583    0.0000 C   0  0
    2.5663   15.0038    0.0000 O   0  0
    5.1592   16.5127    0.0000 O   0  0
    7.7624   15.0217    0.0000 O   0  0
    6.4811    8.2647    0.0000 O   0  0
    7.7823    7.5169    0.0000 C   0  0
    7.7849    6.0169    0.0000 O   0  0
    9.0810    8.2692    0.0000 C   0  0
   10.3827    7.5237    0.0000 C   0  0
   11.6792    8.2782    0.0000 C   0  0
   11.6740    9.7782    0.0000 C   0  0
   10.3724   10.5237    0.0000 C   0  0
    9.0759    9.7692    0.0000 C   0  0
   10.3672   12.0237    0.0000 O   0  0
   12.9705   10.5326    0.0000 O   0  0
   12.9808    7.5327    0.0000 O   0  0
    6.4884    5.2639    0.0000 O   0  0
    6.4915    3.7631    0.0000 C   0  0
    5.1938    3.0108    0.0000 O   0  0
    7.7924    3.0145    0.0000 C   0  0
    7.7977    1.5145    0.0000 C   0  0
    9.0993    0.7690    0.0000 C   0  0
   10.3957    1.5236    0.0000 C   0  0
   10.3905    3.0236    0.0000 C   0  0
    9.0889    3.7690    0.0000 C   0  0
   11.6869    3.7781    0.0000 O   0  0
   11.6974    0.7781    0.0000 O   0  0
    9.1045   -0.7309    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  5  8  1  0
  4  9  1  0
  2 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 14 13  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 18 20  1  1
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 27 29  1  0
 26 30  1  0
 25 31  1  0
 17 32  1  6
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 35  1  0
 39 41  1  0
 38 42  1  0
 37 43  1  0
 16 44  1  1
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 52 47  1  0
 51 53  1  0
 50 54  1  0
 49 55  1  0
 15 56  1  6
 56 57  1  0
 57 58  2  0
 57 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  2  0
 64 59  1  0
 63 65  1  0
 62 66  1  0
 61 67  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24607

> <plate>
PLATE 015

> <well>
D10

> <supplier_cmpd_name>
1,2,3,4,6-O-Pentagalloylglucose

> <ctcr_id>
11814

> <supplier_cmpd_id>
T3794

> <smiles>
c1c(cc(c(c1O)O)O)C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)c1cc(c(c(c1)O)O)O)OC(=O)c1cc(c(c(c1)O)O)O)OC(=O)c1cc(c(c(c1)O)O)O)OC(=O)c1cc(c(c(c1)O)O)O

> <pd_targets>
{F10,PRKCA,PRKCB,PRKCD,PRKCE,PRKCG,PRKCH,PRKCI,PRKCQ,PRKCZ,PRKD1,PRKD3,ANTXR2,XDH,BACE1,AMY1A,F2,SQLE,NS3}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Protease,Kinase,Oxidoreductase,Hydrolase,"Serine protease","Protein Kinase","Aspartic protease","Serine protease PA clan","AGC protein kinase group","Aspartic protease A
A clan","Serine protease S1A subfamily","AGC protein kinase PKC family","Aspartic protease A1A subfamily","Serine protease S29 family","AGC protein kinase PKC alpha subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","1.-.-.- Oxidoreductases","Lanosterol biosynthesis pathway","PA: Serine (S) Peptidases","AA: Aspartic (A) Peptidases","S1: Chymotrypsin","A1: Pepsin"}

> <pathway_reactome>
{Disease,Metabolism,"Metabolism of proteins","Diseases of hemostasis","Infectious disease","Metabolism of nucleotides","Amyloid fiber formation","Metabolism of lipids","Defects of contact activation s
ystem (CAS) and kallikrein/kinin system (KKS)","Uptake and actions of bacterial toxins","Nucleobase catabolism","Metabolism of steroids","Defective factor IX causes hemophilia B","Uptake and function 
of anthrax toxins","Purine catabolism","Defective factor VIII causes hemophilia A","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Defective F9 variant does not activate FX","Defective F8 c
leavage by thrombin","Activation of gene expression by SREBF (SREBP)"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{14937-32-7,14937327,"1,2,3,4,6-penta-O-galloyl-beta-D-glucopyranose","1,2,3,4,6pentaOgalloylbetaDglucopyranose","1,2,3,4,6-Pentagalloylglucose","1,2,3,4,6Pentagalloylglucose","Pentagalloyl glucose","
1,2,3,4,6-Pgg","1,2,3,4,6Pgg","1,2,3,4,6-Penta-O-galloyl-beta-D-glucose","1,2,3,4,6PentaOgalloylbetaDglucose","1,2,3,4,6-o-Pentagalloylglucose","1,2,3,4,6oPentagalloylglucose",UNII-3UI3K8W93I,UNII3UI3
K8W93I,1,2,3,4,T3794,"1,2,3,4,6-O-Pentagalloylglucose"}

> <pdid>
PD011954

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{65238}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 30 34  0  0  1  0            999 V2000
    2.6018   -5.9994    0.0000 C   0  0
    3.9008   -5.2492    0.0000 O   0  0
    3.9014   -3.7484    0.0000 C   0  0
    2.6012   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.8967   -0.7484    0.0000 C   0  0
    5.1969   -1.4963    0.0000 C   0  0
    6.4939   -0.7411    0.0000 O   0  0
    6.4894    0.7589    0.0000 C   0  0
    5.1993   -2.9963    0.0000 C   0  0
    6.4987   -3.7473    0.0000 O   0  0
    6.4990   -5.2473    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.3114    2.9665    0.0000 C   0  0
    1.8032    3.1233    0.0000 O   0  0
    2.4133    1.7530    0.0000 C   0  0
    3.8805    1.4410    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.7124   -4.0030    0.0000 O   0  0
   -3.1022   -5.3733    0.0000 C   0  0
   -1.6105   -5.2165    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10  3  1  0
 10 11  1  0
 11 12  1  0
 13  5  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  1
 16 17  1  0
 17 18  1  0
 14 18  1  1
 18 19  2  0
 15 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 24  2  0
 28 29  1  0
 29 30  2  0
 30 13  1  0
 30 22  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24608

> <plate>
PLATE 015

> <well>
D11

> <supplier_cmpd_name>
Picropodophyllotoxin

> <ctcr_id>
742

> <supplier_cmpd_id>
T3S0027

> <smiles>
COc1cc(cc(OC)c1OC)[C@H]2[C@H]3[C@H](COC3=O)[C@@H](O)c4cc5OCOc5cc24

> <pd_targets>
{TUBB2B,TUBA1A,LMNA,HIF1A,CYP3A4,TUBA1B,TUBA1C,TUBA3C,TUBA3E,TUBA4A,TUBB,TUBB1,TUBB2A,TUBB3,TUBB4A,TUBB4B,TUBB6,TUBB8,E2,LEF,NR3C1,CYP2C19,NR0B1,CYP2C9,TUBB5,TOP2A,IGF1R,GMNN,NFO,NPSR1,MTOR}

> <pathway_gtopdb>
{"Structural protein","Other nuclear protein","Transcription factor",Enzyme,"Cytochrome P450",Protease,"Nuclear receptor",Isomerase,"Cytochrome P450 family 3","Metallo protease","Nuclear hormone recep
tor subfamily 3","Cytochrome P450 family 2","Nuclear hormone receptor subfamily 0","Cytochrome P450 family 3A","Metallo protease MAE clan","Nuclear hormone receptor subfamily 3 group C","Cytochrome P4
50 family 2C","Nuclear hormone receptor subfamily 0 group B","Cytochrome P450 3A4","Metallo protease M34 family","Nuclear hormone receptor subfamily 3 group C member 1","Cytochrome P450 2C19","Nuclear
 hormone receptor subfamily 0 group B member 1","Cytochrome P450 2C9",Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase InsR family","Unclassified protein","Membrane receptor"
,Hydrolase,"Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Atypical protein kinase group","Neuropeptide receptor","Atypical protein k
inase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","Cytochrome P450","Nuclear hormone receptors",Tubulins,"DNA topoisomerases","CYP3 family","Steroid hormone receptors","CYP2 family: drug metabolising subset"
,"0B. DAX-like receptors","3C. 3-Ketosteroid receptors","Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type II RTKs: Insulin receptor family","G pro
tein-coupled receptors","Kinases (EC 2.7.x.x)","Neuropeptide S receptor",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Cell Cycle","Cellular responses to external stimuli",Metabolism,Disease,"Gene expression (Transcription)",Mitotic,"Cellular responses to stress","Metabolism of lipids","Infectious disease","RNA Poly
merase II Transcription","Biological oxidations","M Phase","Cellular response to hypoxia","Biosynthesis of specialized proresolving mediators (SPMs)","Uptake and actions of bacterial toxins","Generic 
Transcription Pathway","Mitotic G2-G2/M phases","Phase I - Functionalization of compounds","Mitotic G1 phase and G1/S transition","Mitotic Metaphase and Anaphase","Oxygen-dependent proline hydroxylati
on of Hypoxia-inducible Factor Alpha","Biosynthesis of DHA-derived SPMs","Uptake and function of anthrax toxins","FOXO-mediated transcription","G2/M Transition","Cytochrome P450 - arranged by substrat
e type","Nuclear Receptor transcription pathway","G0 and Early G1","Mitotic Anaphase","Biosynthesis of maresins","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Centr
osome maturation",Xenobiotics,"Transcription of E2F targets under negative control by DREAM complex","Nuclear Envelope (NE) Reassembly","Biosynthesis of maresin-like SPMs","Loss of proteins required f
or interphase microtubule organization from the centrosome","CYP2E1 reactions","Sealing of the nuclear envelope (NE) by ESCRT-III","Initiation of Nuclear Envelope (NE) Reformation","Loss of Nlp from m
itotic centrosomes","Signal Transduction","Signaling by Receptor Tyrosine Kinases","Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)","IGF1R signaling cascade","IRS-related events tri
ggered by IGF1R","Leishmania infection","G1/S Transition","Leishmania parasite growth and survival","Transcriptional Regulation by TP53","Activation of the pre-replicative complex","Anti-inflammatory 
response favouring Leishmania parasite infection","Regulation of TP53 Activity","ADORA2B mediated anti-inflammatory cytokines production","Regulation of TP53 Expression and Degradation","Regulation of
 TP53 Degradation"}

> <broad_targets>
{IGF1R,TOP2A,TUBA4A,TUBB}

> <broad_moa>
{"microtubule inhibitor","tubulin polymerization inhibitor"}

> <synonyms>
{Picropodophyllin,Picropodophyllotoxin,477-47-4,477474,AXL1717,"Picropodophyllin (PPP)",(-)PPP,()PPP,"IGF-1R Inhibitor, PPP","IGF1R Inhibitor, PPP",UNII-0F35AOI227,UNII0F35AOI227,"AXL1717 (Picropodoph
yllotoxin)",NSC36407,CHEBI:75251,0F35AOI227,AXL-1717,NSC-36407,"cyclolignan PPP",picro,T6943,T3S0027,T1121,1504410,Podophyllotoxin,PICROPODOPHYLLOTOXIN}

> <pdid>
PD000047

> <targets>
{IGF-1R,Apoptosis}

> <classes>
{antineoplastic,10% cytotoxicity of podophyllotoxin,Apoptosis,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{72435}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 38 42  0  0  1  0            999 V2000
    2.5793    0.0316    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0  1  0  0  0
   -5.1961   -1.5000    0.0000 C   0  0  1  0  0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -7.7942   -1.5000    0.0000 C   0  0
   -7.7942   -3.0000    0.0000 C   0  0  2  0  0  0
   -6.4952   -3.7500    0.0000 C   0  0  2  0  0  0
   -6.4952   -5.2500    0.0000 C   0  0
   -7.7942   -6.0000    0.0000 C   0  0  1  0  0  0
   -9.0932   -5.2501    0.0000 C   0  0  1  0  0  0
   -9.0933   -3.7501    0.0000 C   0  0  2  0  0  0
  -10.3735   -4.5317    0.0000 C   0  0
   -9.0568   -2.2701    0.0000 C   0  0
   -9.8969   -1.7277    0.0000 O   0  0
  -10.3923   -6.0001    0.0000 O   0  0
   -7.7942   -7.5000    0.0000 O   0  0
   -5.1961   -4.5000    0.0000 C   0  0
   -5.1962   -0.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0
   -4.7631   -0.2500    0.0000 C   0  0
   -2.5988   -0.0004    0.0000 C   0  0
   -2.5994   -1.0004    0.0000 O   0  0
   -3.4647    0.4998    0.0000 O   0  0
    1.2626   -2.2300    0.0000 C   0  0
    2.5617   -2.9798    0.0000 O   0  0
   -0.0368   -2.9810    0.0000 O   0  0
   -0.0372   -4.4810    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 12 11  1  6
 12 13  1  0
 13  8  1  0
 13 14  1  0
 14 15  1  0
 16 15  1  6
 16 17  1  0
 17 12  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 20 25  1  6
 19 26  1  6
 17 27  1  6
 13 28  1  6
  9 29  1  0
 29  5  1  0
 29 30  1  1
 30  2  1  0
  8 31  1  1
  5 32  1  6
 32 33  2  0
 32 34  1  0
  2 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24609

> <plate>
PLATE 015

> <well>
E2

> <supplier_cmpd_name>
Phytolaccagenin

> <ctcr_id>
13792

> <supplier_cmpd_id>
T3387

> <smiles>
C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Phytolaccagenin,Phytolaccagenine,1802-12-6,1802126,UNII-18YX12Q68B,UNII18YX12Q68B,18YX12Q68B,"Jaligonic acid 30-methyl ester","Jaligonic acid 30methyl ester",C31H48O7,"NSC 116453",SCHEMBL1050612,HY-N
1433,HYN1433,MFCD09953799,s9218,ZINC96023840,AKOS037514779,CCG-269930,CCG269930,CS-0016865,CS0016865,W2529,Q-100213,Q100213,Q272520,T3387}

> <pdid>
PD056587

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{21594228}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 56 62  0  0  0  0            999 V2000
    7.1430   -3.6911    0.0000 C   0  0
    6.1812   -2.5401    0.0000 C   0  0
    4.7025   -2.7967    0.0000 C   0  0
    4.1861   -4.2050    0.0000 C   0  0
    3.7401   -1.6450    0.0000 C   0  0
    4.2565   -0.2367    0.0000 O   0  0
    2.2614   -1.9017    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    3.8971    0.7500    0.0000 C   0  0
    5.1962    1.5000    0.0000 C   0  0
    5.1961    3.0000    0.0000 C   0  0
    3.8971    3.7500    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.3879    2.1961    0.0000 O   0  0
   -2.7265    1.1905    0.0000 C   0  0
   -3.6004   -0.0286    0.0000 C   0  0
   -2.7110   -1.2365    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3070   -5.2494    0.0000 O   0  0
    2.6016   -2.9971    0.0000 C   0  0
   -1.4427   -2.2431    0.0000 C   0  0
   -3.1586   -2.6662    0.0000 C   0  0
   -4.6221   -2.9949    0.0000 O   0  0
   -2.1425   -3.7697    0.0000 C   0  0
    6.4943    3.7532    0.0000 O   0  0
    6.4922    5.2540    0.0000 C   0  0
    7.7886    6.0086    0.0000 C   0  0
    7.7834    7.5086    0.0000 C   0  0
    6.4818    8.2541    0.0000 C   0  0
    5.1853    7.4995    0.0000 C   0  0
    5.1905    5.9996    0.0000 O   0  0
    3.8837    8.2450    0.0000 C   0  0
    6.4735    9.7549    0.0000 O   0  0
    5.1701   10.4989    0.0000 C   0  0
    5.1596   11.9989    0.0000 C   0  0
    3.8554   12.7399    0.0000 C   0  0
    2.5616   11.9809    0.0000 C   0  0
    2.5720   10.4809    0.0000 C   0  0
    3.8762    9.7400    0.0000 O   0  0
    1.2781    9.7220    0.0000 C   0  0
    1.2574   12.7219    0.0000 O   0  0
    3.8419   14.2407    0.0000 O   0  0
    2.5366   14.9798    0.0000 C   0  0
    6.4534   12.7579    0.0000 O   0  0
    9.0821    8.2608    0.0000 O   0  0
   10.3827    7.5135    0.0000 C   0  0
    2.5981    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18  9  1  0
 18 19  1  0
 19 20  1  0
 20 18  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 24 25  1  0
 25  8  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 24 30  1  0
 23 31  1  0
 31 32  2  0
 31 33  1  0
 13 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 35  1  0
 39 41  1  0
 38 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 43  1  0
 47 49  1  0
 46 50  1  0
 45 51  1  0
 51 52  1  0
 44 53  1  0
 37 54  1  0
 54 55  1  0
 10 56  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24610

> <plate>
PLATE 015

> <well>
E3

> <supplier_cmpd_name>
Tenacissoside G

> <ctcr_id>
13793

> <supplier_cmpd_id>
T6S1842

> <smiles>
CC=C(C)C(=O)OC1C2C3(CCC(CC3CCC24C5(O4)CCC(C5(C1OC(=O)C)C)C(=O)C)OC6CC(C(C(O6)C)OC7C(C(C(C(O7)C)O)OC)O)OC)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Tenacissoside G",191729-43-8,191729438,T6S1842}

> <pdid>
PD117898

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{137796431}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    3.3874   -4.6783    0.0000 O   0  0
    1.8954   -4.8324    0.0000 C   0  0
    1.2833   -6.2019    0.0000 O   0  0
    1.0157   -3.6164    0.0000 C   0  0
    1.6281   -2.2462    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 N   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10  6  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24611

> <plate>
PLATE 015

> <well>
E4

> <supplier_cmpd_name>
Urocanic acid

> <ctcr_id>
13135

> <supplier_cmpd_id>
T4759

> <smiles>
OC(=O)\C=C\C1=CNC=N1

> <pd_targets>
{CYP3A4,TSHR}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Cytochrome P450","Family A G protein-coupled receptor","Cytochrome P450 family 3","Peptide receptor (family A GPCR)","Cytochrome P450 family 3A","Glycohormone receptor","C
ytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","CYP3 family","Glycoprotein hormone receptors"}

> <pathway_reactome>
{Metabolism,Disease,"Metabolism of lipids","Infectious disease","Biosynthesis of specialized proresolving mediators (SPMs)","Leishmania infection","Biosynthesis of DHA-derived SPMs","Leishmania parasi
te growth and survival","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokine
s production"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"urocanic acid","4-imidazoleacrylic acid","4imidazoleacrylic acid",104-98-3,104983,"trans-Urocanic acid","transUrocanic acid",urocanate,3465-72-3,3465723,"Urocaninic acid","imidazoleacrylic acid","5-
Imidazoleacrylic acid","5Imidazoleacrylic acid","3-Imidazol-4-ylacrylic acid","3Imidazol4ylacrylic acid","Imidazole-4-acrylic acid","Imidazole4acrylic acid",(2E)-3-(1H-IMIDAZOL-,(2E)3(1HIMIDAZOL,T4759
,"Urocanic acid"}

> <pdid>
PD039374

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{736715}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  8  7  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 O   0  0
    5.2000    0.0000    0.0000 P   0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.4989   -0.7502    0.0000 O   0  0
    6.4992    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24612

> <plate>
PLATE 015

> <well>
E5

> <supplier_cmpd_name>
O-Phosphorylethanolamine

> <ctcr_id>
13140

> <supplier_cmpd_id>
T4881

> <smiles>
NCCOP(O)(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{PHOSPHORYLETHANOLAMIN,O-Phosphoethanolamine,OPhosphoethanolamine,"2-Aminoethyl dihydrogen phosphate","2Aminoethyl dihydrogen phosphate",O-Phosphorylethanolamine,OPhosphorylethanolamine,1071-23-4,1071
234,phosphoethanolamine,Phosphorylethanolamine,"Colamine phosphate","ethanolamine phosphate",O-Phosphocolamine,OPhosphocolamine,Phosphonoethanolamine,Ethanol,T4881}

> <pdid>
PD060265

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{1015}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 26 29  0  0  0  0            999 V2000
    6.3990    0.8119    0.0000 Cl  0  5
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 C   0  0
   -6.8067    5.2165    0.0000 O   0  0
   -8.2985    5.3732    0.0000 C   0  0
   -8.9086    4.0029    0.0000 O   0  0
   -7.7943    2.9999    0.0000 C   0  0
   -7.7943    1.4999    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 N   0  3
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3032   -3.7490    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  2  0
 16 17  1  0
 17 18  2  0
 18 10  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21  9  1  0
 21 22  2  0
 22 23  1  0
 23  7  1  0
 23 24  2  0
 24  4  1  0
 24 25  1  0
 25 26  1  0
M  CHG  2   1  -1  21   1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24613

> <plate>
PLATE 015

> <well>
E6

> <supplier_cmpd_name>
Berberine

> <ctcr_id>
5845

> <supplier_cmpd_id>
T4S0797

> <smiles>
[Cl-].COc1ccc2cc3c4cc5OCOc5cc4CC[n+]3cc2c1OC

> <pd_targets>
{PTPN1,SENP8,NA,BCHE,FTSZ,TERT,GSC2,TSHR,KCNH2,CYP1B1,ALDH1A1,CYP2D6,ACHE,HIF1A,ALD,IMPA1,KMT2A,MEN1,CYP3A4,MAPT,CYP1A2,HTT,HTR4,RAD52,LEF,RORC,LMNA,AMPC,AKR1C3,AKR1C2,ADRA2B,CHRM1,ADRA2C,HTR2B,SIGMAR
1,NPSR1,SAE1,UBA2,POLB,KDM4E,UBE2I,HPGD}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Membrane receptor","Ion channel","Transcription factor","Epigenetic regulator","Unclassified protein","Other nuclear protein",Phosphatase,Protease,Hydrolase,Transfer
ase,"Family A G protein-coupled receptor","Voltage-gated ion channel","Cytochrome P450",Oxidoreductase,Reader,"Nuclear receptor","Protein Phosphatase","Cysteine protease","Peptide receptor (family A G
PCR)","Potassium channels","Cytochrome P450 family 1","Cytochrome P450 family 2",Bromodomain,"Cytochrome P450 family 3","Small molecule receptor (family A GPCR)","Metallo protease","Nuclear hormone re
ceptor subfamily 1","Tyrosine protein phosphatase","Cysteine protease CE clan","Glycohormone receptor","Voltage-gated potassium channel","Cytochrome P450 family 1B","Cytochrome P450 family 2D","Cytoch
rome P450 family 3A","Cytochrome P450 family 1A","Monoamine receptor","Metallo protease MAE clan","Nuclear hormone receptor subfamily 1 group F","Cysteine protease C48 family","Cytochrome P450 1B1","C
ytochrome P450 2D6","Cytochrome P450 3A4","Cytochrome P450 1A1","Serotonin receptor","Metallo protease M34 family","Nuclear hormone receptor subfamily 1 group F member 3","Adrenergic receptor","Acetyl
choline receptor",Aminoacyltransferase,Eraser,"Lysine demethylase","Short peptide receptor (family A GPCR)","Jumonji domain-containing","Neuropeptide receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Other protein targets",Phosphatases,"Peptidases and proteinases","Acetylcholine turnover","G protein-coupled receptors","Voltage-gated ion channels","Cytochrome P450
","Inositol phosphate turnover","Nuclear hormone receptors","Eicosanoid turnover","Sigma receptors","Protein tyrosine phosphatases non-receptor type (PTPN)","CE: Cysteine (C) Peptidases","Glycoprotein
 hormone receptors","Potassium channels","CYP1 family","CYP2 family: drug metabolising subset","Inositol monophosphatase","CYP3 family","5-Hydroxytryptamine receptors","1F. Retinoic acid-related orpha
ns","Prostaglandin synthases",Adrenoceptors,"Acetylcholine receptors (muscarinic)","C48: Ulp1 endopeptidase","Voltage-gated potassium channels","Chromatin modifying enzymes","Neuropeptide S receptor",
"1.14.11.- Histone demethylases"}

> <pathway_reactome>
{"Gene expression (Transcription)","Metabolism of proteins",Metabolism,"Cell Cycle",Disease,"Muscle contraction","Cellular responses to external stimuli","Neuronal System","DNA Repair","Signal Transdu
ction","RNA Polymerase II Transcription","Post-translational protein modification","Metabolism of lipids","Chromosome Maintenance","Infectious disease","Cardiac conduction","Biological oxidations","Ce
llular responses to stress","Inositol phosphate metabolism","Transmission across Chemical Synapses","DNA Double-Strand Break Repair",Mitotic,"Signaling by GPCR","Generic Transcription Pathway",Deubiqu
itination,"Phospholipid metabolism","Telomere Maintenance","Leishmania infection","Phase 3 - rapid repolarisation","Phase I - Functionalization of compounds","Cellular response to hypoxia","Influenza 
Infection","Synthesis of IP2",IP,"and Ins in the cytosol","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal transmission","Homology Direct
ed Repair","Uptake and actions of bacterial toxins","M Phase","Metabolism of steroids","GPCR ligand binding","SARS-CoV Infections","Transcriptional Regulation by MECP2","UCH proteinases","Glycerophosp
holipid biosynthesis","Extension of Telomeres","Leishmania parasite growth and survival","Cytochrome P450 - arranged by substrate type","Ethanol oxidation","Oxygen-dependent proline hydroxylation of H
ypoxia-inducible Factor Alpha","Virus Assembly and Release","Biosynthesis of DHA-derived SPMs","Activation of NMDA receptors and postsynaptic events","HDR through Homologous Recombination (HRR) or Sin
gle Strand Annealing (SSA)","Uptake and function of anthrax toxins","Transcriptional regulation by RUNX3","Mitotic Metaphase and Anaphase","Bile acid and bile salt metabolism","Class A/1 (Rhodopsin-li
ke receptors)","Potential therapeutics for SARS","MECP2 regulates neuronal receptors and channels","Synthesis of PC","Telomere Extension By Telomerase","Anti-inflammatory response favouring Leishmania
 parasite infection","Endogenous sterols",Xenobiotics,"Assembly of Viral Components at the Budding Site","Biosynthesis of maresins","Post NMDA receptor activation events","Regulation of MECP2 expressi
on and activity","HDR through Single Strand Annealing (SSA)","RUNX3 Regulates Immune Response and Cell Migration","Mitotic Anaphase","Synthesis of bile acids and bile salts","Amine ligand-binding rece
ptors","ADORA2B mediated anti-inflammatory cytokines production","CYP2E1 reactions","Transport of HA trimer","NA tetramer and M2 tetramer from the endoplasmic reticulum to the Golgi Apparatus","Biosyn
thesis of maresin-like SPMs","Activation of AMPK downstream of NMDARs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembly","Synthesis of bile acids an
d bile salts via 24-hydroxycholesterol",Adrenoceptors,"Muscarinic acetylcholine receptors","Serotonin receptors","Initiation of Nuclear Envelope (NE) Reformation","Base Excision Repair",SUMOylation,"R
esolution of Abasic Sites (AP sites)","Processing and activation of SUMO","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","SUMO is conjugated to E1 (UBA2:SAE1)","PCNA-De
pendent Long Patch Base Excision Repair","Biosynthesis of D-series resolvins","Postmitotic nuclear pore complex (NPC) reformation"}

> <broad_targets>
{LDLR}

> <broad_moa>
{"LDL receptor activator"}

> <synonyms>
{"berberine chloride","Berberine hydrochloride",633-65-8,633658,"Natural Yellow 18","Berberinium chloride","Berberine (chloride)","Berberine HCl",UNII-UOT4O1BYV8,UNIIUOT4O1BYV8,"Berberin  hydrochlorid
e",Benzodioxide,MFCD00011939,UOT4O1BYV8,NSC-163088,NSC163088,MLS002702530,T4S0797,T0461,1500811,"NSC 163088",Berberine,"BERBERINE CHLORIDE","Berberine chloride"}

> <pdid>
PD006954

> <targets>
{Antibiotic,Autophagy,Bacterial,Reactive Oxygen Species,Topoisomerase}

> <classes>
{cholinesterase,alpha2 agonist,antiinflammatory,antibacterial,antifungal,antitrypanosomal,immunostimulant,antiarrhythmic,anticonvulsant,antineoplastic,Anti-infection,Autophagy,Cell Cycle/DNA Damage,Im
munology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{12456,6426334}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  9  8  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 O   0  0
    7.7992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24614

> <plate>
PLATE 015

> <well>
E7

> <supplier_cmpd_name>
Monoethyl malonic acid

> <ctcr_id>
13142

> <supplier_cmpd_id>
T4773

> <smiles>
CCOC(=O)CC(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Ethyl hydrogen malonate",1071-46-1,1071461,"3-ethoxy-3-oxopropanoic acid","3ethoxy3oxopropanoic acid","Monoethyl malonate","monoethyl malonic acid","mono-Ethyl malonate","monoEthyl malonate","maloni
c acid monoethyl ester","Monoethyl hydrogen malonate",MFCD00020490,"malonic acid monoeth",T4773,"Monoethyl malonic acid"}

> <pdid>
PD099085

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{70615}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 15 15  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 O   0  0
   -7.7996    1.4882    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24615

> <plate>
PLATE 015

> <well>
E8

> <supplier_cmpd_name>
FERULIC ACID METHYL ESTER

> <ctcr_id>
13462

> <supplier_cmpd_id>
TL0004

> <smiles>
Oc1ccc(cc1OC)/C=C/C(=O)OC

> <pd_targets>
{EPHX2}

> <pathway_gtopdb>
{Enzyme,Protease,"Serine protease","Serine protease SC clan","Serine protease S33 family"}

> <pathway_chembl>
{Enzymes,Hydrolases}

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

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Methyl ferulate","Ferulic acid methyl ester",2309-07-1,2309071,"methyl 3-(4-hydroxy-3-methoxyphenyl)acrylate","methyl 3(4hydroxy3methoxyphenyl)acrylate",trans-methylferulate,transmethylferulate,2232
9-76-6,22329766,"Ferulic acid methylester","methyl 4-hydroxy-3-methoxycinnamate","methyl 4hydroxy3methoxycinnamate",CHEBI:67379,"2-Propenoic ac","2Propenoic ac",TL0004,"FERULIC ACID METHYL ESTER"}

> <pdid>
PD012054

> <targets>
{Others}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{5357283}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 23 26  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    2.6003    5.9978    0.0000 O   0  0
    3.8983    5.2459    0.0000 C   0  0
    0.0000    7.5000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 N   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14  9  1  0
 14  5  1  0
 12 15  1  0
 15 16  1  0
 11 17  1  0
  7 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21  6  1  0
 21 22  2  3
 22  3  1  0
  4 23  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24616

> <plate>
PLATE 015

> <well>
E9

> <supplier_cmpd_name>
Norisoboldine

> <ctcr_id>
12371

> <supplier_cmpd_id>
T5S1895

> <smiles>
COC1=C(C2=C3C(CC4=CC(=C(C=C42)OC)O)NCCC3=C1)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Laurelliptine,(+)-Laurelliptine,(+)Laurelliptine,(+)-N-Norisoboldine,(+)NNorisoboldine,CHEMBL4091285,SCHEMBL11055620,"1,9-dihydroxy-2,10-dimethoxynoraporphine","1,9dihydroxy2,10dimethoxynoraporphine"
,FT-0686668,FT0686668,"2,10-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo(de,g)quinoline-1,9-diol","2,10dimethoxy5,6,6a,7tetrahydro4Hdibenzo(de,g)quinoline1,9diol",T5S1895,Norisoboldine}

> <pdid>
PD087588

> <targets>
{MAPK}

> <classes>
{MAPK}

> <pubchem_cids>
{14539910}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 14 14  0  0  0  0            999 V2000
    6.4983   -0.7414    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.3164   -2.2191    0.0000 C   0  0
   -1.3163   -2.2193    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11  6  1  0
 11 12  1  0
 11 13  1  0
  7 14  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24617

> <plate>
PLATE 015

> <well>
E10

> <supplier_cmpd_name>
Damascenone

> <ctcr_id>
13794

> <supplier_cmpd_id>
T2P2870

> <smiles>
CC=CC(=O)C1=C(C=CCC1(C)C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"2-BUTEN-1-ONE, 1-(2,6,6-TRIMETHYL-1,3-CYCLOHEXADIEN-1-YL)-","2BUTEN1ONE, 1(2,6,6TRIMETHYL1,3CYCLOHEXADIEN1YL)","2,6,6-Trimethyl-1-crotonyl-1,3-cyclohexadiene","2,6,6Trimethyl1crotonyl1,3cyclohexadie
ne",(Z)-damascenone,(Z)damascenone,DTXSID6041397,59739-63-8,59739638,FT-0600460,FT0600460,FT-0665457,FT0665457,"2,6,6-trimethyl-1-(but-2-enoyl)-cyclohexa-1,3-dien","2,6,6trimethyl1(but2enoyl)cyclohexa
1,3dien",1-(2,1(2,6,6-trimethy,6trimethy,T2P2870,Damascenone}

> <pdid>
PD123943

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{62775}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 10 11  0  0  0  0            999 V2000
   -5.1125   -0.6008    0.0000 C   0  0
   -3.7700   -1.2700    0.0000 C   0  0
   -3.7062   -2.7686    0.0000 C   0  0
   -1.6800   -1.2700    0.0000 C   0  0
   -0.5600   -0.5900    0.0000 C   0  0
   -0.5600    0.7500    0.0000 C   0  0
   -1.7700    1.3700    0.0000 C   0  0
   -1.8260    2.8690    0.0000 C   0  0
   -2.9000    0.6800    0.0000 C   0  0
   -2.9200   -0.5900    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9  2  1  0
  9 10  1  0
 10  4  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24618

> <plate>
PLATE 015

> <well>
E11

> <supplier_cmpd_name>
ALPHA-PINENE

> <ctcr_id>
13795

> <supplier_cmpd_id>
TL0003

> <smiles>
CC2(C)C1CC=C(C)C2C1

> <pd_targets>
{TSHR,MAPK1}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Family A G protein-coupled receptor",Kinase,"Peptide receptor (family A GPCR)","Protein Kinase","Glycohormone receptor","CMGC protein kinase group","CMGC protein kinase MA
PK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Kinases (EC 2.7.x.x)","Glycoprotein hormone receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Mitogen-activated protein kinases (MAP kinases
)","ERK subfamily"}

> <pathway_reactome>
{Disease,"Immune System","Infectious disease","Innate Immune System","Leishmania infection","Toll-like Receptor Cascades","Leishmania parasite growth and survival","Toll Like Receptor 5 (TLR5) Cascade
","Anti-inflammatory response favouring Leishmania parasite infection","MyD88 cascade initiated on plasma membrane","ADORA2B mediated anti-inflammatory cytokines production","MAP kinase activation","M
APK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{LPHAPINEN,ALPHA-PINENE,ALPHAPINENE,2-Pinene,2Pinene,80-56-8,80568,"Acintene A",.alpha.-Pinene,.alpha.Pinene,"2,6,6-Trimethylbicyclo(3.1.1)hept-2-ene","2,6,6Trimethylbicyclo(3.1.1)hept2ene",pin-2(3)-e
ne,pin2(3)ene,(+/-)-2-Pinene,(+/)2Pinene,"Pinene isomer","Bicyclo(3.1.1)hept-2-ene, 2,6,6-trimethyl-","Bicyclo(3.1.1)hept2ene, 2,6,6trimethyl",(+/-)-alpha-Pinene,(+/)alphaPinene,(+-)-2-pinene,(+)2pine
ne,"PINENE, ALPHA",4,6,TL0003}

> <pdid>
PD057834

> <targets>
{Antifungal}

> <classes>
{Microbiology&virology}

> <pubchem_cids>
{6654}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 23 24  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -7.8029    2.9887    0.0000 O   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4003    1.4841    0.0000 C   0  0
  -11.6990    0.7318    0.0000 C   0  0
  -13.0007    1.4773    0.0000 C   0  0
  -14.2971    0.7228    0.0000 C   0  0
  -14.2919   -0.7772    0.0000 C   0  0
  -15.5883   -1.5317    0.0000 O   0  0
  -12.9903   -1.5227    0.0000 C   0  0
  -11.6938   -0.7682    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 15  1  0
  5 22  1  0
 22 23  2  0
 23  2  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24619

> <plate>
PLATE 015

> <well>
F2

> <supplier_cmpd_name>
Bisdemethoxycurcumin

> <ctcr_id>
12508

> <supplier_cmpd_id>
TL0007

> <smiles>
Oc2ccc(/C=C/C(=O)CC(=O)/C=C/c1ccc(O)cc1)cc2

> <pd_targets>
{GLO1,POL,PTGS2,CAMK2A,ACHE,AKR1B10,AKR1B1,TLR9,CDR1,SSSIM}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Transporter,Lyase,Hydrolase,Oxidoreductase,Kinase,"Toll-like and Il-1 receptors","Primary active transporter","Protein Kinase","ATP-binding cassette","CAMK protein kinase g
roup","ABCB subfamily","CAMK protein kinase CAMK2 family"}

> <pathway_chembl>
{Enzymes,Receptors,"Eicosanoid turnover","Kinases (EC 2.7.x.x)","Acetylcholine turnover","1.-.-.- Oxidoreductases","Catalytic receptors",Cyclooxygenase,"CAMK: Calcium/calmodulin-dependent protein kina
ses","Pattern recognition receptors","CAMK2 family","Toll-like receptor family"}

> <pathway_reactome>
{Metabolism,"Neuronal System","Immune System","The citric acid (TCA) cycle and respiratory electron transport","Metabolism of lipids","Transmission across Chemical Synapses","Metabolism of vitamins an
d cofactors","Innate Immune System","Pyruvate metabolism and Citric Acid (TCA) cycle","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal tr
ansmission","Phospholipid metabolism","Metabolism of fat-soluble vitamins","Metabolism of steroids","Toll-like Receptor Cascades","Pyruvate metabolism","Biosynthesis of DPA-derived SPMs","Activation o
f NMDA receptors and postsynaptic events","Glycerophospholipid biosynthesis","Retinoid metabolism and transport","Metabolism of steroid hormones","Toll Like Receptor 7/8 (TLR7/8) Cascade","Biosynthesi
s of DPAn-3 SPMs","Post NMDA receptor activation events","Synthesis of PC","Pregnenolone biosynthesis","MyD88 dependent cascade initiated on endosome","CREB1 phosphorylation through NMDA receptor-medi
ated activation of RAS signaling","TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation","Ras activation upon Ca2+ influx through NMDA receptor"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Bisdemethoxycurcumin,33171-05-0,33171050,Didemethoxycurcumin,"Curcumin III","(1E,6E)-1,7-bis(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione","(1E,6E)1,7bis(4hydroxyphenyl)hepta1,6diene3,5dione",Bis(4-hydr
oxycinnamoyl)methane,Bis(4hydroxycinnamoyl)methane,24939-16-0,24939160,Bis-demethoxycurcumin,Bis(p-hydroxycinnamoyl)methane,Bis(phydroxycinnamoyl)methane,UNII-2EFO1BP,UNII2EFO1BP,TL0007}

> <pdid>
PD011968

> <targets>
{p300,Wnt/¦Â-catenin}

> <classes>
{Chromatin/Epigenetic,"Cytoskeletal Signaling"}

> <pubchem_cids>
{5315472}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 24 27  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    2.5980    6.0000    0.0000 C   0  0
    2.5980    7.5000    0.0000 C   0  0
    1.2990    8.2500    0.0000 C   0  0
    1.3020    9.7509    0.0000 O   0  0
    2.6021   10.4990    0.0000 C   0  0
   -0.0001    7.5000    0.0000 C   0  0
   -1.2983    8.2531    0.0000 O   0  0
   -1.2962    9.7531    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 N   0  3
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 16  7  1  0
 16 17  1  0
 17 18  2  0
 18  5  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21  4  2  0
 21 22  1  0
 22 23  2  0
 23  2  1  0
 23 24  1  0
M  CHG  1  18   1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24620

> <plate>
PLATE 015

> <well>
F3

> <supplier_cmpd_name>
Demethyleneberberine

> <ctcr_id>
12455

> <supplier_cmpd_id>
T4S0800

> <smiles>
Oc1cc2c3cc4ccc(OC)c(OC)c4c[n+]3CCc2cc1O

> <pd_targets>
{RAC1,CYP1B1}

> <pathway_gtopdb>
{Enzyme,Hydrolase,"Cytochrome P450","Cytochrome P450 family 1","Cytochrome P450 family 1B","Cytochrome P450 1B1"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP1 family"}

> <pathway_reactome>
{"Developmental Biology",Metabolism,"Nervous system development","Biological oxidations","Axon guidance","Phase I - Functionalization of compounds","Semaphorin interactions","Cytochrome P450 - arrange
d by substrate type","Sema4D in semaphorin signaling","Endogenous sterols","Sema4D mediated inhibition of cell attachment and migration"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Demethyleneberberine,25459-91-0,25459910,"9,10-dimethoxy-5,6-dihydroisoquinolino(2,1-b)isoquinolin-7-ium-2,3-diol","9,10dimethoxy5,6dihydroisoquinolino(2,1b)isoquinolin7ium2,3diol","Dehydrostepholidi
ne chloride",CHEMBL575979,NSC627882,C19H18NO4,CHEMBL379449,SCHEMBL2742479,DTXSID80180132,ZINC338118,HY-N0592,HYN0592,9,T4S0800}

> <pdid>
PD087557

> <targets>
{CYP17,HIF,NOS,AMPK,NF-ºB}

> <classes>
{Metabolism,Angiogenesis,Immunology/Inflammation,Epigenetics,NF-ºB,PI3K/Akt/mTOR}

> <pubchem_cids>
{363209}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    2.5909   -6.0056    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8883   -6.7578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 O   0  0
    5.1937   -3.0093    0.0000 O   0  0
    5.1887   -6.0105    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14  8  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17  7  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 16  1  0
  4 21  1  0
  2 22  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24621

> <plate>
PLATE 015

> <well>
F4

> <supplier_cmpd_name>
Oxypeucedanin hydrate

> <ctcr_id>
12399

> <supplier_cmpd_id>
T6S0078

> <smiles>
CC(C)(C(COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O)O

> <pd_targets>
{KDM4E,POLB,L3MBTL1,AMPC}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Eraser,Reader,"Lysine demethylase","Methyl-lysine/arginine binding protein","Jumonji domain-containing","MBT domain",Hydrolase}

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

> <pathway_reactome>
{"DNA Repair","Gene expression (Transcription)","Base Excision Repair","RNA Polymerase II Transcription","Resolution of Abasic Sites (AP sites)","Generic Transcription Pathway","Resolution of AP sites
 via the multiple-nucleotide patch replacement pathway","Transcriptional Regulation by TP53","PCNA-Dependent Long Patch Base Excision Repair","Regulation of TP53 Activity","Regulation of TP53 Activity
 through Methylation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MCULE-8387217181,MCULE8387217181,NCGC00169070-01,NCGC0016907001,SMR000440613,FT-0775574,FT0775574,FT-0777292,FT0777292,BRD-A22947368-001-01-7,BRDA22947368001017,"4-(2,3-dihydroxy-3-methyl-butoxy)furo
(3,2-g)chromen-7-one","4(2,3dihydroxy3methylbutoxy)furo(3,2g)chromen7one","4-(2,3-Dihydroxy-3-methylbutoxy)-7H-furo(3,2-g)chromen-7-one","4(2,3Dihydroxy3methylbutoxy)7Hfuro(3,2g)chromen7one",24724-52-
5,24724525,4-(2,4(2,T6S0078,"Oxypeucedanin hydrate"}

> <pdid>
PD098817

> <targets>
{Antioxidant}

> <classes>
{oxidation-reduction}

> <pubchem_cids>
{483513}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 16 16  0  0  1  0            999 V2000
    4.9133   -3.2763    0.0000 Cl  0  0
    1.2443   -5.8182    0.0000 N   0  0
   -0.2234   -5.5086    0.0000 C   0  0  1  0  0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 C   0  0
   -2.6933   -6.3162    0.0000 N   0  0
   -0.7603   -8.0518    0.0000 O   0  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  5  1  0
 13  8  1  0
  3 14  1  0
 14 15  1  0
 14 16  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24622

> <plate>
PLATE 015

> <well>
F5

> <supplier_cmpd_name>
L-Tryptophanamide hydrochloride

> <ctcr_id>
12961

> <supplier_cmpd_id>
T4866

> <smiles>
Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{02265,5022-65-1,5022651,H-Trp-NH2.HCl,HTrpNH2.HCl,"L-Tryptophanamide hydrochloride","LTryptophanamide hydrochloride","(S)-2-Amino-3-(1H-indol-3-yl)propanamide hydrochloride","(S)2Amino3(1Hindol3yl)pr
opanamide hydrochloride","H-TRP-NH2 HCL","HTRPNH2 HCL","(L)-tryptophanamide hydrochloride","(L)tryptophanamide hydrochloride",MFCD00054315,"(2S)-2-amino-3-(1H-indol-3-yl)propanamide hydrochloride","(2
S)2amino3(1Hindol3yl)propanamide hydrochloride",1H-Ind,1HInd,T4866}

> <pdid>
PD006023

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{6452180}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  8  8  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  2  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24624

> <plate>
PLATE 015

> <well>
F7

> <supplier_cmpd_name>
Dihydrouracil

> <ctcr_id>
12154

> <supplier_cmpd_id>
T4886

> <smiles>
O=C1CCNC(=O)N1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{dihydrouracil,"5,6-dihydrouracil","5,6dihydrouracil",504-07-4,504074,Hydrouracil,"DIHYDROPYRIMIDINE-2,4(1H,3H)-DIONE","DIHYDROPYRIMIDINE2,4(1H,3H)DIONE","5,6-Dihydro-2,4-dihydroxypyrimidine","5,6Dihy
dro2,4dihydroxypyrimidine",Dihydrouracile,"2,4(1H,3H)-Pyrimidinedione, dihydro-","2,4(1H,3H)Pyrimidinedione, dihydro","1,3-diazinane-2,4-dione","1,3diazinane2,4dione",Dihydro-2,Dihydro2,4(1H,3H)-pyrim
idined,3H)pyrimidined,T4886,Dihydrouracil}

> <pdid>
PD008726

> <targets>
{"Human Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{649}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
   -2.2720   -3.9206    0.0000 C   0  0
   -1.1263   -2.9524    0.0000 C   0  0
   -1.2362   -1.4565    0.0000 C   0  0
    0.0000   -0.7500    0.0000 C   0  0
    1.3000   -2.2500    0.0000 C   0  0
    0.3304   -3.3102    0.0000 C   0  0
    0.7659   -4.7456    0.0000 O   0  0
    2.6000   -1.5000    0.0000 C   0  0
    3.9000   -2.2500    0.0000 C   0  0
    3.9000   -3.7500    0.0000 C   0  0
    5.2000   -1.5000    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 C   0  0
    5.2065    1.5006    0.0000 C   0  0
    5.9714    2.7909    0.0000 C   0  0
    5.9726    0.2111    0.0000 C   0  0
    2.6000    3.0000    0.0000 C   0  0
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.2369    0.4005    0.0000 O   0  0
    0.0011    3.0002    0.0000 C   0  0
    2.6000   -0.5000    0.0000 O   0  0
   -0.9524    0.4088    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 13  1  0
 15 16  1  0
 15 17  1  0
 14 18  1  0
 18 19  2  3
 19 20  1  0
 20  4  1  0
 20 21  2  0
 19 22  1  0
  8 23  1  0
  4 24  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24626

> <plate>
PLATE 015

> <well>
F9

> <supplier_cmpd_name>
Lathyrol

> <ctcr_id>
13009

> <supplier_cmpd_id>
T3S2019

> <smiles>
CC1CC2(C(C1O)C(C(=C)CCC3C(C3(C)C)C=C(C2=O)C)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Lathyrol,34420-19-4,34420194,BCP13231,FT-0686653,FT0686653,T3S2019}

> <pdid>
PD078560

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5088571}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 13 12  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   11.6999    2.2500    0.0000 O   0  0
   12.9992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24627

> <plate>
PLATE 015

> <well>
F10

> <supplier_cmpd_name>
Pimelic acid

> <ctcr_id>
2641

> <supplier_cmpd_id>
T4795

> <smiles>
OC(=O)CCCCCCCC(O)=O

> <pd_targets>
{SLC22A6,FFP,NFKB1,TSHR,LMNA,PMP22,TRXB,AKR1D1,SRD5A2,TYR,POLA,LEF}

> <pathway_gtopdb>
{Transporter,"Electrochemical transporter","SLC superfamily of solute carriers","SLC22 family of organic cation and anion transporters",Enzyme,"Other cytosolic protein","Membrane receptor","Other nucl
ear protein","Unclassified protein",Transferase,"Family A G protein-coupled receptor",Oxidoreductase,"Peptide receptor (family A GPCR)","Glycohormone receptor",Protease,"Metallo protease","Metallo pro
tease MAE clan","Metallo protease M34 family"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC22 family of organic cation and anion transporters","Organic anion transporters (OATs)",Receptors,Enzymes,"G protein-coupled receptors","1.-.-.- 
Oxidoreductases","Glycoprotein hormone receptors"}

> <pathway_reactome>
{"Transport of small molecules","SLC-mediated transmembrane transport","Transport of bile salts and organic acids","metal ions and amine compounds","Organic cation/anion/zwitterion transport","Organic
 anion transport","Immune System",Disease,"Cell Cycle","Developmental Biology",Metabolism,"Cytokine Signaling in Immune system","Infectious disease",Mitotic,"Nervous system development","Metabolism of
 lipids","Metabolism of amino acids and derivatives","Signaling by Interleukins","Leishmania infection","M Phase","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Metabolism of steroi
ds","Melanin biosynthesis","Interleukin-1 family signaling","Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","Bile acid and bile salt metabolism","Metabolism of steroid hormo
nes","Interleukin-1 signaling","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","Synthesis of bile acids and bile salts","Androgen biosynthesis","MAP3K8 (TPL2)-d
ependent MAPK1/3 activation","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Synthesis of bile acids and bile salts via 24-hydroxycholesterol","Initiation
 of Nuclear Envelope (NE) Reformation","Uptake and actions of bacterial toxins","Uptake and function of anthrax toxins"}

> <broad_targets>
{HBB}

> <broad_moa>
{}

> <synonyms>
{"azelaic acid","NONANEDIOIC ACID",123-99-9,123999,Finacea,"Anchoic acid",Azelex,"1,7-Heptanedicarboxylic acid","1,7Heptanedicarboxylic acid","Lepargylic acid",Skinoren,"1,9-Nonanedioic acid","1,9Nona
nedioic acid","Heptanedicarboxylic acid","n-Nonanedioic acid","nNonanedioic acid","Emerox 1110",Eme,T3732,T0926,T4734,T4795,1500648,"Sebacic acid","Azelaic acid","Suberic acid","Pimelic acid","AZELAIC
 ACID"}

> <pdid>
PD000120

> <targets>
{}

> <classes>
{"antiproliferative agent",antiacne}

> <pubchem_cids>
{19347555,2266}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  9 10  0  0  0  0            999 V2000
    2.7248    1.2135    0.0000 N   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  1  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  4  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24628

> <plate>
PLATE 015

> <well>
F11

> <supplier_cmpd_name>
Purine

> <ctcr_id>
13060

> <supplier_cmpd_id>
T4746

> <smiles>
N1C=NC2=C1C=NC=N2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Purine,120-73-0,120730,7H-Purine,7HPurine,9H-Purine,9HPurine,1H-Purine,1HPurine,Isopurine,beta-Purine,betaPurine,"7H-Imidazo(4,5-d)pyrimidine","7HImidazo(4,5d)pyrimidine","Imidazo(4,5-d)pyrimidine","
Imidazo(4,5d)pyrimidine","9H-Purine (VAN)","9HPurine (VAN)","3,5,7-TRIAZAINDOLE","3,5,7TRIAZAINDOLE",3H-purine,3Hpurine,"NSC 753",purin,"6H-Imidazo(4,5-d)pyrimidine","6HImidazo(4,5d)pyrimidine","1H-Pu
rine (9CI)","1HPurine (9CI)",purine-rin,purinerin,T4746}

> <pdid>
PD099057

> <targets>
{Others,Endogenous Metabolite}

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

> <pubchem_cids>
{1044}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  8  8  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  5  7  1  0
  7  8  2  3
  8  2  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24629

> <plate>
PLATE 015

> <well>
G2

> <supplier_cmpd_name>
2,5-Dimethylpyrazine

> <ctcr_id>
13797

> <supplier_cmpd_id>
T4801

> <smiles>
CC1=CN=C(C)C=N1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"2,5DIMETHYLPYRAZINE",123-32-0,123320,"2,5-Dimethyl pyrazine","2,5Dimethyl pyrazine","Pyrazine, 2,5-dimethyl-","Pyrazine, 2,5dimethyl","2,5-Dimethylpiazine","2,5Dimethylpiazine","2,5-Dimethyl-1,4-dia
zine","2,5Dimethyl1,4diazine","2,5-Dimethylparadiazine","2,5Dimethylparadiazine","NSC 49139","2,5-Dimethyl-pyrazine","2,5Dimethylpyrazine",UNII-V99Y0MUY1Q,UNIIV99Y0MUY1Q,MFCD00006147,V99Y0MUY1Q,PYRAZI
NE,2,5-DIMETH,5DIMETH,T4801,"2,5-Dimethylpyrazine"}

> <pdid>
PD125837

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{31252}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 20 19  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    7.8014   -1.5008    0.0000 C   0  0
    9.1014   -2.2508    0.0000 C   0  0
    9.1028   -3.7516    0.0000 C   0  0
    7.8042   -4.5041    0.0000 C   0  0
    7.8057   -6.0049    0.0000 C   0  0
    6.5071   -6.7574    0.0000 C   0  0
    5.2057   -6.0099    0.0000 C   0  0
    3.9071   -6.7624    0.0000 C   0  0
    2.6057   -6.0148    0.0000 C   0  0
    1.3071   -6.7673    0.0000 C   0  0
    0.0057   -6.0198    0.0000 C   0  0
    0.0029   -4.5198    0.0000 O   0  0
   -1.2921   -6.7718    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24630

> <plate>
PLATE 015

> <well>
G3

> <supplier_cmpd_name>
gamma-Linolenic acid

> <ctcr_id>
13329

> <supplier_cmpd_id>
T4868

> <smiles>
CCCCC\C=C/C\C=C/C\C=C/CCCCC(O)=O

> <pd_targets>
{MAPT,PPARA,GROES,GROL,TDP1,RORC,ALOX15,PPARD,KCNJ4,FABP4,CYP19A1,KDM4E,FABP5,LMNA,TGR,HPGD,BLM,KCND2,KMT2A,MEN1,HSD17B10,ALDH1A1,RECQL,CASP1,PPARG,PTGS2,CYP3A4,TRPV4,KCNK2,FFP,L3MBTL1,USP2,HSPD1,HSPE
1,SLCO1B3,SLCO1B1,CACNA1C,TRPM2,KCNK4,KCNK10,TRPC6,KCNK18,CLCN2,KCNJ5,PRKCZ,KCNK3,CYP1A2,F3,OXER1,F7,PTGS1,FFAR1,LOX1.1,FABP3,KCNB1,FFAR4,ADORA1,TSHR,HNF4A,TRPM8,CASP6,SRD5A2,AMPC}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,"Transcription factor","Unclassified protein","Ion channel","Auxiliary transport protein","Epigenetic regulator","Other nuclear protein",Transporter,Protease,"Nuclear
 receptor",Hydrolase,Oxidoreductase,"Voltage-gated ion channel","Fatty acid binding protein family","Cytochrome P450",Eraser,Reader,Transferase,"Electrochemical transporter","Other ion channel",Kinase
,"Cysteine protease","Nuclear hormone receptor subfamily 1","Potassium channels","Cytochrome P450 family 19","Lysine demethylase",Bromodomain,"Cytochrome P450 family 3","Transient receptor potential c
hannel","Methyl-lysine/arginine binding protein","SLC superfamily of solute carriers","Voltage-gated calcium channel","Chloride channel","Protein Kinase","Cytochrome P450 family 1","Cysteine protease 
CA clan","Nuclear hormone receptor subfamily 1 group C","Nuclear hormone receptor subfamily 1 group F","Inwardly rectifying potassium channel","Cytochrome P450 family 19A","Jumonji domain-containing",
"Voltage-gated potassium channel","Cysteine protease CD clan","Cytochrome P450 family 3A","Two-pore domain potassium channel","MBT domain","SLC21/SLCO family of organic anion transporting polypeptides
","ClC chloride channel","AGC protein kinase group","Cytochrome P450 family 1A","Cysteine protease C1A family","Nuclear hormone receptor subfamily 1 group C member 1","Nuclear hormone receptor subfami
ly 1 group F member 3","Nuclear hormone receptor subfamily 1 group C member 2","Cytochrome P450 19A1","Cysteine protease C14 family","Nuclear hormone receptor subfamily 1 group C member 3","Cytochrome
 P450 3A4","Cysteine protease C19 family","AGC protein kinase PKC family","Cytochrome P450 1A1","AGC protein kinase PKC iota subfamily","Membrane receptor","Family A G protein-coupled receptor","Small
 molecule receptor (family A GPCR)","Serine protease","Lipid-like ligand receptor (family A GPCR)","Serine protease PA clan","Leukotriene receptor","Serine protease S1A subfamily","Peptide receptor (f
amily A GPCR)","Nucleotide-like receptor (family A GPCR)","Glycohormone receptor","Free fatty acid receptor","Adenosine receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","Other protein targets",Transporters,"Nuclear hormone receptors","Eicosanoid turnover","Voltage-gated ion channels","Fatty acid-binding proteins","Cytochrome P450","C
hromatin modifying enzymes","Peptidases and proteinases","SLC superfamily of solute carriers","Other ion channels","Kinases (EC 2.7.x.x)","1C. Peroxisome proliferator-activated receptors","1F. Retinoi
c acid-related orphans",Lipoxygenases,"Potassium channels",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","1.14.11.- Histone demethylases","Prostaglandin synthases","CD: Cysteine (C) Peptidases",Cycloox
ygenase,"CYP3 family","Transient Receptor Potential channels","CA: Cysteine (C) Peptidases","SLCO family of organic anion transporting polypeptides","Voltage-gated calcium channels","Chloride channels
","AGC: Containing PKA",PKG,"PKC families","CYP1 family","Inwardly rectifying potassium channels","Voltage-gated potassium channels","C14: Caspase","Two P domain potassium channels","C19: Ubiquitin-sp
ecific protease","ClC family","Protein kinase C (PKC) family","Iota subfamily","G protein-coupled receptors","Leukotriene receptors","Free fatty acid receptors","Adenosine receptors","Glycoprotein hor
mone receptors","2A. Hepatocyte nuclear factor-4 receptors","1.-.-.- Oxidoreductases"}

> <pathway_reactome>
{"Neuronal System",Metabolism,"DNA Repair","Gene expression (Transcription)","Cell Cycle","Muscle contraction","Transport of small molecules","Developmental Biology","Signal Transduction","Transmissio
n across Chemical Synapses","Metabolism of lipids","DNA Double-Strand Break Repair","RNA Polymerase II Transcription","The citric acid (TCA) cycle and respiratory electron transport","Biological oxida
tions",Mitotic,"Cardiac conduction","Metabolism of amino acids and derivatives","Ion channel transport","Potassium Channels","Nervous system development","Signaling by Nuclear Receptors","Neurotransmi
tter receptors and postsynaptic signal transmission","Metabolism of steroids","Nonhomologous End-Joining (NHEJ)","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SP
Ms)","Pyruvate metabolism and Citric Acid (TCA) cycle","Triglyceride metabolism","Phase I - Functionalization of compounds","M Phase","Homology Directed Repair","Phase 1 - inactivation of fast Na+ cha
nnels","Branched-chain amino acid catabolism","Stimuli-sensing channels","Tandem pore domain potassium channels","Axon guidance","ESR-mediated signaling","Activation of NMDA receptors and postsynaptic
 events","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Transcriptional regulation by RUNX3","Biosynthesis of DPA-derived SPMs","Pyruvate metabolism","GABA receptor activation","Triglyceri
de catabolism","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","Biosynthesis of DHA-derived SPMs","HDR through Homologous Recombination (HRR) or Single Strand Annealing
 (SSA)","Ethanol oxidation","Transcriptional Regulation by TP53","Transcriptional Regulation by MECP2","TRP channels","TWIK related potassium channel (TREK)","Bile acid and bile salt metabolism","NCAM
 signaling for neurite out-growth","Netrin-1 signaling","TWIK-related spinal cord K+ channel (TRESK)","Extra-nuclear estrogen signaling","TWIK-releated acid-sensitive K+ channel (TASK)","Post NMDA rec
eptor activation events","Activation of gene expression by SREBF (SREBP)","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of DPAn-3 SPMs","Regulation of pyruvate dehydrogenase (PDH)
 complex","GABA B receptor activation","Endogenous sterols","Mitotic Anaphase","Biosynthesis of D-series resolvins","HDR through Homologous Recombination (HRR)","TP53 Regulates Transcription of Cell D
eath Genes","MECP2 regulates transcription factors","Biosynthesis of maresins","Regulation of TP53 Activity","Recycling of bile acids and salts","NCAM1 interactions","Role of second messengers in netr
in-1 signaling","Estrogen-stimulated signaling through PRKCZ",Xenobiotics,"Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived protectins and resolvins","Activation of GABAB recep
tors","Nuclear Envelope (NE) Reassembly","Homologous DNA Pairing and Strand Exchange","TP53 Regulates Transcription of Caspase Activators and Caspases","Biosynthesis of maresin-like SPMs","Regulation 
of TP53 Activity through Methylation","Regulation of TP53 Expression and Degradation","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Inhibition  of voltage gated Ca2+ channels via
 Gbeta/gamma subunits","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange","Regulation of TP53 Degradation","Signaling by Receptor Tyros
ine Kinases","Signaling by GPCR","Signaling by NTRKs","GPCR ligand binding","Fatty acid metabolism","Signaling by NTRK1 (TRKA)","Class A/1 (Rhodopsin-like receptors)","Arachidonic acid metabolism","Nu
clear Events (kinase and transcription factor activation)","Eicosanoid ligand-binding receptors","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","NGF-stimulated transcription",Disease,"Integr
ation of energy metabolism","Infectious disease","Regulation of insulin secretion","Leishmania infection","Free fatty acids regulate insulin secretion","Glucagon-like Peptide-1 (GLP1) regulates insuli
n secretion","Leishmania parasite growth and survival","Nuclear Receptor transcription pathway","Fatty Acids bound to GPR40 (FFAR1) regulate insulin secretion","Free fatty acid receptors","Nucleotide-
like (purinergic) receptors","Anti-inflammatory response favouring Leishmania parasite infection","Adenosine P1 receptors","ADORA2B mediated anti-inflammatory cytokines production","Metabolism of ster
oid hormones","Androgen biosynthesis"}

> <broad_targets>
{FABP4,FFAR1,FFAR4,HNF4A,KCNB1,PPARG,TRPM8}

> <broad_moa>
{"oxidative stress inducer"}

> <synonyms>
{"AMMALINOLENIC ACI",HMS3402C20,"gamma-Linolenic acid","gammaLinolenic acid","GAMOLENIC ACID",506-26-3,506263,"(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid","(6Z,9Z,12Z)octadeca6,9,12trienoic acid","(Z,Z
,Z)-6,9,12-Octadecatrienoic acid","(Z,Z,Z)6,9,12Octadecatrienoic acid","(6,9,12)-linolenic acid","(6,9,12)linolenic acid","CCRIS 7668","all-cis-6,9,12-Octadecatrienoic acid","allcis6,9,12Octadecatrien
oic acid","gamoleic a",T4868,T4P2931,"Linoleic acid"}

> <pdid>
PD160583

> <targets>
{Others,Endogenous Metabolite}

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

> <pubchem_cids>
{5280933}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 14 15  0  0  0  0            999 V2000
   -0.7603   -8.0518    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 O   0  0
    2.4133   -1.7530    0.0000 C   0  0
    3.8805   -1.4410    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  5  1  0
 14  9  2  3
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24631

> <plate>
PLATE 015

> <well>
G4

> <supplier_cmpd_name>
Ligustilide

> <ctcr_id>
13798

> <supplier_cmpd_id>
T5S1287

> <smiles>
CCC\C=C1/OC(=O)C=2C=CCCC1=2

> <pd_targets>
{TRPA1}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Transient receptor potential channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Transient Receptor Potential channels"}

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

> <broad_targets>
{TNF}

> <broad_moa>
{"tumor necrosis factor production inhibitor"}

> <synonyms>
{Ligustilide,81944-09-4,81944094,"(Z)-3-Butylidene-4,5-dihydroisobenzofuran-1(3H)-one","(Z)3Butylidene4,5dihydroisobenzofuran1(3H)one",Z-ligustilide,Zligustilide,cis-ligustilide,cisligustilide,"1(3H)-
Isobenzofuranone, 3-butylidene-4,5-dihydro-, (3Z)-","1(3H)Isobenzofuranone, 3butylidene4,5dihydro, (3Z)",UNII-10HE68JD06,UNII10HE68JD06,CHEMBL481246,CHEBI:68232,10HE68JD06,1(3H)-Isobenzofuranone,1(3H)
Isobenzofuranone,T5S1287}

> <pdid>
PD052584

> <targets>
{Autophagy}

> <classes>
{Autophagy}

> <pubchem_cids>
{5319022}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 12  5  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24632

> <plate>
PLATE 015

> <well>
G5

> <supplier_cmpd_name>
CONIFERYL ALCOHOL

> <ctcr_id>
6209

> <supplier_cmpd_id>
TL0010

> <smiles>
OC/C=C/c1ccc(O)c(O)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Caffeyl alcohol","3,4-Dihydroxycinnamyl alcohol","3,4Dihydroxycinnamyl alcohol","(E)-caffeyl alcohol","(E)caffeyl alcohol",Spectrum5_000634,Spectrum5000634,Spectrum5-000634,"Spectrum5 000634",NSC624
003,"4-((E)-3-hydroxyprop-1-enyl)benzene-1,2-diol","4((E)3hydroxyprop1enyl)benzene1,2diol",CHEBI:31334,"4-(3-hydroxyprop-1-en-1-yl)benzene-1,2-diol","4(3hydroxyprop1en1yl)benzene1,2diol",4-((1E)-3-hyd
roxyprop-1-en-1-y,4((1E)3hydroxyprop1en1y,1503992,"CONIFERYL ALCOHOL"}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5282096}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 28 33  0  0  0  0            999 V2000
   -3.4424    0.0500    0.0000 C   0  0
   -3.4400   -1.4500    0.0000 C   0  0
   -4.7900   -0.6500    0.0000 C   0  0
   -6.1600   -1.4700    0.0000 C   0  0
   -6.1100   -3.0200    0.0000 C   0  0
   -4.7600   -3.8100    0.0000 C   0  0
   -3.4200   -2.9800    0.0000 C   0  0
   -2.1000   -3.7900    0.0000 C   0  0
   -0.7500   -2.9800    0.0000 C   0  0
   -0.7700   -1.4300    0.0000 C   0  0
   -2.1000   -0.6500    0.0000 C   0  0
   -2.0400    0.8500    0.0000 C   0  0
   -0.7700    1.5700    0.0000 C   0  0
    0.4900    0.8100    0.0000 C   0  0
    0.5200   -0.6300    0.0000 C   0  0
    1.9300   -1.1700    0.0000 C   0  0
    0.8300   -2.1400    0.0000 O   0  0
    2.8700    0.1000    0.0000 C   0  0
    1.9700    1.2900    0.0000 C   0  0
    2.4204    2.7216    0.0000 C   0  0
    1.4860    3.8893    0.0000 C   0  0
    2.0325    5.2862    0.0000 O   0  0
    3.5155    5.5114    0.0000 C   0  0
    4.0620    6.9083    0.0000 O   0  0
    4.4520    4.3396    0.0000 C   0  0
    3.9056    2.9427    0.0000 C   0  0
    0.6615    2.3002    0.0000 C   0  0
   -7.3990   -3.7871    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  2  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 15 16  1  0
 16 17  1  0
 17 15  1  0
 16 18  1  0
 18 19  1  0
 19 14  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  3
 26 20  1  0
 14 27  1  0
  5 28  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24633

> <plate>
PLATE 015

> <well>
G6

> <supplier_cmpd_name>
Resibufogenin

> <ctcr_id>
12947

> <supplier_cmpd_id>
T4A2458

> <smiles>
CC12CCC(CC1CCC3C2CCC4(C35C(O5)CC4C6=COC(=O)C=C6)C)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"Na/K-ATPase inhibitor"}

> <synonyms>
{Resibufogenin,Resi,"NSC 90783",RBG,"14,22-dienolide","14,22dienolide",SCHEMBL309406,"3.beta.-Hydroxy-14,22-dienolide","3.beta.Hydroxy14,22dienolide",NSC-90783,NSC90783,NSC237769,NSC248525,AKOS0329620
39,NSC-237769,NSC-248525,LS-15064,LS15064,"5.beta.-Bufa-20, 14,15.beta.-epoxy-3.beta.-hydroxy-","5.beta.Bufa20, 14,15.beta.epoxy3.beta.hydroxy",14,15.beta,T4A2458}

> <pdid>
PD014618

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{259992}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 20 19  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   11.7013    2.2508    0.0000 C   0  0
   13.0013    3.0008    0.0000 C   0  0
   13.0028    4.5016    0.0000 C   0  0
   14.3027    5.2516    0.0000 C   0  0
   14.3042    6.7525    0.0000 C   0  0
   15.6042    7.5025    0.0000 C   0  0
   15.6056    9.0033    0.0000 C   0  0
   16.9056    9.7533    0.0000 C   0  0
   18.2041    9.0025    0.0000 O   0  0
   16.9070   11.2533    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24634

> <plate>
PLATE 015

> <well>
G7

> <supplier_cmpd_name>
Nervonic acid

> <ctcr_id>
6169

> <supplier_cmpd_id>
T4944

> <smiles>
CCCCCCCC\C=C/CCCCCCCC(O)=O

> <pd_targets>
{TERT,FABP4,CYP1A2,TOP1,F3,F7,FABP1,LOX1.1,PPARG,FAAH,FABP5,HSD17B10,KCNH2,CYP19A1,FFAR4,PPARA,PPARD,FFAR1,BLM,KMT2A,MAPT,PLD2,CYP2C19,POLB,RECQL,FTL,NFO,APEX1,NPSR1,CYP2C9,LMNA,ALOX15,GMNN,USP2,TDP1}

> <pathway_gtopdb>
{Enzyme,Transferase,"Auxiliary transport protein","Transcription factor","Ion channel","Membrane receptor","Epigenetic regulator","Other cytosolic protein","Unclassified protein","Other nuclear protei
n","Fatty acid binding protein family","Cytochrome P450",Isomerase,Protease,Oxidoreductase,"Nuclear receptor",Hydrolase,"Voltage-gated ion channel","Family A G protein-coupled receptor",Reader,"Cytoch
rome P450 family 1","Serine protease","Nuclear hormone receptor subfamily 1","Potassium channels","Cytochrome P450 family 19","Small molecule receptor (family A GPCR)",Bromodomain,"Cytochrome P450 fam
ily 2","Peptide receptor (family A GPCR)","Cysteine protease","Cytochrome P450 family 1A","Serine protease PA clan","Nuclear hormone receptor subfamily 1 group C","Voltage-gated potassium channel","Cy
tochrome P450 family 19A","Lipid-like ligand receptor (family A GPCR)","Cytochrome P450 family 2C","Short peptide receptor (family A GPCR)","Cysteine protease CA clan","Cytochrome P450 1A1","Serine pr
otease S1A subfamily","Nuclear hormone receptor subfamily 1 group C member 3","Cytochrome P450 19A1","Free fatty acid receptor","Nuclear hormone receptor subfamily 1 group C member 1","Nuclear hormone
 receptor subfamily 1 group C member 2","Cytochrome P450 2C19","Neuropeptide receptor","Cytochrome P450 2C9","Cysteine protease C1A family","Cysteine protease C19 family"}

> <pathway_chembl>
{"Other protein targets",Enzymes,Receptors,"Ion channels","Fatty acid-binding proteins","Cytochrome P450","DNA topoisomerases","Nuclear hormone receptors","Endocannabinoid turnover","Voltage-gated ion
 channels","G protein-coupled receptors","Chromatin modifying enzymes","Glycerophospholipid turnover","Eicosanoid turnover","Peptidases and proteinases","CYP1 family","1C. Peroxisome proliferator-acti
vated receptors","<i>N</i>-Acylethanolamine turnover","Potassium channels",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","Free fatty acid receptors","2.1.1.43 Histone methyltransferases (HMTs)","Phosph
atidylcholine-specific phospholipase D","CYP2 family: drug metabolising subset","Neuropeptide S receptor",Lipoxygenases,"CA: Cysteine (C) Peptidases","Voltage-gated potassium channels","C19: Ubiquitin
-specific protease"}

> <pathway_reactome>
{"Cell Cycle","Chromosome Maintenance","Telomere Maintenance","Extension of Telomeres","Telomere Extension By Telomerase",Metabolism,"Metabolism of proteins","Gene expression (Transcription)","Muscle 
contraction","Signal Transduction","DNA Repair","Neuronal System","Vesicle-mediated transport",Disease,"Metabolism of lipids","Biological oxidations","Post-translational protein modification","RNA Pol
ymerase II Transcription","Metabolism of amino acids and derivatives","Cardiac conduction","Signaling by GPCR","The citric acid (TCA) cycle and respiratory electron transport","Integration of energy m
etabolism","DNA Double-Strand Break Repair","Signaling by Receptor Tyrosine Kinases","Transmission across Chemical Synapses","Base Excision Repair","Membrane Trafficking","Infectious disease",Mitotic,
"Triglyceride metabolism","Phase I - Functionalization of compounds",SUMOylation,"Regulation of lipid metabolism by PPARalpha","Generic Transcription Pathway","Fatty acid metabolism","Branched-chain a
mino acid catabolism","Phase 3 - rapid repolarisation","GPCR ligand binding","Metabolism of steroids","Pyruvate metabolism and Citric Acid (TCA) cycle","Regulation of insulin secretion","Homology Dire
cted Repair","Signaling by NTRKs","Neurotransmitter receptors and postsynaptic signal transmission","Phospholipid metabolism","Resolution of Abasic Sites (AP sites)","trans-Golgi Network Vesicle Buddi
ng","Leishmania infection","M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","Mitotic G1 phase and G1/S transition","Triglyceride catabolism","Cytochrome P450 - arranged by substra
te type","SUMO E3 ligases SUMOylate target proteins","PPARA activates gene expression","Transcriptional Regulation by MECP2","Arachidonic acid metabolism","Class A/1 (Rhodopsin-like receptors)","Regul
ation of cholesterol biosynthesis by SREBP (SREBF)","Pyruvate metabolism","Free fatty acids regulate insulin secretion","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","S
ignaling by NTRK1 (TRKA)","Transcriptional regulation by RUNX1","Activation of NMDA receptors and postsynaptic events","Glycerophospholipid biosynthesis","Resolution of AP sites via the multiple-nucle
otide patch replacement pathway","Golgi Associated Vesicle Biogenesis","Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","Biosynthesis of DPA-derived SPMs","G1/S Transition","
Transcriptional Regulation by TP53",Xenobiotics,"SUMOylation of DNA replication proteins","MECP2 regulates transcription factors","Endogenous sterols","Free fatty acid receptors","Activation of gene e
xpression by SREBF (SREBP)","Regulation of pyruvate dehydrogenase (PDH) complex","Fatty Acids bound to GPR40 (FFAR1) regulate insulin secretion","HDR through Homologous Recombination (HRR)","Nuclear E
vents (kinase and transcription factor activation)","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Post NMDA receptor activation events","Synthesis of PA","PC
NA-Dependent Long Patch Base Excision Repair","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","Biosynthesis of DPAn-3 SPMs","Activation of the pre-replicative c
omplex","Regulation of TP53 Activity","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Homologous DNA Pairing and Strand Exchange","NGF-stimulated transcription","Activation of AMPK
 downstream of NMDARs","CYP2E1 reactions","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Biosynthesis of DPAn-3-derived protectins and resolvins","Regula
tion of TP53 Expression and Degradation","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation","Nonhomolo
gous End-Joining (NHEJ)"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"oleic acid",112-80-1,112801,"cis-9-Octadecenoic acid","cis9Octadecenoic acid","(Z)-Octadec-9-enoic acid","(Z)Octadec9enoic acid","cis-Oleic acid","cisOleic acid",oleate,"Elaidoic acid","Glycon wo","
Wecoline OO","Pamolyn 100","Glycon RO",Metaupon,Oelsauere,"Vopcolene 27","Groco 5l","Groco 2","Groco 4","Groco 6",T,T4867,T4740,T4870,T4944,T4872,T2O2668,NSC9856,"NSC 9856","Erucic acid","Elaidic acid
","Petroselinic acid","Nervonic acid","Palmitoleic acid","Oleic acid","K 52"}

> <pdid>
PD060379

> <targets>
{Endogenous Metabolite,PI3K}

> <classes>
{Metabolic Enzyme/Protease,PI3K/Akt/mTOR}

> <pubchem_cids>
{445639}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 45 51  0  0  0  0            999 V2000
    7.7042   -1.3402    0.0000 C   0  0
    6.4217   -0.5622    0.0000 O   0  0
    5.1039   -1.2848    0.0000 C   0  0
    5.1305   -2.5962    0.0000 C   0  0
    3.8811   -3.3228    0.0000 C   0  0
    3.8988   -4.6077    0.0000 C   0  0
    2.6671   -5.2545    0.0000 C   0  0
    1.5418   -4.5368    0.0000 N   0  0
    0.2216   -5.2488    0.0000 C   0  0
    1.5595   -3.2520    0.0000 C   0  0
    0.4342   -2.5254    0.0000 C   0  0
   -0.7266   -3.1722    0.0000 C   0  0
   -0.7266   -4.5368    0.0000 C   0  0
   -1.9760   -5.1836    0.0000 C   0  0
   -3.1190   -4.5368    0.0000 C   0  0
   -4.4148   -5.2924    0.0000 O   0  0
   -3.1190   -3.1722    0.0000 C   0  0
   -6.8583   -2.2152    0.0000 O   0  0
   -5.4495   -0.5405    0.0000 C   0  0
   -4.2710   -1.1696    0.0000 C   0  0
   -3.1013   -0.3722    0.0000 C   0  0
   -3.1190    0.9038    0.0000 C   0  0
   -1.9937    1.5772    0.0000 C   0  0
   -1.9937    2.9241    0.0000 C   0  0
   -3.1456    3.6153    0.0000 N   0  0
   -4.4509    2.8762    0.0000 C   0  0
   -3.1456    5.0064    0.0000 C   0  0
   -1.9937    5.6976    0.0000 C   0  0
   -0.8241    5.0064    0.0000 C   0  0
    0.3633    5.6444    0.0000 C   0  0
    1.5418    4.9533    0.0000 C   0  0
    2.8481    5.6952    0.0000 O   0  0
    2.8598    7.1952    0.0000 C   0  0
    1.5418    3.6153    0.0000 C   0  0
    2.8512    2.8786    0.0000 O   0  0
    4.1422    3.6424    0.0000 C   0  0
    0.3633    2.9241    0.0000 C   0  0
    3.1368    1.6481    0.0000 O   0  0
    3.9342   -0.5582    0.0000 C   0  0
    2.7026   -1.2405    0.0000 C   0  0
    2.7026   -2.5962    0.0000 C   0  0
   -0.8241    3.6153    0.0000 C   0  0
   -4.2887    1.5772    0.0000 C   0  0
   -5.4760    0.8595    0.0000 C   0  0
   -1.9760   -2.5076    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  2  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 37 38  1  0
 38 39  1  0
 39  3  1  0
 39 40  2  0
 40 41  1  0
 41  5  2  0
 41 10  1  0
 37 42  2  0
 42 24  1  0
 42 29  1  0
 22 43  1  0
 43 44  2  0
 44 19  1  0
 17 45  2  0
 45 12  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24635

> <plate>
PLATE 015

> <well>
G8

> <supplier_cmpd_name>
Berbamine

> <ctcr_id>
5110

> <supplier_cmpd_id>
T3S0807

> <smiles>
COc1cc2CCN(C)C3Cc4ccc(O)c(Oc5ccc(CC6N(C)CCc7cc(OC)c(OC)c(Oc1cc23)c67)cc5)c4

> <pd_targets>
{LEF,CYP3A4,PDE1A,CHRM1,CHRM2,CHRM3,CHRM4,CHRM5,HSD17B10,REP}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Protease,"Cytochrome P450",Phosphodiesterase,"Family A G protein-coupled receptor",Oxidoreductase,Transferase,"Metallo protease","Cytochrome P450 family 3","Phosphodiestera
se 1","Small molecule receptor (family A GPCR)","Metallo protease MAE clan","Cytochrome P450 family 3A","Phosphodiesterase 1A","Monoamine receptor","Metallo protease M34 family","Cytochrome P450 3A4",
"Acetylcholine receptor"}

> <pathway_chembl>
{Enzymes,"Other protein targets","Cytochrome P450","Cyclic nucleotide turnover/signalling","Anti-infective targets","CYP3 family",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)","Viral protein tar
gets","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{Disease,Metabolism,"Signal Transduction","Infectious disease","Metabolism of lipids","Intracellular signaling by second messengers","Metabolism of amino acids and derivatives","Uptake and actions of 
bacterial toxins","Biosynthesis of specialized proresolving mediators (SPMs)","DAG and IP3 signaling","Branched-chain amino acid catabolism","SARS-CoV Infections","Uptake and function of anthrax toxin
s","Biosynthesis of DHA-derived SPMs","CaM pathway","SARS-CoV-2 Infection","Biosynthesis of maresins","Calmodulin induced events","SARS-CoV-2 Genome Replication and Transcription","Biosynthesis of mar
esin-like SPMs","Cam-PDE 1 activation","Replication of the SARS-CoV-2 genome"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{N-Methylsepeerine,NMethylsepeerine,Oxycanthine,"6,6',7-Trimethoxy-2,2'-dimethyloxyacanthan-12'-ol","6,6',7Trimethoxy2,2'dimethyloxyacanthan12'ol",NSC645315,NSC93135,NSC-645315,"Vovkin 9",HMS3347D01,N
SC-93135,STL565384,AKOS000277740,MCULE-6327057075,MCULE6327057075,NCI60_015453,NCI60015453,NCI60-015453,"NCI60 015453",ST023295,6,6'7-Trimethoxy-2,6'7Trimethoxy2,2'-dimethyl-Oxya,2'dimethylOxya,T3S080
7,T2920,"NSC 93135",Berbamine,"Berbamine dihydrochloride"}

> <pdid>
PD011264

> <targets>
{Bcr-Abl}

> <classes>
{}

> <pubchem_cids>
{371257}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 33 36  0  0  1  0            999 V2000
   -1.3109   -5.2364    0.0000 O   0  0
   -0.0156   -5.9928    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0  1  0  0  0
    1.2935   -3.7495    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    5.1945    3.0046    0.0000 C   0  0
    6.4923    3.7567    0.0000 O   0  0
    3.8943    3.7525    0.0000 C   0  0
    3.8919    5.2525    0.0000 O   0  0
    2.5964    3.0004    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0  2  0  0  0
    5.1932   -3.0130    0.0000 O   0  0
    3.8864   -5.2585    0.0000 C   0  0  1  0  0  0
    5.1828   -6.0130    0.0000 O   0  0
    2.5847   -6.0040    0.0000 C   0  0  2  0  0  0
    2.5796   -7.5040    0.0000 O   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 10  1  0
 17 18  1  0
 18  7  1  0
 18 19  2  0
  8 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 27 20  1  0
  5 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  1  1
 30 32  1  0
 32  3  1  0
 32 33  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24636

> <plate>
PLATE 015

> <well>
G9

> <supplier_cmpd_name>
Isoquercitrin

> <ctcr_id>
4326

> <supplier_cmpd_id>
T5S0754

> <smiles>
OC[C@H]1O[C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)[C@H](O)[C@@H](O)[C@@H]1O

> <pd_targets>
{KDM1A,XDH,KDM4E,CA4,CA12,MAPT,TGR,EPHX2,AKR1B1,GAA,ALPI,CA7,POLB,ALPL,CA2,AURKB,LMNA,ALD,GLA,CDK5,CDK5R1,REP,MAPK1,MPI,DYRK1A,P4HB,NA,NANH,FASN}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Other cytosolic protein",Eraser,Oxidoreductase,Lyase,Protease,Hydrolase,Phosphatase,Kinase,"Lysine demethylase","Serine protease","Protein Kinase","Lysine-specific deme
thylase","Jumonji domain-containing","Serine protease SC clan","Other protein kinase group","Serine protease S33 family","Other protein kinase AUR family","Other nuclear protein","CMGC protein kinase 
group","CMGC protein kinase CDK family","CMGC protein kinase MAPK family","CMGC protein kinase CDC2 subfamily","CMGC protein kinase ERK1",Isomerase,"CMGC protein kinase DYRK family","CMGC protein kina
se Dyrk1 subfamily",Transferase}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","1.-.-.- Oxidoreductases","Carbonic anhydrases",Hydrolases,"3.2.1.- Glycosidases","Catalytic receptors","1.14.11.- Histone demethylases","Receptor kina
ses","Other protein kinases","Aurora kinase (Aur) family","Other protein targets","Anti-infective targets","Kinases (EC 2.7.x.x)","Viral protein targets","CMGC: Containing CDK",MAPK,GSK3,"CLK families
","Coronavirus (CoV) proteins","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Dyrk1 subfamily","2.3.1
.-  Acyltransferases"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Transport of small molecules","Neuronal System",Disease,"DNA Repair","Metabolism of proteins","Cell Cycle","Intracellular signaling by second messengers","Metabolism
 of nucleotides","O2/CO2 exchange in erythrocytes","Reversible hydration of carbon dioxide","Transmission across Chemical Synapses","Metabolism of lipids","Diseases of metabolism","Base Excision Repai
r","Post-translational protein modification",Mitotic,"PIP3 activates AKT signaling","Nucleobase catabolism","Erythrocytes take up carbon dioxide and release oxygen","Neurotransmitter receptors and pos
tsynaptic signal transmission","Biosynthesis of specialized proresolving mediators (SPMs)","Metabolism of steroids","Diseases of carbohydrate metabolism","Phospholipid metabolism","Resolution of Abasi
c Sites (AP sites)","Post-translational modification: synthesis of GPI-anchored proteins","M Phase","PTEN Regulation","Purine catabolism","Activation of NMDA receptors and postsynaptic events","Biosyn
thesis of DHA-derived SPMs","Metabolism of steroid hormones","Glycogen storage diseases","Glycerophospholipid biosynthesis","Resolution of AP sites via the multiple-nucleotide patch replacement pathwa
y","Mitotic Metaphase and Anaphase","Regulation of PTEN gene transcription","Post NMDA receptor activation events","Biosynthesis of maresins","Pregnenolone biosynthesis","Glycogen storage disease type
 II (GAA)","Synthesis of PA","PCNA-Dependent Long Patch Base Excision Repair","Mitotic Anaphase","Activation of AMPK downstream of NMDARs","Separation of Sister Chromatids","Immune System","Infectious
 disease","Innate Immune System","Sphingolipid metabolism","SARS-CoV Infections","Toll-like Receptor Cascades","Glycosphingolipid metabolism","SARS-CoV-1 Infection","Toll Like Receptor 5 (TLR5) Cascad
e","SARS-CoV-1 Genome Replication and Transcription","MyD88 cascade initiated on plasma membrane","Nuclear Envelope (NE) Reassembly","Replication of the SARS-CoV-1 genome","MAP kinase activation","Ini
tiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated","Cytokine Signaling in Immune system","Asparagine N-linke
d glycosylation","Mitotic G1 phase and G1/S transition","Signaling by Interleukins","Biosynthesis of the N-glycan precursor (dolichol lipid-linked oligosaccharide","LLO) and transfer to a nascent prot
ein","G0 and Early G1","Interleukin-12 family signaling","Synthesis of substrates in N-glycan biosythesis","Interleukin-12 signaling","Synthesis of GDP-mannose","Regulation of cholesterol biosynthesis
 by SREBP (SREBF)","Activation of gene expression by SREBF (SREBP)"}

> <broad_targets>
{}

> <broad_moa>
{antioxidant}

> <synonyms>
{Isoquercetin,Isoquercitrin,482-35-9,482359,"Quercetin 3-glucoside","Quercetin 3glucoside",Hirsutrin,"Quercetin 3-o-glucopyranoside","Quercetin 3oglucopyranoside",3-Glucosylquercetin,3Glucosylquerceti
n,"Glucosyl 3-quercetin","Glucosyl 3quercetin","Quercetol 3-glucoside","Quercetol 3glucoside","Quercetin 3-D-glucoside","Quercetin 3Dglucoside","Quercetin 3-O-glucoside","Quercetin 3Oglucoside","Querc
etin 3-monogluc","Quercetin 3monogluc",SAM001246767,CPD000466391}

> <pdid>
PD002964

> <targets>
{NF-ºB,NO Synthase}

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

> <pubchem_cids>
{5280804}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  7  7  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  2  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24637

> <plate>
PLATE 015

> <well>
G10

> <supplier_cmpd_name>
2-Hydroxypyridine

> <ctcr_id>
13800

> <supplier_cmpd_id>
T4805

> <smiles>
OC1=CC=CC=N1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Pyridin-2-ol,142-08-5,2-Pyridone,2-Pyridinol,pyridin-2(1H)-one,72762-00-6,1H-pyridin-2-one,2(1H)-Pyridinone,2-Pyridinone,Pyridinone,2(1H)-Pyridone,alpha-Pyridone,2-Oxopyridine,Pyridone-2,pyridin-2-on
e,.alpha.-Pyridone,"2-hydroxy pyridine",Hydroxypyridine,2-Pyridol,UNII-6770O3A2I5,1-Hydroxy-2-pyridine,1~(H)-pyridin-2-one,MFCD00006268,"2-Hydroxypyridine, 97","1,2-dihydropyridin-2-one",CHEBI:16540,"
2-Hydroxypyridine (2-Pyridinol)",NSC172522,6770O3A2I5,2(lH)-Pyridinone,"Pyridone-2 (French)",Pyridinol,66396-89-2,"Levetiracetam Impurity C","EINECS 205-520-3","NSC 172522",pyrdinone,hydroxylpyridine,
"alpha -pyridone",hydroxy-pyridine,AI3-19236,"pyridinyl alcohol",2-hyroxypyridine,2-hydroxypryidine,lH-2-pyridone,pyrid-2-one,"2-pyridyl alcohol",2-hydroxy-pyridine,hydropyridin-2-one,HRZ,(1H)-pyridon
e,"2-hydroxyl pyridine","EINECS 276-824-1",pyridin2(1h)-one,1H-2-Pyridone,2H-pyridin-2-one,PYRIDON,2-(1H)-pyridone,PubChem2567,1-H-pyridin-2-one,"pyridin-2 (1h)-one",ACMC-1BUGA,"1,2-dihydro-oxopyridin
e",930-70-1,"2(1H)-Pyridone, dimer",CHEMBL662,DSSTox_CID_30271,DSSTox_GSID_51716,SR-1C9,DTXSID2051716,"2-Pyridinol (ACD/Name 4.0)",ACT08592,ZINC8737707,Tox21_303883,ANW-20670,ANW-53666,BBL027571,NSC17
6167,RW1856,s6360,SBB004392,STL146648,"2-Hydroxypyridine, analytical standard",AKOS000119122,AKOS016352898,LS41474,MCULE-3754843987,NSC-172522,NSC-176167,NCGC00357141-01,AK-77178,AK-77179,CAS-142-08-5
,AB0011063,DB-015956,DS-003023,AM20061675,FT-0612635,FT-0654997,ST50408885,"2-Hydroxypyridine, purum, >=97.0 (HPLC)",42H085,C02502,Y-8758,Z-9598,17257-EP2272841A1,17257-EP2287153A1,17257-EP2314586A1,1
7258-EP2277565A2,17258-EP2277566A2,17258-EP2277567A1,17258-EP2277568A2,17258-EP2277569A2,17258-EP2277570A2,17258-EP2292280A1,17258-EP2314586A1,23756-EP2277880A1,23756-EP2292610A1,23756-EP2292615A1,237
56-EP2295412A1,23756-EP2295413A1,23756-EP2301922A1,23756-EP2301936A1,23756-EP2305250A1,23756-EP2305668A1,23756-EP2308874A1,23756-EP2313395A1,23756-EP2314590A1,24074-EP2289893A1,24074-EP2314590A1,28162
-EP2313395A1,52000-EP2308845A2,52000-EP2308846A2,77937-EP2301930A1,77937-EP2308866A1,119973-EP2294068A1,119973-EP2297142A1,A837610,AC-907/25014059,Q209474,W-108179,F1995-0210,Z1245646663,B910DA2F-8676
-4873-9F5A-7A9091749198,"Levetiracetam impurity C, European Pharmacopoeia (EP) Reference Standard",T5Y,T4805,2-Hydroxypyridine}

> <pdid>
PD144419

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{8871}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 34 37  0  0  1  0            999 V2000
   10.8109    9.7088    0.0000 O   0  0
   10.3626    8.2773    0.0000 S   0  0
   11.3785    7.1737    0.0000 O   0  0
   11.8264    8.6051    0.0000 O   0  0
    8.8982    7.9487    0.0000 C   0  0
    8.4497    6.5165    0.0000 C   0  0
    6.9853    6.1879    0.0000 N   0  0
    6.5368    4.7556    0.0000 C   0  0
    7.5527    3.6520    0.0000 O   0  0
    5.0724    4.4270    0.0000 C   0  0
    4.6239    2.9947    0.0000 C   0  0
    3.1594    2.6661    0.0000 C   0  0  1  0  0  0
    2.1436    3.7697    0.0000 C   0  0
    2.7117    1.2364    0.0000 C   0  0  1  0  0  0
    3.6011    0.0286    0.0000 C   0  0
    2.7272   -1.1906    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    1.4428    2.2431    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  1  0  0  0
   -2.5981    0.0000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0  1  0  0  0
   -6.4952   -3.7500    0.0000 O   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0  1  0  0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0  1  0  0  0
    1.2991   -3.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  1
 15 16  1  0
 17 16  1  1
 17 18  1  0
 18 14  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 22 21  1  1
 22 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  6
 27 29  1  0
 30 29  1  6
 30 23  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  6
 34 32  1  6
 34 17  1  0
 34 22  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24638

> <plate>
PLATE 015

> <well>
G11

> <supplier_cmpd_name>
Taurochenodeoxycholic Acid

> <ctcr_id>
12421

> <supplier_cmpd_id>
T2A2481

> <smiles>
O=S(=O)(O)CCNC(=O)CC[C@@H](C)[C@H]4CC[C@@H]1[C@]4(C)CC[C@@H]2[C@@]3(C)CC[C@@H](O)C[C@H]3C[C@@H](O)[C@@H]12

> <pd_targets>
{PLA2G1B,GPBAR1,SLC10A2,ENPP2,NR1H4,ABCC4,ABCB11}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Transporter,Hydrolase,"Family A G protein-coupled receptor","Electrochemical transporter",Phosphodiesterase,"Small molecule receptor (family A GPCR)","SLC superfamily of so
lute carriers","Lipid-like ligand receptor (family A GPCR)","SLC10 family of sodium-bile acid co-transporters","Steroid-like ligand receptor","Transcription factor","Nuclear receptor","Primary active 
transporter","Nuclear hormone receptor subfamily 1","ATP-binding cassette","Nuclear hormone receptor subfamily 1 group H","ABCC subfamily","ABCB subfamily","Nuclear hormone receptor subfamily 1 group 
H member 4"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Glycerophospholipid turnover","G protein-coupled receptors","SLC superfamily of solute carriers","LPA synthesis","Phospholipase A<sub>2</sub>","Bile acid receptor","SL
C10 family of sodium-bile acid co-transporters","Nuclear hormone receptors","ATP-binding cassette transporter family","1H. Liver X receptor-like receptors","ABCC subfamily","ABCB subfamily"}

> <pathway_reactome>
{Metabolism,Disease,"Metabolism of lipids","Infectious disease","Metabolism of vitamins and cofactors","Phospholipid metabolism","Leishmania infection","Metabolism of steroids","Metabolism of water-so
luble vitamins and cofactors","Glycerophospholipid biosynthesis","Leishmania parasite growth and survival","Bile acid and bile salt metabolism","Vitamin B5 (pantothenate) metabolism","Acyl chain remod
elling of PC","Anti-inflammatory response favouring Leishmania parasite infection","Recycling of bile acids and salts","ADORA2B mediated anti-inflammatory cytokines production",Hemostasis,"Platelet ac
tivation","signaling and aggregation","Response to elevated platelet cytosolic Ca2+","Platelet degranulation","Synthesis of bile acids and bile salts","Synthesis of bile acids and bile salts via 27-hy
droxycholesterol","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol"}

> <broad_targets>
{}

> <broad_moa>
{"cholesterol inhibitor"}

> <synonyms>
{"AUROCHENODEOXYCHOLIC ACI",CCG-269686,CCG269686,"TAUROCHENODEOXYCHOLIC ACID",Taurochenodeoxycholate,516-35-8,516358,"Taurochenodesoxycholic acid",Chenyltaurine,Chenodeoxycholyltaurine,"Taurine chenod
eoxycholate",TCDCA,Chenodeoxycholoyltaurine,12-Deoxycholyltaurine,12Deoxycholyltaurine,CHEMB}

> <pdid>
PD016227

> <targets>
{Caspase,TNF-¦Á}

> <classes>
{Apoptosis}

> <pubchem_cids>
{387316}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 43 48  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -0.8698    3.4996    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2991   -3.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8977   -3.7504    0.0000 C   0  0
   -5.1981   -3.0025    0.0000 C   0  0
   -6.4959   -3.7546    0.0000 C   0  0
   -7.7968   -3.0063    0.0000 C   0  0
   -9.0936   -3.7604    0.0000 C   0  0
   -9.0888   -5.2604    0.0000 O   0  0
  -10.3950   -3.0145    0.0000 C   0  0
  -10.3997   -1.5145    0.0000 C   0  0
  -11.7012   -0.7686    0.0000 O   0  0
   -9.1031   -0.7604    0.0000 C   0  0
   -7.8017   -1.5062    0.0000 C   0  0
   -6.5050   -0.7521    0.0000 O   0  0
   -6.5098    0.7479    0.0000 C   0  0
   -7.8112    1.4937    0.0000 C   0  0
   -9.1079    0.7396    0.0000 C   0  0
  -10.4093    1.4855    0.0000 O   0  0
   -5.2125    1.5024    0.0000 C   0  0
   -3.9098    0.7586    0.0000 C   0  0
   -2.6144    1.5148    0.0000 C   0  0
   -2.6215    3.0148    0.0000 C   0  0
   -1.3269    3.7741    0.0000 O   0  0
   -1.3362    5.2740    0.0000 C   0  0
   -3.9241    3.7586    0.0000 C   0  0
   -5.2196    3.0024    0.0000 C   0  0
   -6.4935   -5.2546    0.0000 C   0  0
   -7.7905   -6.0097    0.0000 O   0  0
   -7.7860   -7.5097    0.0000 C   0  0
   -5.1933   -6.0025    0.0000 C   0  0
   -3.8955   -5.2505    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14  2  1  0
 14  8  2  0
 10 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 18  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 24  1  0
 29 30  2  0
 27 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 37 38  2  0
 38 31  1  0
 17 39  2  0
 39 40  1  0
 40 41  1  0
 39 42  1  0
 42 43  2  0
 43 15  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24639

> <plate>
PLATE 015

> <well>
H2

> <supplier_cmpd_name>
Sciadopitysin

> <ctcr_id>
12422

> <supplier_cmpd_id>
T5S2129

> <smiles>
Oc1cc(OC)cc2OC(=CC(=O)c12)c6cc(c5c(O)cc(O)c3c5OC(=CC3=O)c4ccc(OC)cc4)c(OC)cc6

> <pd_targets>
{REP,KMT2A,MEN1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Reader,Bromodomain}

> <pathway_chembl>
{"Other protein targets","Anti-infective targets","Viral protein targets","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{Disease,"Infectious disease","SARS-CoV Infections","SARS-CoV-1 Infection","SARS-CoV-1 Genome Replication and Transcription","Replication of the SARS-CoV-1 genome"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Sciadopitysin,521-34-6,521346,"Amentoflavone-7,4',4'''-trimethyl ether","Amentoflavone7,4',4'''trimethyl ether",NSC45108,UNII-WL44VY201L,UNIIWL44VY201L,CHEBI:9050,WL44VY201L,"7,4',4'''-Trimethylament
oflavone","7,4',4'''Trimethylamentoflavone","EINECS 208-311-5","EINECS 2083115","NSC 45108",C10182,"jm5b01461, Compound 88",SCHEMBL1158050,DTXSID30200096,B,T5S2129}

> <pdid>
PD098691

> <targets>
{TNF-¦Á}

> <classes>
{Apoptosis}

> <pubchem_cids>
{5281696}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 46 51  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3092   -5.2494    0.0000 C   0  0
    2.6108   -5.9949    0.0000 C   0  0
    3.9073   -5.2404    0.0000 C   0  0
    3.9021   -3.7404    0.0000 C   0  0
    2.6004   -2.9949    0.0000 C   0  0
    5.2111   -5.9837    0.0000 O   0  0
    6.5072   -5.2269    0.0000 C   0  0
    7.8115   -5.9678    0.0000 C   0  0
    9.1053   -5.2089    0.0000 C   0  0
    9.0949   -3.7089    0.0000 C   0  0
    7.7907   -2.9679    0.0000 C   0  0
    6.4969   -3.7269    0.0000 C   0  0
    7.7773   -1.4671    0.0000 C   0  0
    6.4713   -0.7276    0.0000 C   0  0
    6.4556    0.7724    0.0000 C   0  0
    7.7468    1.5358    0.0000 C   0  0
    7.7312    3.0357    0.0000 C   0  0
    6.4245    3.7722    0.0000 C   0  0
    5.1333    3.0088    0.0000 C   0  0
    5.1489    1.5088    0.0000 C   0  0
    3.8577    0.7454    0.0000 C   0  0
    3.8733   -0.7545    0.0000 C   0  0
    5.1800   -1.4910    0.0000 N   0  0
    5.1955   -2.9909    0.0000 C   0  0
    6.4058    5.2729    0.0000 O   0  0
    5.0980    6.0075    0.0000 C   0  0
    9.0247    3.7969    0.0000 O   0  0
   10.3304    3.0586    0.0000 C   0  0
    7.8219   -7.4678    0.0000 O   0  0
   -5.1953   -1.5031    0.0000 O   0  0
   -5.1932   -3.0031    0.0000 C   0  0
   -5.1953    1.5031    0.0000 O   0  0
   -5.1932    3.0031    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10  5  1  0
 10 11  1  0
 11  2  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 13  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 20  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  2  3
 33 28  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 27  1  0
 36 37  1  0
 31 38  1  0
 38 39  1  0
 30 40  1  0
 40 41  1  0
 21 42  1  0
  8 43  1  0
 43 44  1  0
  7 45  1  0
 45 46  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24640

> <plate>
PLATE 015

> <well>
H3

> <supplier_cmpd_name>
Dauricine

> <ctcr_id>
13031

> <supplier_cmpd_id>
T6S0119

> <smiles>
CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC)OC

> <pd_targets>
{KCNH2}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Potassium channels","Voltage-gated potassium channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Potassium channels","Voltage-gated potassium channels"}

> <pathway_reactome>
{"Muscle contraction","Cardiac conduction","Phase 3 - rapid repolarisation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Dauricine,524-17-4,524174,NSC36413,"Menispermum dauricum DC Extract",CHEMBL1995008,DTXSID90966808,BCP30798,NSC-36413,AKOS015897174,LS-15406,LS15406,NCI60_003351,NCI60003351,NCI60-003351,"NCI60 003351
",DB-050102,DB050102,T6S0119}

> <pdid>
PD087860

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{235244}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 24 25  0  0  1  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8912   -5.2570    0.0000 O   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0039    0.0000 C   0  0  1  0  0  0
    3.8915    3.7585    0.0000 C   0  0  1  0  0  0
    3.8863    5.2585    0.0000 C   0  0  2  0  0  0
    2.5847    6.0040    0.0000 C   0  0  1  0  0  0
    1.2883    5.2495    0.0000 C   0  0  2  0  0  0
    1.2934    3.7495    0.0000 O   0  0
   -0.0126    5.9981    0.0000 C   0  0
   -0.0156    7.4981    0.0000 O   0  0
    2.5795    7.5040    0.0000 O   0  0
    5.1827    6.0130    0.0000 O   0  0
    5.1932    3.0131    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
  4 13  1  0
 14 13  1  6
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 18 20  1  6
 20 21  1  0
 17 22  1  1
 16 23  1  6
 15 24  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24641

> <plate>
PLATE 015

> <well>
H4

> <supplier_cmpd_name>
coniferin

> <ctcr_id>
12962

> <supplier_cmpd_id>
TL0009

> <smiles>
COC1=C(C=CC(=C1)/C=C/CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

> <pd_targets>
{PTGS1}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover",Cyclooxygenase}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Fatty acid metabolism","Arachidonic acid metabolism","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Coniferin,"Coniferyl alcohol beta-D-glucoside","Coniferyl alcohol betaDglucoside",531-29-3,531293,UNII-M6616XLU2J,UNIIM6616XLU2J,"4-(3-hydroxyprop-1-en-1-yl)-2-methoxyphenyl beta-D-glucopyranoside","
4(3hydroxyprop1en1yl)2methoxyphenyl betaDglucopyranoside",CHEMBL459056,M6616XLU2J,"coniferyl alcohol-4-O-beta-D-glucopyranoside","coniferyl alcohol4ObetaDglucopyranoside",CHEBI:16220,124151-33-3,12415
1333,Coniferos,TL0009,coniferin}

> <pdid>
PD124224

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5280372}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 73 81  0  0  1  0            999 V2000
    3.2687    3.4033    0.0000 C   0  0
    3.5840    2.4543    0.0000 C   0  0  1  0  0  0
    2.7117    1.2364    0.0000 C   0  0  1  0  0  0
    3.6011    0.0286    0.0000 C   0  0  2  0  0  0
    2.7272   -1.1906    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0  1  0  0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -6.4974   -3.7478    0.0000 O   0  0
   -7.7961   -2.9955    0.0000 C   0  0  1  0  0  0
   -9.0978   -3.7410    0.0000 C   0  0  1  0  0  0
  -10.3943   -2.9865    0.0000 C   0  0  2  0  0  0
  -10.3891   -1.4865    0.0000 C   0  0  1  0  0  0
   -9.0875   -0.7410    0.0000 C   0  0  2  0  0  0
   -7.7910   -1.4955    0.0000 O   0  0
   -9.0854    0.7599    0.0000 C   0  0
  -10.3829    1.5125    0.0000 O   0  0
  -11.6878   -0.7342    0.0000 O   0  0
  -12.9891   -1.4820    0.0000 C   0  0  1  0  0  0
  -14.2882   -0.7321    0.0000 C   0  0  1  0  0  0
  -15.5872   -1.4821    0.0000 C   0  0  1  0  0  0
  -15.5872   -2.9821    0.0000 C   0  0  2  0  0  0
  -14.2882   -3.7321    0.0000 C   0  0  1  0  0  0
  -12.9891   -2.9821    0.0000 O   0  0
  -14.2882   -5.2321    0.0000 C   0  0
  -16.8862   -3.7321    0.0000 O   0  0
  -16.8863   -0.7321    0.0000 O   0  0
  -14.2882    0.7679    0.0000 O   0  0
  -11.6959   -3.7320    0.0000 O   0  0
   -9.1000   -5.2418    0.0000 O   0  0
   -7.8018   -5.9949    0.0000 C   0  0  1  0  0  0
   -7.8017   -7.4949    0.0000 C   0  0  1  0  0  0
   -6.5027   -8.2450    0.0000 C   0  0  1  0  0  0
   -5.2037   -7.4950    0.0000 C   0  0  2  0  0  0
   -5.2036   -5.9950    0.0000 C   0  0  1  0  0  0
   -6.5026   -5.2450    0.0000 O   0  0
   -3.9045   -5.2450    0.0000 C   0  0
   -3.9046   -8.2450    0.0000 O   0  0
   -6.5028   -9.7450    0.0000 O   0  0
   -9.1008   -8.2449    0.0000 O   0  0
   -2.5981    0.0000    0.0000 C   0  0
    1.4428    2.2431    0.0000 C   0  0
    5.0231    0.4999    0.0000 O   0  0
    5.0135    1.9999    0.0000 C   0  0  2  0  0  0
    4.8249    3.4754    0.0000 C   0  0
    3.4502    4.0776    0.0000 C   0  0
    3.2834    5.5691    0.0000 C   0  0  1  0  0  0
    4.4914    6.4584    0.0000 C   0  0
    1.9087    6.1713    0.0000 C   0  0
    1.7419    7.6629    0.0000 O   0  0
    0.3672    8.2651    0.0000 C   0  0  1  0  0  0
    0.1984    9.7556    0.0000 C   0  0  1  0  0  0
   -1.1768   10.3547    0.0000 C   0  0  2  0  0  0
   -2.3832    9.4633    0.0000 C   0  0  1  0  0  0
   -2.2144    7.9728    0.0000 C   0  0  2  0  0  0
   -0.8393    7.3737    0.0000 O   0  0
   -3.4233    7.0834    0.0000 C   0  0
   -4.7977    7.6844    0.0000 O   0  0
   -3.7584   10.0623    0.0000 O   0  0
   -1.3455   11.8451    0.0000 O   0  0
    1.4048   10.6470    0.0000 O   0  0
    6.3780    1.3768    0.0000 O   0  0
  2  1  1  6
  3  2  1  1
  3  4  1  0
  4  5  1  1
  6  5  1  1
  6  7  1  0
  7  3  1  0
  7  8  1  0
  8  9  1  0
 10  9  1  1
 10 11  1  0
 11  6  1  0
 11 12  1  6
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 10  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 18 20  1  1
 21 20  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 25 27  1  1
 27 28  1  0
 24 29  1  6
 30 29  1  6
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 30  1  0
 34 36  1  1
 33 37  1  6
 32 38  1  1
 31 39  1  1
 23 40  1  1
 22 41  1  6
 42 41  1  6
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 42  1  0
 46 48  1  1
 45 49  1  6
 44 50  1  1
 43 51  1  1
 15 52  1  1
  7 53  1  1
  4 54  1  0
 54 55  1  0
 55  2  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  6
 58 60  1  0
 60 61  1  0
 62 61  1  6
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 62  1  0
 66 68  1  6
 68 69  1  0
 65 70  1  1
 64 71  1  6
 63 72  1  1
 55 73  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24642

> <plate>
PLATE 015

> <well>
H5

> <supplier_cmpd_name>
Protodioscin

> <ctcr_id>
11816

> <supplier_cmpd_id>
T2321

> <smiles>
C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]2[C@H]3CC=C3[C@@]2(CC[C@@H](C3)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O
)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Protodioscin,55056-80-9,55056809,UNII-D0LC3PH24P,UNIID0LC3PH24P,D0LC3PH24P,"Furostanol I",MFCD03427682,"Saponin C",SCHEMBL786390,CHEBI:8588,"Tribulus Terrestris Protodioscin",EX-A3793,EXA3793,"Furost
-5-ene-3,22,26-triol 3-chacotrioside-26-glucopyranoside","Furost5ene3,22,26triol 3chacotrioside26glucopyranoside",HY-N0799,HYN0799,CP0107,s3,T2321}

> <pdid>
PD017414

> <targets>
{"Androgen Receptor"}

> <classes>
{"Endocrinology & Hormones"}

> <pubchem_cids>
{441891}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  9  9  0  0  1  0            999 V2000
    2.5953   -3.0022    0.0000 C   0  0
    2.5978   -1.5022    0.0000 C   0  0  2  0  0  0
    3.8983   -0.7547    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24643

> <plate>
PLATE 015

> <well>
H6

> <supplier_cmpd_name>
(S)-(-)-1-Phenylethanol

> <ctcr_id>
13801

> <supplier_cmpd_id>
T4784

> <smiles>
C[C@H](O)c1ccccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{S)()1PHENYLETHANO,(S)-1-Phenylethanol,(S)1Phenylethanol,1445-91-6,1445916,(S)-(-)-1-Phenylethanol,(S)()1Phenylethanol,(1S)-1-phenylethanol,(1S)1phenylethanol,(1S)-1-Phenylethan-1-Ol,(1S)1Phenylethan1
Ol,(S)-(-)-phenylethanol,(S)()phenylethanol,UNII-2MIC4QLY2X,UNII2MIC4QLY2X,"(S)-(-)-1-Phenylethyl Alcohol","(S)()1Phenylethyl Alcohol",(s)-1-phenyl-ethanol,(s)1phenylethanol,S-1-PHENYLETHANOL,S1PHENYL
ETHANOL,2MIC4QLY2X,(S)-1-Phene,(S)1Phene,T4784}

> <pdid>
PD006393

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{443135}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 31 33  0  0  1  0            999 V2000
    2.6030   -2.9977    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8990   -0.7455    0.0000 O   0  0
    5.1996   -1.4928    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5973    1.5031    0.0000 O   0  0
   -2.5951    3.0039    0.0000 C   0  0  2  0  0  0
   -1.2935    3.7495    0.0000 O   0  0
   -1.2883    5.2495    0.0000 C   0  0  2  0  0  0
    0.0156    5.9928    0.0000 C   0  0
    1.3109    5.2364    0.0000 O   0  0
   -2.5848    6.0040    0.0000 C   0  0  1  0  0  0
   -2.5796    7.5040    0.0000 O   0  0
   -3.8864    5.2585    0.0000 C   0  0  2  0  0  0
   -5.1828    6.0129    0.0000 O   0  0
   -3.8915    3.7585    0.0000 C   0  0  1  0  0  0
   -5.1932    3.0130    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.3114   -2.9665    0.0000 C   0  0  2  0  0  0
    0.6924   -4.0811    0.0000 O   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0  1  0  0  0
   -3.3993   -2.8834    0.0000 C   0  0
   -2.8502   -0.3311    0.0000 O   0  0
   -4.3073    0.0285    0.0000 C   0  0
   -5.3463   -1.0534    0.0000 C   0  0
   -4.7251    1.4691    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  6
 10  9  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  1
 13 14  1  0
 12 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  1
 17 19  1  0
 19 10  1  0
 19 20  1  6
 21  8  1  1
 21 22  1  0
 22  5  1  1
 22 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  0
 26 21  1  0
 26 27  1  1
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24644

> <plate>
PLATE 015

> <well>
H7

> <supplier_cmpd_name>
8-O-Acetylshanzhiside methyl ester

> <ctcr_id>
12242

> <supplier_cmpd_id>
T5S1632

> <smiles>
O=C(OC)C2=CO[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]3[C@@H]2[C@H](O)C[C@]3(C)OC(C)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Barlerin,"8-O-Acetyl shanzhiside methyl ester","8OAcetyl shanzhiside methyl ester",57420-46-9,57420469,Umbroside,"8-O-Acetylshanzhiside methyl ester","8OAcetylshanzhiside methyl ester",Ac-Shanz-ME,Ac
ShanzME,CHEMBL463751,SCHEMBL3244727,DTXSID80206008,HY-N0758,HYN0758,MFCD15071141,s9244,ZINC31475539,AKOS030573654,CCG-269219,CCG269219,CS-6504,CS6504,N2270,420A46,T5S1632}

> <pdid>
PD087580

> <targets>
{TNF-¦Á,NF-¦ªb,VEGFR,Akt,Caspase}

> <classes>
{Apoptosis,NF-¦ªb,Angiogenesis,"Cytoskeletal Signaling",Apoptosis}

> <pubchem_cids>
{162823}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -5.1953   -1.5031    0.0000 O   0  0
   -5.1932   -3.0039    0.0000 C   0  0
   -6.4896   -3.7585    0.0000 C   0  0
   -6.4844   -5.2585    0.0000 C   0  0
   -5.1828   -6.0040    0.0000 C   0  0
   -3.8863   -5.2495    0.0000 C   0  0
   -3.8915   -3.7495    0.0000 O   0  0
   -2.5824   -5.9928    0.0000 C   0  0
   -1.2871   -5.2364    0.0000 O   0  0
   -5.1776   -7.5040    0.0000 O   0  0
   -7.7808   -6.0130    0.0000 O   0  0
   -7.7912   -3.0131    0.0000 O   0  0
   -2.5981    3.0000    0.0000 O   0  0
    6.4924   -3.7566    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 11  1  0
 16 17  1  0
 17  7  1  0
 14 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 23 25  1  0
 25 26  1  0
 22 27  1  0
 21 28  1  0
 20 29  1  0
 12 30  1  0
  3 31  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24645

> <plate>
PLATE 015

> <well>
H8

> <supplier_cmpd_name>
Cosmosiin

> <ctcr_id>
12537

> <supplier_cmpd_id>
T4S0295

> <smiles>
C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O

> <pd_targets>
{NA,TNF,NANH,DHODH}

> <pathway_gtopdb>
{Enzyme,"Secreted protein",Hydrolase,Oxidoreductase}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Immune System","Cytokine Signaling in Immune system","Signaling by Interleukins","Interleukin-10 signaling"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NSC407303,"Apigenin 7-beta-D-glucoside","Apigenin 7betaDglucoside","Apigenin 7-O-glucoside","Apigenin 7Oglucoside",Apigenin-7-O-glucoside,Apigenin7Oglucoside,Oprea1_225308,Oprea1225308,Oprea1-225308,
"Oprea1 225308","Flavone base + 3O, O-Hex","Flavone base + 3O, OHex",SCHEMBL12014216,"Apigenin 7-O-.beta.-D-glucoside","Apigenin 7O.beta.Dglucoside",7-O-(.beta.-D-Glucosyl)apigenin,7O(.beta.DGlucosyl)
apigenin,STL451018,Apigenin,7-.beta.-D-gl,7.beta.Dgl,T4S0295,Cosmosiin}

> <pdid>
PD002119

> <targets>
{HIV}

> <classes>
{Microbiology&virology}

> <pubchem_cids>
{5385553}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 41 47  0  0  0  0            999 V2000
   -6.4760   -1.0771    0.0000 C   0  0
   -6.4892   -2.5770    0.0000 C   0  0
   -7.7951   -3.3151    0.0000 O   0  0
   -5.1959   -3.3384    0.0000 O   0  0
   -3.8900   -2.6000    0.0000 C   0  0
   -3.8900   -1.0600    0.0000 C   0  0
   -2.5400   -0.2500    0.0000 C   0  0
   -1.1900   -1.0300    0.0000 C   0  0
   -1.1900    0.4000    0.0000 C   0  0
   -3.3200   -1.4200    0.0000 O   0  0
   -3.3200   -4.7500    0.0000 C   0  0
   -2.5200   -3.3900    0.0000 C   0  0
   -1.1900   -2.6200    0.0000 C   0  0
    0.1500   -3.4200    0.0000 C   0  0
    1.4700   -2.6200    0.0000 C   0  0
    1.4900   -1.0600    0.0000 C   0  0
    0.1000   -0.2800    0.0000 C   0  0
    0.1000    1.2500    0.0000 C   0  0
   -1.2020    1.9949    0.0000 O   0  0
    1.4100    2.0200    0.0000 C   0  0
    2.7000    1.2100    0.0000 C   0  0
    2.6800   -0.3300    0.0000 C   0  0
    4.1200   -0.8500    0.0000 C   0  0
    2.9200   -1.8600    0.0000 O   0  0
    5.1100    0.3700    0.0000 C   0  0
    4.1500    1.6700    0.0000 C   0  0
    4.6132    3.0975    0.0000 C   0  0
    3.8213    4.3509    0.0000 C   0  0
    4.7938    5.4929    0.0000 O   0  0
    6.1805    4.9209    0.0000 C   0  0
    6.0649    3.4253    0.0000 C   0  0
    2.8896    2.6980    0.0000 C   0  0
    1.4280    3.5199    0.0000 O   0  0
    0.1377    4.2867    0.0000 C   0  0
    0.1557    5.7865    0.0000 O   0  0
   -1.1704    3.5526    0.0000 C   0  0
    2.3595   -1.5540    0.0000 C   0  0
    2.7722   -3.3645    0.0000 O   0  0
   -3.9704   -3.7727    0.0000 C   0  0
   -3.7141   -6.1973    0.0000 O   0  0
   -2.5524    1.2499    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  5  1  0
 12 13  1  0
 13  8  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17  8  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 16  1  0
 22 23  1  0
 23 24  1  0
 24 22  1  0
 23 25  1  0
 25 26  1  0
 26 21  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  1  0
 30 31  2  3
 31 27  1  0
 21 32  1  0
 20 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 16 37  1  0
 15 38  1  0
 12 39  1  0
 11 40  1  0
  7 41  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24646

> <plate>
PLATE 015

> <well>
H9

> <supplier_cmpd_name>
Toosendanin

> <ctcr_id>
13320

> <supplier_cmpd_id>
T6S0234

> <smiles>
CC(=O)OC1CC(C23COC(C1(C2CC(C4(C3C(=O)C(C5(C46C(O6)CC5C7=COC=C7)C)OC(=O)C)C)O)C)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Toosendanin,58812-37-6,58812376,SCHEMBL15942911,DB-050094,DB050094,FT-0689315,FT0689315,T6S0234}

> <pdid>
PD087853

> <targets>
{Others}

> <classes>
{Apoptosis}

> <pubchem_cids>
{22556220}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 28 29  0  0  1  0            999 V2000
    2.6030   -2.9977    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8990   -0.7455    0.0000 O   0  0
    5.1996   -1.4928    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5973    1.5031    0.0000 O   0  0
   -2.5951    3.0039    0.0000 C   0  0  2  0  0  0
   -1.2935    3.7495    0.0000 O   0  0
   -1.2883    5.2495    0.0000 C   0  0  2  0  0  0
    0.0156    5.9928    0.0000 C   0  0
    1.3109    5.2364    0.0000 O   0  0
   -2.5848    6.0040    0.0000 C   0  0  1  0  0  0
   -2.5796    7.5040    0.0000 O   0  0
   -3.8864    5.2585    0.0000 C   0  0  2  0  0  0
   -5.1828    6.0129    0.0000 O   0  0
   -3.8915    3.7585    0.0000 C   0  0  1  0  0  0
   -5.1932    3.0130    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -3.8983   -0.7459    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2494    0.0000 O   0  0
   -2.6016   -2.9971    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  6
 10  9  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  1
 13 14  1  0
 12 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  1
 17 19  1  0
 19 10  1  0
 19 20  1  6
  8 21  1  0
 21 22  1  1
 22 23  2  0
 21 24  1  0
 24  5  1  0
 24 25  1  1
 25 26  1  0
 26 27  2  0
 26 28  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24647

> <plate>
PLATE 015

> <well>
H10

> <supplier_cmpd_name>
Secoxyloganin

> <ctcr_id>
13602

> <supplier_cmpd_id>
T3S1534

> <smiles>
O=C(OC)C2=CO[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](C=C)[C@@H]2CC(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CS-0022922,CS0022922,Secoxyloganin,58822-47-2,58822472,Secoxy-loganin,MEGxp0_000724,MEGxp0000724,MEGxp0-000724,"MEGxp0 000724",DTXSID90974342,CHEBI:132712,HY-N3009,HYN3009,MFCD20260822,s9435,ZINC3115
7290,AKOS032948707,CCG-268689,CCG268689,MCULE-5383808252,MCULE5383808252,NCGC00380454-01,NCGC0038045401,W1772,T3S1534}

> <pdid>
PD087627

> <targets>
{Antifection}

> <classes>
{Microbiology&virology}

> <pubchem_cids>
{162868}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 25 29  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  3
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -3.8971    5.2500    0.0000 C   0  0
   -2.5981    6.0000    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -0.1848    6.2530    0.0000 O   0  0
   -0.7949    7.6233    0.0000 C   0  0
   -2.2867    7.4665    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.6105   -5.2165    0.0000 O   0  0
   -3.1022   -5.3733    0.0000 C   0  0
   -3.7124   -4.0030    0.0000 O   0  0
    3.7990    1.1250    0.0000 Cl  0  5
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11  6  1  0
 11 12  2  3
 12  3  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15  9  1  0
  4 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 16  1  0
 21  1  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 18  1  0
M  CHG  2   3   1  25  -1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24648

> <plate>
PLATE 015

> <well>
H11

> <supplier_cmpd_name>
Coptisine chloride

> <ctcr_id>
12964

> <supplier_cmpd_id>
T5S0056

> <smiles>
C1C[N+]2=C(C=C3C=CC4=C(C3=C2)OCO4)C5=CC6=C(C=C51)OCO6.[Cl-]

> <pd_targets>
{NA}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"COPTISINE CHLORIDE",6020-18-4,6020184,"Coptisine, chloride","Coptisine (chloride)","Coptisine hydrochloride","6020-18-4 (chloride)","6020184 (chloride)","Bis(1,3)benzodioxolo(5,6-a:4',5'-g)quinolizi
nium, 6,7-dihydro-, chloride","Bis(1,3)benzodioxolo(5,6a:4',5'g)quinolizinium, 6,7dihydro, chloride",C19H14ClNO4,Coptisine-chloride,Coptisinechloride,Co,T5S0056,"Coptisine chloride"}

> <pdid>
PD087526

> <targets>
{Others,Bacterial,"Indoleamine 2,3-Dioxygenase (IDO)",Influenza Virus}

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

> <pubchem_cids>
{72321}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 28 32  0  0  1  0            999 V2000
    3.4598    0.0000    0.0000 C   0  0
    1.9598    0.0000    0.0000 C   0  0  1  0  0  0
    1.3858    1.3858    0.0000 C   0  0
    0.0000    1.9598    0.0000 C   0  0
    0.1949    3.4492    0.0000 C   0  0
   -0.9952    4.3623    0.0000 C   0  0
   -1.1126    5.8569    0.0000 O   0  0
   -2.5711    6.2071    0.0000 C   0  0
   -3.3548    4.9281    0.0000 O   0  0
   -2.3810    3.7883    0.0000 C   0  0
   -2.5768    2.3011    0.0000 C   0  0
   -4.0761    2.2337    0.0000 O   0  0
   -4.8845    3.4972    0.0000 C   0  0
   -1.3858    1.3858    0.0000 C   0  0
   -1.9598    0.0000    0.0000 C   0  0
   -3.4492    0.1949    0.0000 C   0  0
   -4.0275    1.5798    0.0000 O   0  0
   -5.5151    1.7723    0.0000 C   0  0
   -4.3623   -0.9952    0.0000 C   0  0
   -5.8569   -1.1125    0.0000 O   0  0
   -6.2071   -2.5711    0.0000 C   0  0
   -4.9281   -3.3548    0.0000 O   0  0
   -3.7883   -2.3810    0.0000 C   0  0
   -2.3011   -2.5768    0.0000 C   0  0
   -1.3858   -1.3858    0.0000 C   0  0
    0.0000   -1.9598    0.0000 C   0  0
    1.3858   -1.3858    0.0000 C   0  0  1  0  0  0
    2.4465   -2.4465    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  6  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14  4  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  2  0
 23 24  1  0
 24 25  2  0
 25 15  1  0
 25 26  1  0
 26 27  1  0
 27  2  1  0
 27 28  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24649

> <plate>
PLATE 016

> <well>
A2

> <supplier_cmpd_name>
Schisandrin C

> <ctcr_id>
13354

> <supplier_cmpd_id>
T5S1923

> <smiles>
C[C@H]1Cc4cc5OCOc5c(OC)c4c2c(OC)c3OCOc3cc2C[C@H]1C

> <pd_targets>
{ATR,KMT2A,MEN1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Kinase,Reader,"Protein Kinase",Bromodomain,"Atypical protein kinase group","Atypical protein kinase PIKK family"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","ATR subfamily"}

> <pathway_reactome>
{"DNA Repair","DNA Double-Strand Break Repair","Homology Directed Repair","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","HDR through Homologous Recombination (HRR)","Ho
mologous DNA Pairing and Strand Exchange","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{ATR}

> <broad_moa>
{antioxidant}

> <synonyms>
{"schisandrin C","Schizandrin C","Wuweizisu C",61301-33-5,61301335,Schisandrin-C,SchisandrinC,UNII-C8754W6B3G,UNIIC8754W6B3G,CHEMBL437412,CHEBI:10044,C8754W6B3G,AC1L9DW8,SureCN2406629,SCHEMBL2406629,H
Y-N0690,HYN0690,ZINC17968619,AKOS015897177,CS-3664,CS3664,N2559,A14756,C10893,Q27108563,T5S1923,"Schisandrin C"}

> <pdid>
PD012303

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{443027}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 13 12  0  0  0  0            999 V2000
    6.3990    1.1247    0.0000 Cl  0  0
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2494    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  6 10  2  0
 10 11  1  0
 11 12  2  0
 12  4  1  0
 12 13  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24650

> <plate>
PLATE 016

> <well>
A3

> <supplier_cmpd_name>
3-Methoxytyramine hydrochloride

> <ctcr_id>
12815

> <supplier_cmpd_id>
T4710

> <smiles>
Cl.COc1cc(CCN)ccc1O

> <pd_targets>
{LMNA,GLA,TAAR1,TSHR,MAPK1,CHRM1,DRD2}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,"Membrane receptor",Hydrolase,"Family A G protein-coupled receptor",Kinase,"Small molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","Protein Kinase"
,"Monoamine receptor","Glycohormone receptor","CMGC protein kinase group","Trace amine receptor","CMGC protein kinase MAPK family","Acetylcholine receptor","Dopamine receptor","CMGC protein kinase ERK
1"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Kinases (EC 2.7.x.x)","Trace amine receptor","Glycoprotein hormone receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Acetylcholine receptors
 (muscarinic)","Dopamine receptors","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,Disease,"Immune System","Signal Transduction",Mitotic,"Metabolism of lipids","Infectious disease","Innate Immune System","Signaling by GPCR","M Phase","Sphingolipid metabolism
","Leishmania infection","Toll-like Receptor Cascades","GPCR ligand binding","Mitotic Metaphase and Anaphase","Glycosphingolipid metabolism","Leishmania parasite growth and survival","Toll Like Recept
or 5 (TLR5) Cascade","Class A/1 (Rhodopsin-like receptors)","Mitotic Anaphase","Anti-inflammatory response favouring Leishmania parasite infection","MyD88 cascade initiated on plasma membrane","Amine 
ligand-binding receptors","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","MAP kinase activation","Muscarinic acetylcholine receptors","Dopamine receptors"
,"Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{47768,1477-68-5,1477685,"3-O-Methyldopamine hydrochloride","3OMethyldopamine hydrochloride","4-(2-Aminoethyl)-2-methoxyphenol hydrochloride","4(2Aminoethyl)2methoxyphenol hydrochloride","3-Methoxytyr
amine hydrochloride","3Methoxytyramine hydrochloride","3-methoxytyramine hcl","3methoxytyramine hcl","4-Hydroxy-3-methoxyphenethylamine hydrochloride","4Hydroxy3methoxyphenethylamine hydrochloride","3
-Methoxy-4-hydroxyphenethylamine hydrochl","3Methoxy4hydroxyphenethylamine hydrochl",T4710}

> <pdid>
PD046228

> <targets>
{TAAR1}

> <classes>
{"GPCR/G Protein"}

> <pubchem_cids>
{11957621}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 45 50  0  0  0  0            999 V2000
   -4.3986    1.5905    0.0000 C   0  0
   -4.3986    0.0905    0.0000 C   0  0
   -5.5751    0.7964    0.0000 C   0  0
   -6.7517    0.0905    0.0000 C   0  0
   -6.7517   -1.2490    0.0000 C   0  0
   -5.5751   -1.9187    0.0000 C   0  0
   -4.3986   -1.2490    0.0000 C   0  0
   -3.2220   -1.9187    0.0000 C   0  0
   -2.0273   -1.2490    0.0000 C   0  0
   -2.0273    0.0905    0.0000 C   0  0
   -3.2220    0.7964    0.0000 C   0  0
   -3.2220    2.1540    0.0000 C   0  0
   -2.0273    2.8238    0.0000 C   0  0
   -0.8507    2.1540    0.0000 C   0  0
   -0.8507    0.7964    0.0000 C   0  0
    1.0137    1.0137    0.0000 C   0  0
    2.4564    1.4243    0.0000 C   0  0
    0.0000   -0.9956    0.0000 C   0  0
   -2.3427    2.0555    0.0000 O   0  0
   -3.1628    3.3125    0.0000 C   0  0
   -4.6606    3.2214    0.0000 C   0  0
   -5.4883    4.4723    0.0000 C   0  0
   -4.8188    5.8146    0.0000 C   0  0
   -3.3216    5.9060    0.0000 C   0  0
   -2.4939    4.6550    0.0000 O   0  0
   -2.6490    7.2476    0.0000 C   0  0
   -1.1516    7.3368    0.0000 O   0  0
   -5.6465    7.0656    0.0000 O   0  0
   -6.9856    4.3810    0.0000 O   0  0
   -5.3303    1.8791    0.0000 O   0  0
   -4.2577   -2.6360    0.0000 C   0  0
   -6.8751   -2.6263    0.0000 C   0  0
   -6.8749   -4.1263    0.0000 O   0  0
   -8.1751   -1.8764    0.0000 O   0  0
   -9.4750   -2.6265    0.0000 C   0  0
  -10.7755   -1.8790    0.0000 C   0  0
  -12.0732   -2.6313    0.0000 C   0  0
  -12.0704   -4.1313    0.0000 C   0  0
  -10.7700   -4.8790    0.0000 C   0  0
   -9.4724   -4.1266    0.0000 O   0  0
  -10.7642   -6.3798    0.0000 C   0  0
   -9.4627   -7.1256    0.0000 O   0  0
  -13.3681   -4.8837    0.0000 O   0  0
  -13.3736   -1.8837    0.0000 O   0  0
  -10.7783   -0.3790    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  2  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
 18 10  1  0
 14 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 24 26  1  0
 26 27  1  0
 23 28  1  0
 22 29  1  0
 21 30  1  0
  6 31  1  0
  6 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 35  1  0
 39 41  1  0
 41 42  1  0
 38 43  1  0
 37 44  1  0
 36 45  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24651

> <plate>
PLATE 016

> <well>
A4

> <supplier_cmpd_name>
Rubusoside

> <ctcr_id>
13250

> <supplier_cmpd_id>
T3S2027

> <smiles>
CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)O)(C)C(=O)OC6C(C(C(C(O6)CO)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{64849-39-4,64849394,FT-0686697,FT0686697,T3S2027,Rubusoside}

> <pdid>
PD063502

> <targets>
{Others}

> <classes>
{Angiogenesis}

> <pubchem_cids>
{13298374}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 34 35  0  0  1  0            999 V2000
    7.7880   -6.0101    0.0000 O   0  0
    6.4889   -5.2601    0.0000 C   0  0
    6.4894   -3.7601    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0  2  0  0  0
    3.8912   -5.2578    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0  1  0  0  0
    6.4855   -8.2648    0.0000 O   0  0
    6.4833   -9.7656    0.0000 C   0  0
    5.1830  -10.5134    0.0000 O   0  0
    7.7815  -10.5187    0.0000 C   0  0
    7.7794  -12.0195    0.0000 C   0  0
    9.0776  -12.7726    0.0000 C   0  0
    9.0777  -14.2726    0.0000 C   0  0
   10.3767  -15.0227    0.0000 C   0  0
   11.6758  -14.2727    0.0000 C   0  0
   12.9748  -15.0227    0.0000 O   0  0
   11.6758  -12.7727    0.0000 C   0  0
   12.9748  -12.0227    0.0000 O   0  0
   10.3768  -12.0227    0.0000 C   0  0
    3.8877   -8.2626    0.0000 C   0  0
    2.5887   -7.5126    0.0000 O   0  0
    3.8873   -9.7626    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  1
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17 10  1  0
  4 18  1  0
 18 19  1  1
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  2  0
 31 24  1  0
 18 32  1  0
 32 33  1  0
 32 34  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24652

> <plate>
PLATE 016

> <well>
A5

> <supplier_cmpd_name>
Chicoric Acid

> <ctcr_id>
12550

> <supplier_cmpd_id>
TL0006

> <smiles>
OC(=O)[C@H](OC(=O)\C=C\c1ccc(O)c(O)c1)[C@@H](OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O

> <pd_targets>
{POL,TP53,TDP1,ALOX15,HSD17B10,LEF}

> <pathway_gtopdb>
{Enzyme,"Transcription factor",Hydrolase,Oxidoreductase,Protease,"Metallo protease","Metallo protease MAE clan","Metallo protease M34 family"}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover",Lipoxygenases}

> <pathway_reactome>
{"Cell Cycle","DNA Repair",Metabolism,Disease,"Cell Cycle Checkpoints","DNA Double-Strand Break Repair","Metabolism of lipids","Metabolism of amino acids and derivatives","Infectious disease","G1/S DN
A Damage Checkpoints","Nonhomologous End-Joining (NHEJ)","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain amino acid catabolism","Uptake and actions of bacterial toxins","p5
3-Dependent G1/S DNA damage checkpoint","Biosynthesis of DPA-derived SPMs","Uptake and function of anthrax toxins","p53-Dependent G1 DNA Damage Response","Biosynthesis of DPAn-3 SPMs","Stabilization o
f p53","Biosynthesis of DPAn-3-derived protectins and resolvins","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Chicoric acid","Cichoric Acid","L-Chicoric acid","LChicoric acid",70831-56-0,70831560,6537-80-0,6537800,"dicaffeoyltartaric acid","L-Cichoric acid","LCichoric acid","(-)-Chicoric acid","()Chicoric a
cid",UNII-S4YY3V8YHD,UNIIS4YY3V8YHD,"NSC 699173",NSC699173,S4YY3V8YHD,CHEBI:3594,CHEMBL282731,2,3-Bis((3-(3,3Bis((3(3,4-dihydroxyphen,4dihydroxyphen,T6S2391,TL0006,"Chicoric Acid"}

> <pdid>
PD052435

> <targets>
{"HIV-I integrase"}

> <classes>
{Microbiology&virology}

> <pubchem_cids>
{5281764}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 23 27  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -0.9876   -5.2165    0.0000 C   0  0
   -1.8691   -6.4288    0.0000 C   0  0
   -1.2590   -7.7991    0.0000 C   0  0
    0.2328   -7.9559    0.0000 C   0  0
    1.1144   -6.7423    0.0000 C   0  0
    0.5042   -5.3733    0.0000 C   0  0
    1.1143   -4.0030    0.0000 N   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12  2  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 15  1  0
 20 21  2  3
 21 13  1  0
 14 22  1  0
 22 23  1  0
 23 11  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24653

> <plate>
PLATE 016

> <well>
A6

> <supplier_cmpd_name>
Dehydroevodiamine

> <ctcr_id>
13281

> <supplier_cmpd_id>
T2S2335

> <smiles>
CN1C2=CC=CC=C2C(=O)N3C1=C4C(=C5C=CC=CC5=N4)CC3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Dehydroevodiamine,67909-49-3,67909493,C19H15N3O,HMS3885I06,HY-N2106,HYN2106,7999AH,MFCD11656140,AKOS016010126,ZINC103550758,CCG-267480,CCG267480,AK115150,BS-17904,BS17904,CS-0018627,CS0018627,FT-0689
188,FT0689188,Q-100762,Q100762,T2S2335}

> <pdid>
PD087197

> <targets>
{Others}

> <classes>
{"Membrane transporter/Ion channel"}

> <pubchem_cids>
{9817839}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 32 37  0  0  1  0            999 V2000
   -1.3109   -5.2364    0.0000 O   0  0
   -0.0156   -5.9928    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0  1  0  0  0
    1.2935   -3.7495    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0  1  0  0  0
   -4.0238    3.4635    0.0000 C   0  0
   -4.6329    4.8331    0.0000 C   0  0
   -6.1247    4.9899    0.0000 C   0  0
   -7.0057    6.2029    0.0000 O   0  0
   -8.4323    5.7393    0.0000 C   0  0
   -8.4323    4.2393    0.0000 O   0  0
   -7.0064    3.7763    0.0000 C   0  0
   -6.3963    2.4060    0.0000 C   0  0
   -4.9055    2.2500    0.0000 C   0  0
   -4.0238    1.0365    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0  2  0  0  0
    5.1932   -3.0130    0.0000 O   0  0
    3.8864   -5.2585    0.0000 C   0  0  1  0  0  0
    5.1828   -6.0130    0.0000 O   0  0
    2.5847   -6.0040    0.0000 C   0  0  2  0  0  0
    2.5796   -7.5040    0.0000 O   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 15  2  0
 19 20  1  0
 20 21  2  0
 21 13  1  0
 21 22  1  0
 23 22  1  6
 23 12  1  0
 23 24  1  0
 24  9  2  0
 24 25  1  0
 25 26  2  0
 26  7  1  0
  5 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  1  1
 29 31  1  0
 31  3  1  0
 31 32  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24654

> <plate>
PLATE 016

> <well>
A7

> <supplier_cmpd_name>
Trifolirhizin

> <ctcr_id>
12061

> <supplier_cmpd_id>
T4S0998

> <smiles>
OC[C@H]6O[C@@H](Oc1cc2OC[C@H]3c4cc5OCOc5cc4O[C@H]3c2cc1)[C@H](O)[C@@H](O)[C@@H]6O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Trifolirhizin,6807-83-6,6807836,CHEBI:9714,MFCD00238700,trifolrhizin,"Sophojaponicin B2","(-)-Maackiain 3-O-glucoside","()Maackiain 3Oglucoside",CHEMBL454878,(-)-maackiain-3-O-glucoside,()maackiain3O
glucoside,ACon1_002295,ACon1002295,ACon1-002295,"ACon1 002295",DTXSID70987516,HY-N0616,HYN0616,ZINC4098749,s9425,AKOS030632879,CCG-269193,CCG269193,MCULE-400,MCULE400,T4S0998}

> <pdid>
PD087565

> <targets>
{Others,TNF-¦Á}

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

> <pubchem_cids>
{442827}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 52 51  0  0  0  0            999 V2000
   20.7998   -1.5000    0.0000 H   0  0
   20.7998    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 O   0  0
   16.8999    0.7500    0.0000 C   0  0
   16.8999    2.2500    0.0000 O   0  0
   15.5999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 C   0  0
   22.0998    0.7500    0.0000 C   0  0
   23.3998    0.0000    0.0000 O   0  0
   24.6998    0.7500    0.0000 C   0  0
   24.6998    2.2500    0.0000 O   0  0
   25.9998    0.0000    0.0000 C   0  0
   27.2998    0.7500    0.0000 C   0  0
   28.5998    0.0000    0.0000 C   0  0
   29.8998    0.7500    0.0000 C   0  0
   31.1998    0.0000    0.0000 C   0  0
   32.4998    0.7500    0.0000 C   0  0
   33.7997    0.0000    0.0000 C   0  0
   35.0997    0.7500    0.0000 C   0  0
   36.3997    0.0000    0.0000 C   0  0
   37.6997    0.7500    0.0000 C   0  0
   38.9997    0.0000    0.0000 C   0  0
   40.2997    0.7500    0.0000 C   0  0
   41.5990    0.0004    0.0000 C   0  0
   19.4759   -0.7669    0.0000 O   0  0
   19.4772   -2.2677    0.0000 C   0  0
   20.7770   -3.0162    0.0000 O   0  0
   18.1785   -3.0200    0.0000 C   0  0
   18.1797   -4.5208    0.0000 C   0  0
   16.8811   -5.2731    0.0000 C   0  0
   16.8823   -6.7739    0.0000 C   0  0
   15.5836   -7.5262    0.0000 C   0  0
   15.5848   -9.0270    0.0000 C   0  0
   14.2862   -9.7793    0.0000 C   0  0
   14.2874  -11.2802    0.0000 C   0  0
   12.9887  -12.0325    0.0000 C   0  0
   12.9900  -13.5333    0.0000 C   0  0
   11.6913  -14.2856    0.0000 C   0  0
   11.6925  -15.7864    0.0000 C   0  0
   10.3946  -16.5383    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  2 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  2 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24655

> <plate>
PLATE 016

> <well>
A8

> <supplier_cmpd_name>
Glyceryl trimyristate

> <ctcr_id>
12158

> <supplier_cmpd_id>
T4852

> <smiles>
[H]C(COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC

> <pd_targets>
{ALDH1A1,LMNA}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein",Oxidoreductase}

> <pathway_chembl>
{}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Biological oxidations",Mitotic,"Phase I - Functionalization of compounds","M Phase","Ethanol oxidation","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope 
(NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{555-45-3,555453,"propane-1,2,3-triyl tritetradecanoate","propane1,2,3triyl tritetradecanoate","Glycerol trimyristate","Glyceryl trimyristate",Myristin,"Dynasan 114","Myristic acid triglyceride",Trite
tradecanoin,trimyristoylglycerol,"Tetradecanoic acid",1,2,3-propa,3propa,TWO2727,T4852,Tripalmitin}

> <pdid>
PD117279

> <targets>
{"Human Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{11148}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 25 29  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 N   0  3
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -3.8971    5.2500    0.0000 C   0  0
   -5.1962    6.0000    0.0000 C   0  0
   -6.4952    5.2500    0.0000 C   0  0
   -6.4952    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -7.9209    3.2864    0.0000 O   0  0
   -8.8026    4.5000    0.0000 C   0  0
   -7.9210    5.7135    0.0000 O   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0031    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12  6  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 14  1  0
 19 20  2  3
 20 11  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 17  1  0
  4 24  1  0
 24 25  1  0
M  CHG  1  11   1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24656

> <plate>
PLATE 016

> <well>
A9

> <supplier_cmpd_name>
Epiberberine

> <ctcr_id>
12520

> <supplier_cmpd_id>
T5S2361

> <smiles>
COC1=C(C=C2C(=C1)CC[N+]3=C2C=C4C=CC5=C(C4=C3)OCO5)OC

> <pd_targets>
{PTPN1,SENP8,NA,BCHE,FTSZ,TERT,GSC2,TSHR,KCNH2,CYP1B1,ALDH1A1,CYP2D6,ACHE,HIF1A,ALD,IMPA1,KMT2A,MEN1,CYP3A4,MAPT,CYP1A2,HTT,HTR4,RAD52,LEF,RORC,LMNA,AMPC,AKR1C3,AKR1C2,ADRA2B,CHRM1,ADRA2C,HTR2B,SIGMAR
1,NPSR1,SAE1,UBA2,POLB,KDM4E,UBE2I,HPGD}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Membrane receptor","Ion channel","Transcription factor","Epigenetic regulator","Unclassified protein","Other nuclear protein",Phosphatase,Protease,Hydrolase,Transfer
ase,"Family A G protein-coupled receptor","Voltage-gated ion channel","Cytochrome P450",Oxidoreductase,Reader,"Nuclear receptor","Protein Phosphatase","Cysteine protease","Peptide receptor (family A G
PCR)","Potassium channels","Cytochrome P450 family 1","Cytochrome P450 family 2",Bromodomain,"Cytochrome P450 family 3","Small molecule receptor (family A GPCR)","Metallo protease","Nuclear hormone re
ceptor subfamily 1","Tyrosine protein phosphatase","Cysteine protease CE clan","Glycohormone receptor","Voltage-gated potassium channel","Cytochrome P450 family 1B","Cytochrome P450 family 2D","Cytoch
rome P450 family 3A","Cytochrome P450 family 1A","Monoamine receptor","Metallo protease MAE clan","Nuclear hormone receptor subfamily 1 group F","Cysteine protease C48 family","Cytochrome P450 1B1","C
ytochrome P450 2D6","Cytochrome P450 3A4","Cytochrome P450 1A1","Serotonin receptor","Metallo protease M34 family","Nuclear hormone receptor subfamily 1 group F member 3","Adrenergic receptor","Acetyl
choline receptor",Aminoacyltransferase,Eraser,"Lysine demethylase","Short peptide receptor (family A GPCR)","Jumonji domain-containing","Neuropeptide receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Other protein targets",Phosphatases,"Peptidases and proteinases","Acetylcholine turnover","G protein-coupled receptors","Voltage-gated ion channels","Cytochrome P450
","Inositol phosphate turnover","Nuclear hormone receptors","Eicosanoid turnover","Sigma receptors","Protein tyrosine phosphatases non-receptor type (PTPN)","CE: Cysteine (C) Peptidases","Glycoprotein
 hormone receptors","Potassium channels","CYP1 family","CYP2 family: drug metabolising subset","Inositol monophosphatase","CYP3 family","5-Hydroxytryptamine receptors","1F. Retinoic acid-related orpha
ns","Prostaglandin synthases",Adrenoceptors,"Acetylcholine receptors (muscarinic)","C48: Ulp1 endopeptidase","Voltage-gated potassium channels","Chromatin modifying enzymes","Neuropeptide S receptor",
"1.14.11.- Histone demethylases"}

> <pathway_reactome>
{"Gene expression (Transcription)","Metabolism of proteins",Metabolism,"Cell Cycle",Disease,"Muscle contraction","Cellular responses to external stimuli","Neuronal System","DNA Repair","Signal Transdu
ction","RNA Polymerase II Transcription","Post-translational protein modification","Metabolism of lipids","Chromosome Maintenance","Infectious disease","Cardiac conduction","Biological oxidations","Ce
llular responses to stress","Inositol phosphate metabolism","Transmission across Chemical Synapses","DNA Double-Strand Break Repair",Mitotic,"Signaling by GPCR","Generic Transcription Pathway",Deubiqu
itination,"Phospholipid metabolism","Telomere Maintenance","Leishmania infection","Phase 3 - rapid repolarisation","Phase I - Functionalization of compounds","Cellular response to hypoxia","Influenza 
Infection","Synthesis of IP2",IP,"and Ins in the cytosol","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal transmission","Homology Direct
ed Repair","Uptake and actions of bacterial toxins","M Phase","Metabolism of steroids","GPCR ligand binding","SARS-CoV Infections","Transcriptional Regulation by MECP2","UCH proteinases","Glycerophosp
holipid biosynthesis","Extension of Telomeres","Leishmania parasite growth and survival","Cytochrome P450 - arranged by substrate type","Ethanol oxidation","Oxygen-dependent proline hydroxylation of H
ypoxia-inducible Factor Alpha","Virus Assembly and Release","Biosynthesis of DHA-derived SPMs","Activation of NMDA receptors and postsynaptic events","HDR through Homologous Recombination (HRR) or Sin
gle Strand Annealing (SSA)","Uptake and function of anthrax toxins","Transcriptional regulation by RUNX3","Mitotic Metaphase and Anaphase","Bile acid and bile salt metabolism","Class A/1 (Rhodopsin-li
ke receptors)","Potential therapeutics for SARS","MECP2 regulates neuronal receptors and channels","Synthesis of PC","Telomere Extension By Telomerase","Anti-inflammatory response favouring Leishmania
 parasite infection","Endogenous sterols",Xenobiotics,"Assembly of Viral Components at the Budding Site","Biosynthesis of maresins","Post NMDA receptor activation events","Regulation of MECP2 expressi
on and activity","HDR through Single Strand Annealing (SSA)","RUNX3 Regulates Immune Response and Cell Migration","Mitotic Anaphase","Synthesis of bile acids and bile salts","Amine ligand-binding rece
ptors","ADORA2B mediated anti-inflammatory cytokines production","CYP2E1 reactions","Transport of HA trimer","NA tetramer and M2 tetramer from the endoplasmic reticulum to the Golgi Apparatus","Biosyn
thesis of maresin-like SPMs","Activation of AMPK downstream of NMDARs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembly","Synthesis of bile acids an
d bile salts via 24-hydroxycholesterol",Adrenoceptors,"Muscarinic acetylcholine receptors","Serotonin receptors","Initiation of Nuclear Envelope (NE) Reformation","Base Excision Repair",SUMOylation,"R
esolution of Abasic Sites (AP sites)","Processing and activation of SUMO","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","SUMO is conjugated to E1 (UBA2:SAE1)","PCNA-De
pendent Long Patch Base Excision Repair","Biosynthesis of D-series resolvins","Postmitotic nuclear pore complex (NPC) reformation"}

> <broad_targets>
{LDLR}

> <broad_moa>
{"LDL receptor activator"}

> <synonyms>
{Epiberberine,6873-09-2,6873092,MLS000563434,SMR000232286,GNF-Pf-2355,GNFPf2355,"Benz(a)-1,3-benzodioxolo(4,5-g)quinolizinium, 11,12-dihydro-8,9-dimethoxy-","Benz(a)1,3benzodioxolo(4,5g)quinolizinium,
 11,12dihydro8,9dimethoxy",cid_160876,cid160876,cid-160876,"cid 160876",CHEMBL1197637,BDBM50986,DTXSID90218854,HMS2229E04,HMS3358O04,HY-N0226,HYN0226,ZINC6017816,s9152,AKOS0,T5S2361}

> <pdid>
PD006954

> <targets>
{ERK1/2,MEK1,AChE,Beta-secretase}

> <classes>
{MAPK,Neuronal Signaling}

> <pubchem_cids>
{160876}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  9  8  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 N   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3992    0.0004    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24657

> <plate>
PLATE 016

> <well>
A10

> <supplier_cmpd_name>
Bis(3-aminopropyl)amine

> <ctcr_id>
12984

> <supplier_cmpd_id>
T4750

> <smiles>
NCCCNCCCN

> <pd_targets>
{DHPS}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Metabolism of proteins","Post-translational protein modification","Gamma carboxylation","hypusine formation and arylsulfatase activation","Hypusine synthesis from eIF5A-lysine"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{IS(3AMINOPROPYL)AMIN,Norspermidine,Bis(3-aminopropyl)amine,Bis(3aminopropyl)amine,Dipropylenetriamine,56-18-8,56188,"3,3'-Iminobispropylamine","3,3'Iminobispropylamine","3,3'-Diaminodipropylamine","3
,3'Diaminodipropylamine",Caldine,"3,3'-Iminobis(propylamine)","3,3'Iminobis(propylamine)","1,7-Diamino-4-azaheptane","1,7Diamino4azaheptane","4-Azaheptane-1,7-diamine","4Azaheptane1,7diamine",3,3-Diam
inodipropy,3Diaminodipropy,T4750}

> <pdid>
PD124260

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5942}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 21 24  0  0  0  0            999 V2000
    5.0987   -0.8595    0.0000 Cl  0  5
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 C   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.4133    1.7530    0.0000 N   0  3
   -3.7976    1.0592    0.0000 C   0  0
   -3.9543   -0.4326    0.0000 C   0  0
   -5.3243   -1.0429    0.0000 C   0  0
   -5.4810   -2.5347    0.0000 C   0  0
   -6.6940   -3.4157    0.0000 O   0  0
   -6.2305   -4.8423    0.0000 C   0  0
   -4.7305   -4.8423    0.0000 O   0  0
   -4.2675   -3.4164    0.0000 C   0  0
   -2.8972   -2.8063    0.0000 C   0  0
   -2.7408   -1.3142    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  2  0
 16 17  1  0
 17 18  2  0
 18 10  1  0
 18 19  1  0
 19 20  2  0
 20  3  1  0
 19 21  1  0
 21  5  2  0
 21  8  1  0
M  CHG  2   1  -1   8   1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24658

> <plate>
PLATE 016

> <well>
A11

> <supplier_cmpd_name>
Lycobetaine

> <ctcr_id>
2394

> <supplier_cmpd_id>
T2S1792

> <smiles>
[Cl-].Oc1cc2CC[n+]3cc4cc5OCOc5cc4c(c1)c23

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Lycobetaine chloride",NSC264064,NSC338259,"UNGEREMINE CHLORIDE",2121-16-6,2121166,CHEMBL481447,DTXSID00417699,NSC-264064,NSC-338259,"(1,5-j)pyrrolo(3,2,1-de)phenanthridinium, 4,5-dihydro-2-hydroxy-,
 chloride","(1,5j)pyrrolo(3,2,1de)phenanthridinium, 4,5dihydro2hydroxy, chloride",T2S1792,"NSC 338259",Lycobetaine,264064}

> <pdid>
PD087184

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5351323}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 17 19  0  0  0  0            999 V2000
    3.8805   -1.4410    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5532   -4.4223    0.0000 O   0  0
   -2.5981    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  5  1  0
 11 12  1  0
 12 13  2  3
 13  3  1  0
 13 14  1  0
 14 15  1  0
 15  2  1  0
 15 16  2  0
 11 17  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24659

> <plate>
PLATE 016

> <well>
B2

> <supplier_cmpd_name>
Atractylenolide I

> <ctcr_id>
12429

> <supplier_cmpd_id>
T5S0167

> <smiles>
CC1=C2CC3C(=C)CCCC3(C=C2OC1=O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"JAK inhibitor"}

> <synonyms>
{SCHEMBL18827263,FT-0686575,FT0686575,T5S0167,"Atractylenolide I"}

> <pdid>
PD012039

> <targets>
{TNF-¦Á,IL-6,JAK,STAT,Toll-like Receptor (TLR)}

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

> <pubchem_cids>
{14448072}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 17 19  0  0  0  0            999 V2000
    3.8805   -1.4410    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5532   -4.4223    0.0000 O   0  0
   -2.5981    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  5  1  0
 11 12  1  0
 12 13  1  0
 13  3  1  0
 13 14  1  0
 14 15  1  0
 15  2  1  0
 15 16  2  0
 11 17  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24660

> <plate>
PLATE 016

> <well>
B3

> <supplier_cmpd_name>
Atractylenolide II

> <ctcr_id>
12524

> <supplier_cmpd_id>
T5S0168

> <smiles>
CC1=C2CC3C(=C)CCCC3(CC2OC1=O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SCHEMBL18827240,T5S0168,"Atractylenolide II"}

> <pdid>
PD012038

> <targets>
{"STAT3 inhibitor","p38 activator","ERK inhibitor","Akt inhibitor"}

> <classes>
{"JAK/STAT signaling",MAPK,"PI3K/Akt/mTOR signaling"}

> <pubchem_cids>
{14448069}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3070   -5.2502    0.0000 C   0  0
    0.0093   -6.0025    0.0000 O   0  0
    2.6078   -5.9988    0.0000 C   0  0
    2.6131   -7.4988    0.0000 C   0  0
    3.9147   -8.2443    0.0000 C   0  0
    5.2112   -7.4898    0.0000 C   0  0
    5.2060   -5.9898    0.0000 C   0  0
    3.9044   -5.2443    0.0000 C   0  0
    3.8992   -3.7443    0.0000 O   0  0
    6.5128   -8.2353    0.0000 O   0  0
    1.3167   -8.2533    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 11  1  0
 16 17  1  0
 14 18  1  0
 12 19  1  0
  3 20  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24661

> <plate>
PLATE 016

> <well>
B4

> <supplier_cmpd_name>
Naringenin chalcone

> <ctcr_id>
12883

> <supplier_cmpd_id>
T2S2173

> <smiles>
C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2O)O)O)O

> <pd_targets>
{MAPT,FTL,CHRNA7,CYP3A4,KMT2A,MEN1,ALOX5,PTGS1,PTGS2}

> <pathway_gtopdb>
{"Other cytosolic protein","Unclassified protein","Ion channel",Enzyme,"Epigenetic regulator","Ligand-gated ion channel","Cytochrome P450",Reader,Oxidoreductase,"Nicotinic acetylcholine receptor","Cyt
ochrome P450 family 3",Bromodomain,"Nicotinic acetylcholine receptor alpha subunit","Cytochrome P450 family 3A","Cytochrome P450 3A4"}

> <pathway_chembl>
{"Ion channels",Enzymes,"Ligand-gated ion channels","Cytochrome P450","Eicosanoid turnover","Nicotinic acetylcholine receptors","CYP3 family",Lipoxygenases}

> <pathway_reactome>
{"Neuronal System","Vesicle-mediated transport",Metabolism,"Transmission across Chemical Synapses","Membrane Trafficking","Metabolism of lipids","Neurotransmitter receptors and postsynaptic signal tra
nsmission","trans-Golgi Network Vesicle Budding","Biosynthesis of specialized proresolving mediators (SPMs)","Activation of NMDA receptors and postsynaptic events","Golgi Associated Vesicle Biogenesis
","Acetylcholine binding and downstream events","Biosynthesis of DHA-derived SPMs","Biosynthesis of DPA-derived SPMs","Post NMDA receptor activation events","Postsynaptic nicotinic acetylcholine recep
tors","Biosynthesis of maresins","Biosynthesis of DPAn-3 SPMs","Activation of AMPK downstream of NMDARs","Highly calcium permeable postsynaptic nicotinic acetylcholine receptors","Biosynthesis of mare
sin-like SPMs","Biosynthesis of DPAn-3-derived 13-series resolvins"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"2-Propen-1-one, 3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)-","2Propen1one, 3(4hydroxyphenyl)1(2,4,6trihydroxyphenyl)",SCHEMBL132270,AKOS028108638,DB-083021,DB083021,FT-0770913,FT0770913,FT-07718
71,FT0771871,Q27467486,T2S2173,"Naringenin chalcone"}

> <pdid>
PD087193

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{155802}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    7.7808  -10.5183    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 O   0  0
    2.5909   -6.0056    0.0000 C   0  0
    5.1830  -10.5134    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 11  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 10  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 19  1  0
  6 24  1  0
  2 25  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24662

> <plate>
PLATE 016

> <well>
B5

> <supplier_cmpd_name>
Bergamotine

> <ctcr_id>
12874

> <supplier_cmpd_id>
T5S0669

> <smiles>
CC(=CCCC(=CCOC1=C2C=CC(=O)OC2=CC3=C1C=CO3)C)C

> <pd_targets>
{BACE1,LEF,CYP2B4,CYP3A5,CYP2D6,CYP2B1,CYP3A4,CYP2C9,CYP2E1,CYP2B6,TSHR,TDP1,CYP2C19}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Protease,"Cytochrome P450","Family A G protein-coupled receptor",Hydrolase,"Aspartic protease","Metallo protease","Cytochrome P450 family 2","Cytochrome P450 family 3","Pep
tide receptor (family A GPCR)","Aspartic protease AA clan","Metallo protease MAE clan","Cytochrome P450 family 2B","Cytochrome P450 family 3A","Cytochrome P450 family 2D","Cytochrome P450 family 2C","
Cytochrome P450 family 2E","Glycohormone receptor","Aspartic protease A1A subfamily","Metallo protease M34 family","Cytochrome P450 2B4","Cytochrome P450 3A5","Cytochrome P450 2D6","Cytochrome P450 2B
1","Cytochrome P450 3A4","Cytochrome P450 2C9","Cytochrome P450 2E1","Cytochrome P450 2B6","Cytochrome P450 2C19"}

> <pathway_chembl>
{Enzymes,Receptors,"Peptidases and proteinases","Cytochrome P450","G protein-coupled receptors","AA: Aspartic (A) Peptidases","CYP3 family","CYP2 family: drug metabolising subset","Glycoprotein hormon
e receptors","A1: Pepsin"}

> <pathway_reactome>
{"Metabolism of proteins",Disease,Metabolism,"DNA Repair","Amyloid fiber formation","Infectious disease","Biological oxidations","Metabolism of lipids","DNA Double-Strand Break Repair","Uptake and act
ions of bacterial toxins","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Leishmania infection","Nonhomologous End-Joining (NHEJ)","Uptake and f
unction of anthrax toxins","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival",Xenobiotics,"Biosynthesis of maresins","Anti-infl
ammatory response favouring Leishmania parasite infection","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"5-((2Z)-3,7-dimethylocta-2,6-dienyloxy)furano(3,2-g)chromen-2-one","5((2Z)3,7dimethylocta2,6dienyloxy)furano(3,2g)chromen2one",BCP31566,AKOS030242912,MCULE-6745019112,MCULE6745019112,"5-Geranoxypsor
alen;Bergamottin; Bergaptin","5Geranoxypsoralen;Bergamottin; Bergaptin",NCI60_038939,NCI60038939,NCI60-038939,"NCI60 038939",DB-055804,DB055804,FT-0630368,FT0630368,T5S0669,Bergamotine}

> <pdid>
PD060933

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{119057}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 25 25  0  0  0  0            999 V2000
   12.9637  -21.0343    0.0000 C   0  0
   12.9658  -19.5343    0.0000 C   0  0
   11.6676  -18.7813    0.0000 C   0  0
   11.6698  -17.2804    0.0000 C   0  0
   10.3716  -16.5273    0.0000 C   0  0
   10.3737  -15.0265    0.0000 C   0  0
    9.0755  -14.2734    0.0000 C   0  0
    9.0776  -12.7726    0.0000 C   0  0
    7.7794  -12.0195    0.0000 C   0  0
    7.7815  -10.5187    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 20  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24663

> <plate>
PLATE 016

> <well>
B6

> <supplier_cmpd_name>
N-Benzylpalmitamide

> <ctcr_id>
13802

> <supplier_cmpd_id>
T3S2105

> <smiles>
CCCCCCCCCCCCCCCC(=O)NCC1=CC=CC=C1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BENZYLPALMITAMID,"N-Benzyl Hexadecanamide","NBenzyl Hexadecanamide",SCHEMBL2166861,N-benzylpalmitamide,Nbenzylpalmitamide,N-benzylhexadecanamide,Nbenzylhexadecanamide,74058-71-2,74058712,"Macamide 1"
,"Macamide B","Hexadecanamide, N-(phenylmethyl)-","Hexadecanamide, N(phenylmethyl)","Hexadecanamide, N-benzyl-","Hexadecanamide, Nbenzyl",UNII-1M5UVS8JUU,UNII1M5UVS8JUU,N-(Phenylmethyl)-hexadecanamide
,N(Phenylmethyl)hexadecanamide,CH,T3S2105,N-Benzylpalmitamide}

> <pdid>
PD017961

> <targets>
{Others,Autophagy,FAAH}

> <classes>
{Others,Autophagy,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{11198769}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 65 72  0  0  1  0            999 V2000
    2.5800    0.0305    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2638   -2.2496    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0  2  0  0  0
   -5.1962    0.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0  2  0  0  0
   -6.4952   -3.7500    0.0000 C   0  0  1  0  0  0
   -5.1961   -4.5000    0.0000 C   0  0
   -6.4952   -5.2500    0.0000 C   0  0
   -7.7942   -6.0000    0.0000 C   0  0
   -9.0933   -5.2500    0.0000 C   0  0  2  0  0  0
  -10.3915   -6.0031    0.0000 O   0  0
  -11.6932   -5.2562    0.0000 C   0  0  2  0  0  0
  -11.6943   -3.7561    0.0000 O   0  0
  -12.9938   -3.0070    0.0000 C   0  0  1  0  0  0
  -14.2924   -3.7579    0.0000 C   0  0  1  0  0  0
  -15.5911   -3.0056    0.0000 O   0  0
  -16.8924   -3.7534    0.0000 C   0  0  2  0  0  0
  -17.0302   -5.2343    0.0000 O   0  0
  -18.4974   -5.5462    0.0000 C   0  0  1  0  0  0
  -19.1039   -6.9162    0.0000 C   0  0
  -18.2205   -8.1284    0.0000 O   0  0
  -19.2474   -4.2472    0.0000 C   0  0  2  0  0  0
  -20.7392   -4.0904    0.0000 O   0  0
  -18.2437   -3.1324    0.0000 C   0  0  1  0  0  0
  -18.5469   -1.6634    0.0000 O   0  0
  -14.2914   -5.2579    0.0000 C   0  0  2  0  0  0
  -15.5899   -6.0087    0.0000 O   0  0
  -12.9918   -6.0070    0.0000 C   0  0  1  0  0  0
  -12.9909   -7.5070    0.0000 O   0  0
  -12.9979   -1.5062    0.0000 C   0  0
  -14.2985   -0.7589    0.0000 O   0  0
  -11.7007   -0.7531    0.0000 O   0  0
   -9.0933   -3.7500    0.0000 C   0  0
   -9.0579   -2.2505    0.0000 C   0  0
  -10.3743   -4.5303    0.0000 C   0  0
   -7.7942   -3.0000    0.0000 C   0  0  2  0  0  0
   -7.7942   -1.5000    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0  1  0  0  0
   -6.4952   -2.2500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988   -0.0004    0.0000 C   0  0
   -2.5983   -1.5004    0.0000 O   0  0
   -3.8990    0.7492    0.0000 O   0  0
   -3.9009    2.2500    0.0000 C   0  0  2  0  0  0
   -2.6013    2.9991    0.0000 O   0  0
   -2.6002    4.4991    0.0000 C   0  0  2  0  0  0
   -1.2983    5.2458    0.0000 C   0  0
   -0.0009    4.4930    0.0000 O   0  0
   -3.8986    5.2501    0.0000 C   0  0  1  0  0  0
   -3.8975    6.7501    0.0000 O   0  0
   -5.1982    4.5011    0.0000 C   0  0  2  0  0  0
   -6.4967    5.2520    0.0000 O   0  0
   -5.1994    3.0011    0.0000 C   0  0  1  0  0  0
   -6.4990    2.2521    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  2  3
 12 13  1  0
 14 13  1  6
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 21 20  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  6
 26 25  1  6
 26 27  1  0
 27 28  1  0
 28 29  1  1
 29 30  1  0
 28 31  1  0
 31 32  1  6
 31 33  1  0
 33 26  1  0
 33 34  1  1
 24 35  1  0
 35 36  1  1
 35 37  1  0
 37 21  1  0
 37 38  1  6
 23 39  1  1
 39 40  2  0
 39 41  1  0
 19 42  1  0
 42 43  1  0
 42 44  1  0
 42 45  1  0
 45 15  1  0
 45 46  1  6
 46 47  1  0
 47 48  1  0
 48  9  1  0
 48 14  1  0
 48 49  1  6
 11 50  1  0
 50  6  1  0
 50 51  1  1
 51  2  1  0
  6 52  1  6
 52 53  2  0
 52 54  1  0
 55 54  1  1
 55 56  1  0
 56 57  1  0
 57 58  1  1
 58 59  1  0
 57 60  1  0
 60 61  1  6
 60 62  1  0
 62 63  1  1
 62 64  1  0
 64 55  1  0
 64 65  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24664

> <plate>
PLATE 016

> <well>
B7

> <supplier_cmpd_name>
Chikusetsusaponin IV

> <ctcr_id>
15970

> <supplier_cmpd_id>
T4S0290

> <smiles>
CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7O[C@@H](CO)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(=O)O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O[C@@H]8O[C@H](CO)[C@@H](
O)[C@H](O)[C@H]8O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Chikusetsusaponin IV",HY-N2115,"Araloside A","Araloside A"}

> <pdid>
PD071298

> <targets>
{Renin}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 38 40  0  0  1  0            999 V2000
    9.0983   -0.7368    0.0000 O   0  0
    7.8003   -1.4887    0.0000 C   0  0
    7.8029   -2.9887    0.0000 O   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -2.5950    3.0008    0.0000 C   0  0
   -1.2942    3.7494    0.0000 C   0  0
   -1.2911    5.2502    0.0000 C   0  0
   -2.5047    6.1100    0.0000 C   0  0
   -2.0411    7.5366    0.0000 C   0  0
   -0.5411    7.5366    0.0000 O   0  0
   -0.0776    6.1100    0.0000 C   0  0
    1.3462    5.6380    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    1.3170   -2.2179    0.0000 C   0  0
   -1.2999   -2.2084    0.0000 C   0  0
   -1.3744   -3.7074    0.0000 O   0  0
   -2.7094   -4.3932    0.0000 C   0  0
   -3.9699   -3.5800    0.0000 O   0  0
   -2.7839   -5.8922    0.0000 C   0  0
   -4.1189   -6.5780    0.0000 C   0  0
   -4.1934   -8.0769    0.0000 C   0  0
   -5.5277   -8.7624    0.0000 O   0  0
   -2.9330   -8.8901    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  9  8  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  1
 15 16  2  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 17  1  0
 21 22  2  0
 14 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 27 26  1  1
 27 12  1  0
 27 28  1  0
 28  9  1  0
 28 29  1  6
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24665

> <plate>
PLATE 016

> <well>
B8

> <supplier_cmpd_name>
Dehydroandrographolide succinate

> <ctcr_id>
12389

> <supplier_cmpd_id>
T2S0257

> <smiles>
O=C(O)CCC(=O)O[C@@H]3CC[C@@]2(C)[C@H](/C=C/C1=CCOC1=O)C(=C)CC[C@@H]2[C@]3(C)COC(=O)CCC(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{8659306,"Dehydroandrographolide succinate",786593-06-4,786593064,DEHYDROANDROGRAPHOLIDESUCCINATE,UNII-0X50BP49M1,UNII0X50BP49M1,0X50BP49M1,CHEMBL3040746,SCHEMBL14958695,"14-Deoxy-11,12-didehydroandro
grapholide bis(hemisuccinate)","14Deoxy11,12didehydroandrographolide bis(hemisuccinate)",HY-N0677,HYN0677,ZINC4273374,8092AH,9321AF,MFCD1056663,T2S0257}

> <pdid>
PD087274

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{6540717}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 17 18  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.1996    1.4928    0.0000 O   0  0
   -3.8964   -0.7545    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10 11  1  0
 12 11  1  6
 12  2  1  0
 12  6  1  0
  5 13  1  6
 13 14  2  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24666

> <plate>
PLATE 016

> <well>
B9

> <supplier_cmpd_name>
Artemisinic acid

> <ctcr_id>
16024

> <supplier_cmpd_id>
T4S1452

> <smiles>
C[C@@H]1CC[C@H]([C@H]2C=C(C)CC[C@@H]12)C(=C)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Qing Hao acid","Artemisinic acid","Arteannuic acid",HY-N1984,"Artemisic acid","Artemisic acid"}

> <pdid>
PD085469

> <targets>
{Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
.

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 13 12  0  0  0  0            999 V2000
    5.0987    0.0000    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0031    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0031    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  2  0
 12  3  1  0
 12 13  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24667

> <plate>
PLATE 016

> <well>
B10

> <supplier_cmpd_name>
Vitamin B6

> <ctcr_id>
152

> <supplier_cmpd_id>
T3O2784

> <smiles>
Cl.Cc1ncc(CO)c(CO)c1O

> <pd_targets>
{HPGD,HSD17B10,KDM4E,ALDH1A1,LMNA}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Oxidoreductase,Eraser,"Lysine demethylase","Jumonji domain-containing","Other nuclear protein"}

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

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of amino acids and derivatives","Biological oxidations","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain amino acid catabolism
","Phase I - Functionalization of compounds","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Biosynthesis of D-series resolvins","Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase"
,"Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{DDC,PDXK}

> <broad_moa>
{"vitamin B"}

> <synonyms>
{"PYRIDOXINE HYDROCHLORIDE",58-56-0,58560,"Pyridoxine HCl","Pyridoxol hydrochloride","vitamin B6",Alestrol,Becilan,Benadon,Hexavibex,Hexermin,Hexobion,Pyridipca,Beesix,Pydox,"Adermine hydrochloride","
Campoviton 6","Pyridoxine chloride",T0973L,T4754,S3113,Prestw-623,"Pyridoxine hydrochloride","Pyridoxamine dihydrochloride","Pyridoxine HCl"}

> <pdid>
PD010192

> <targets>
{Vitamin}

> <classes>
{}

> <pubchem_cids>
{6019,51064122,88396073,517312}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 64 70  0  0  1  0            999 V2000
  -14.6351   -9.6567    0.0000 O   0  0
  -15.5366   -8.4578    0.0000 C   0  0  2  0  0  0
  -17.0256   -8.6392    0.0000 C   0  0  1  0  0  0
  -17.6131  -10.0193    0.0000 O   0  0
  -17.9271   -7.4403    0.0000 C   0  0  2  0  0  0
  -19.4161   -7.6216    0.0000 O   0  0
  -17.3396   -6.0601    0.0000 C   0  0  1  0  0  0
  -18.2441   -4.8625    0.0000 C   0  0
  -19.7328   -5.0459    0.0000 O   0  0
  -15.8506   -5.8788    0.0000 O   0  0
  -14.9490   -7.0777    0.0000 C   0  0  1  0  0  0
  -13.4596   -6.8932    0.0000 O   0  0
  -12.8737   -5.5115    0.0000 C   0  0  1  0  0  0
  -13.7793   -4.3157    0.0000 C   0  0
  -13.1966   -2.9336    0.0000 C   0  0
  -11.7083   -2.7471    0.0000 C   0  0  1  0  0  0
  -12.6139   -1.5514    0.0000 C   0  0
  -10.8026   -3.9428    0.0000 C   0  0  1  0  0  0
   -9.3142   -3.7564    0.0000 C   0  0
   -8.7315   -2.3742    0.0000 C   0  0
   -9.6372   -1.1785    0.0000 C   0  0  1  0  0  0
   -8.1488   -0.9920    0.0000 C   0  0
   -9.0545    0.2037    0.0000 C   0  0  2  0  0  0
   -8.6069    1.6354    0.0000 C   0  0
   -7.6347    0.6689    0.0000 C   0  0
   -7.6549    2.1688    0.0000 C   0  0
   -9.0877    2.6130    0.0000 C   0  0  1  0  0  0
   -9.9601    1.3995    0.0000 C   0  0  1  0  0  0
  -11.4485    1.2130    0.0000 C   0  0  2  0  0  0
  -12.3542    2.4087    0.0000 O   0  0
  -12.0312   -0.1692    0.0000 C   0  0
  -11.1256   -1.3649    0.0000 C   0  0  2  0  0  0
   -9.5649    4.0333    0.0000 C   0  0  2  0  0  0
   -8.0946    3.7366    0.0000 C   0  0
  -11.0355    4.3333    0.0000 C   0  0
  -12.0312    3.2103    0.0000 C   0  0
  -13.5017    3.5103    0.0000 C   0  0
  -14.4975    2.3873    0.0000 C   0  0
  -14.0240    0.9640    0.0000 C   0  0
  -15.9669    2.6885    0.0000 C   0  0
   -8.5724    5.1592    0.0000 O   0  0
   -9.0504    6.5819    0.0000 C   0  0  2  0  0  0
   -8.0556    7.7047    0.0000 O   0  0
   -8.5305    9.1275    0.0000 C   0  0  2  0  0  0
   -7.5328   10.2488    0.0000 C   0  0
   -6.0628    9.9463    0.0000 O   0  0
   -5.0651   11.0676    0.0000 C   0  0  2  0  0  0
   -5.4032   12.5159    0.0000 O   0  0
   -4.1101   13.2762    0.0000 C   0  0  1  0  0  0
   -3.9685   14.7678    0.0000 C   0  0
   -5.1902   15.6380    0.0000 O   0  0
   -2.9875   12.2814    0.0000 C   0  0  2  0  0  0
   -1.5228   12.6050    0.0000 O   0  0
   -3.5867   10.9063    0.0000 C   0  0  1  0  0  0
   -2.8341    9.6088    0.0000 O   0  0
  -10.0001    9.4277    0.0000 C   0  0  1  0  0  0
  -10.4750   10.8506    0.0000 O   0  0
  -10.9949    8.3051    0.0000 C   0  0  2  0  0  0
  -12.4646    8.6053    0.0000 O   0  0
  -10.5201    6.8822    0.0000 C   0  0  1  0  0  0
  -11.5149    5.7596    0.0000 O   0  0
  -11.3853   -5.3250    0.0000 C   0  0  1  0  0  0
  -12.0005   -6.6931    0.0000 C   0  0
   -9.9017   -5.1037    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  1  6
  5  7  1  0
  7  8  1  1
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11  2  1  0
 11 12  1  1
 13 12  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  0
 27 26  1  1
 28 27  1  6
 28 23  1  0
 28 29  1  0
 29 30  1  1
 29 31  1  0
 32 31  1  1
 32 16  1  0
 32 21  1  0
 27 33  1  0
 33 34  1  1
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 33 41  1  0
 42 41  1  1
 42 43  1  0
 43 44  1  0
 44 45  1  1
 45 46  1  0
 47 46  1  6
 47 48  1  0
 48 49  1  0
 49 50  1  1
 50 51  1  0
 49 52  1  0
 52 53  1  6
 52 54  1  0
 54 47  1  0
 54 55  1  1
 44 56  1  0
 56 57  1  6
 56 58  1  0
 58 59  1  1
 58 60  1  0
 60 42  1  0
 60 61  1  6
 18 62  1  0
 62 13  1  0
 62 63  1  1
 62 64  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24668

> <plate>
PLATE 016

> <well>
B11

> <supplier_cmpd_name>
Notoginsenoside Fe

> <ctcr_id>
13421

> <supplier_cmpd_id>
T5S1590

> <smiles>
O[C@@H]7[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]7O[C@H]6CC[C@@]1(C)[C@@H](CC[C@@]2(C)[C@]3(C)CC[C@@H]([C@H]3[C@H](O)C[C@H]12)[C@](C)(CC\C=C(/C)C)O[C@@H]5O[C@H](CO[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)[C@@H](O)[C
@H](O)[C@H]5O)[C@]6(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Notoginsenoside Fe","ginsenoside mb","ginsenoside C-Mc1","ginsenoside CMc1",Notoginsengtriterpenes,HY-N0046,HYN0046,ZINC253387915,CS-4165,CS4165,T5S1590}

> <pdid>
PD124318

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{90657714}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 25 26  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2999   -2.2084    0.0000 C   0  0
    2.5993   -1.4590    0.0000 O   0  0
    1.2998   -3.7084    0.0000 O   0  0
   -1.3170   -2.2179    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -2.6017    2.9971    0.0000 O   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6078    5.9988    0.0000 C   0  0
   -2.6109    7.4996    0.0000 C   0  0
   -3.9100    8.2496    0.0000 C   0  0
   -3.9100    9.7496    0.0000 C   0  0
   -2.6110   10.4997    0.0000 C   0  0
   -1.3119    9.7497    0.0000 C   0  0
   -1.3119    8.2497    0.0000 C   0  0
   -2.6111   11.9997    0.0000 O   0  0
   -5.2091   10.4996    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
  4 11  1  0
  3 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 17  1  0
 20 23  1  0
 19 24  1  0
  2 25  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24669

> <plate>
PLATE 016

> <well>
C2

> <supplier_cmpd_name>
Cryptochlorogenic acid

> <ctcr_id>
12439

> <supplier_cmpd_id>
T6S1537

> <smiles>
C1C(C(C(CC1(C(=O)O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O

> <pd_targets>
{PTPN1}

> <pathway_gtopdb>
{Enzyme,Phosphatase,"Protein Phosphatase","Tyrosine protein phosphatase"}

> <pathway_chembl>
{Enzymes,Phosphatases,"Protein tyrosine phosphatases non-receptor type (PTPN)"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional Regulation by MECP2","MECP2 regulates neuronal receptors and channels"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"4-Caffeoylquinic acid;4-O-Caffeoylquinic acid","4Caffeoylquinic acid;4OCaffeoylquinic acid","Caffeoyl quinic acid (isomer of 831, 832, 833)",SCHEMBL12288387,FT-0776058,FT0776058,T6S1537,"Cryptochlor
ogenic acid"}

> <pdid>
PD063756

> <targets>
{Antioxidant}

> <classes>
{oxidation-reduction}

> <pubchem_cids>
{58427569}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 25 26  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    1.3170    2.2180    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -3.8964    0.7545    0.0000 O   0  0
   -5.2003   -1.4932    0.0000 C   0  0
   -6.4990   -0.7410    0.0000 C   0  0
   -7.8003   -1.4887    0.0000 C   0  0
   -9.0994   -0.7388    0.0000 C   0  0
  -10.3984   -1.4887    0.0000 C   0  0
  -10.3985   -2.9887    0.0000 C   0  0
  -11.6975   -3.7387    0.0000 O   0  0
   -9.0994   -3.7388    0.0000 C   0  0
   -9.0995   -5.2388    0.0000 O   0  0
   -7.8004   -2.9888    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
   -1.2999    2.2084    0.0000 C   0  0
   -1.2998    3.7084    0.0000 O   0  0
   -2.5993    1.4590    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 13  1  0
  7 21  1  0
 21  2  1  0
 21 22  1  1
  4 23  1  0
 23 24  1  0
 23 25  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24670

> <plate>
PLATE 016

> <well>
C3

> <supplier_cmpd_name>
Neochlorogenic acid

> <ctcr_id>
3271

> <supplier_cmpd_id>
T6S1538

> <smiles>
O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H]1O)C(O)=O

> <pd_targets>
{AMPC,PTPN1,POL,AKR1B1,PTPN2,APP,AKR1B10,HDAC1,HDAC10,HDAC11,HDAC2,HDAC3,HDAC4,HDAC5,HDAC6,HDAC7,HDAC8,HDAC9}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Epigenetic regulator",Hydrolase,Phosphatase,Oxidoreductase,Eraser,"Protein Phosphatase","Histone deacetylase","Tyrosine protein phosphatase","HDAC class I"}

> <pathway_chembl>
{Enzymes,Phosphatases,"1.-.-.- Oxidoreductases","Protein tyrosine phosphatases non-receptor type (PTPN)"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"Immune System","RNA Polymerase II Transcription","Metabolism of lipids","Cytokine Signaling in Immune system","Innate Immune System","Metabolism of vitam
ins and cofactors","Generic Transcription Pathway","Metabolism of steroids","Interferon Signaling","Toll-like Receptor Cascades","Metabolism of fat-soluble vitamins","Transcriptional Regulation by MEC
P2","Metabolism of steroid hormones","Interferon gamma signaling","Toll Like Receptor 5 (TLR5) Cascade","Retinoid metabolism and transport","MECP2 regulates neuronal receptors and channels","Pregnenol
one biosynthesis","Regulation of IFNG signaling","MyD88 cascade initiated on plasma membrane","TAK1 activates NFkB by phosphorylation and activation of IKKs complex"}

> <broad_targets>
{SLC37A4}

> <broad_moa>
{antioxidant}

> <synonyms>
{"CHLOROGENIC ACID",327-97-9,327979,"3-(3,4-Dihydroxycinnamoyl)quinic acid","3(3,4Dihydroxycinnamoyl)quinic acid","3-O-Caffeoylquinic acid","3OCaffeoylquinic acid",Heriguard,"3-Caffeoylquinic acid","3
Caffeoylquinic acid",Chlorogenate,"Hlorogenic acid","Caffeoyl quinic acid",NSC-407296,NSC407296,"Caffetannic acid",UNII-318ADP12RI,UNII318ADP12RI,5-O-(3,5O(3,T2805,T6S1538,210800,"Chlorogenic Acid","N
eochlorogenic acid"}

> <pdid>
PD002138

> <targets>
{Bacterial,Endogenous Metabolite,HIF/HIF Prolyl-Hydroxylase,Influenza Virus,Reactive Oxygen Species}

> <classes>
{antioxidant,free radical scavenger,Anti-infection,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{1794427}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 23 25  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0  1  0  0  0
   -1.3092    5.2494    0.0000 C   0  0  1  0  0  0
   -2.6108    5.9949    0.0000 C   0  0  2  0  0  0
   -3.9073    5.2404    0.0000 C   0  0  1  0  0  0
   -3.9021    3.7404    0.0000 C   0  0  2  0  0  0
   -2.6005    2.9949    0.0000 O   0  0
   -5.2008    2.9882    0.0000 C   0  0
   -6.5013    3.7355    0.0000 O   0  0
   -5.2089    5.9859    0.0000 O   0  0
   -2.6160    7.4949    0.0000 O   0  0
   -0.0128    6.0039    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11  5  1  0
  3 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 17 19  1  6
 19 20  1  0
 16 21  1  1
 15 22  1  6
 14 23  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24671

> <plate>
PLATE 016

> <well>
C4

> <supplier_cmpd_name>
Skimmin

> <ctcr_id>
13432

> <supplier_cmpd_id>
T3869

> <smiles>
c1cc(cc2c1ccc(=O)o2)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Skimmin,93-39-0,93390,"7-Hydroxycoumarin glucoside","7Hydroxycoumarin glucoside",UNII-H072F03PQN,UNIIH072F03PQN,H072F03PQN,7-Hydroxycoumarin-7-glucoside,7Hydroxycoumarin7glucoside,C15H16O8,"Umbellife
rone, beta-D-glucopyranoside","Umbelliferone, betaDglucopyranoside","Skimmin (8CI)","NSC 267696","Glucopyranoside, umbelliferone, beta-D-","Glucopyranoside, umbelliferone, betaD",Coumarin,7-(beta-D-gl
u,7(betaDglu,T3869}

> <pdid>
PD065081

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{99693}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 54 60  0  0  0  0            999 V2000
    0.0074   -2.9950    0.0000 C   0  0
    1.3065   -3.7450    0.0000 C   0  0
    1.3066   -5.2450    0.0000 C   0  0
    2.6056   -5.9949    0.0000 C   0  0
    3.9046   -5.2449    0.0000 C   0  0
    3.9047   -3.7448    0.0000 C   0  0
    2.6055   -2.9949    0.0000 O   0  0
    5.2029   -2.9917    0.0000 O   0  0
    5.2007   -1.4909    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    6.4920    0.7636    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    3.8939    0.7546    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 O   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -6.6112    1.0364    0.0000 C   0  0
   -7.4928    2.2500    0.0000 C   0  0
   -6.6112    3.4635    0.0000 C   0  0
   -7.0704    4.8897    0.0000 C   0  0
   -7.4223    6.3103    0.0000 C   0  0
   -8.8021    6.8986    0.0000 O   0  0
   -6.1220    7.0581    0.0000 C   0  0
   -5.0090    6.0526    0.0000 C   0  0
   -5.6214    4.6833    0.0000 O   0  0
   -3.5423    6.3585    0.0000 C   0  0
   -2.5421    5.2407    0.0000 C   0  0
   -3.0739    7.7835    0.0000 C   0  0
   -8.5374    5.2026    0.0000 C   0  0
   -8.9928    2.2500    0.0000 O   0  0
   -5.3512    0.0080    0.0000 C   0  0
   -5.2995    3.9946    0.0000 C   0  0
   -1.2990    2.2500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.3164   -2.2191    0.0000 C   0  0
    1.3163   -2.2193    0.0000 C   0  0
    7.7884    1.5181    0.0000 O   0  0
    7.7988   -1.4819    0.0000 O   0  0
    5.2037   -5.9949    0.0000 O   0  0
    2.6057   -7.4949    0.0000 O   0  0
    0.0076   -5.9950    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 23  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 28  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  2  3
 37 38  1  0
 38 33  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 33 42  1  0
 31 43  1  0
 29 44  1  0
 28 45  1  0
 24 46  1  0
 20 47  1  0
 47 16  1  0
 47 48  1  0
 47 49  1  0
 11 50  1  0
 10 51  1  0
  5 52  1  0
  4 53  1  0
  3 54  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24672

> <plate>
PLATE 016

> <well>
C5

> <supplier_cmpd_name>
Picfeltarraenin IA

> <ctcr_id>
12001

> <supplier_cmpd_id>
T5S1025

> <smiles>
CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4C(=CCC5C4(C(=O)CC6(C5(CC(C6C7(C(=O)C=C(O7)C(C)C)C)O)C)C)C)C3(C)C)O)O)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Picfeltarraenin IA",97230-47-2,97230472,T5S1025}

> <pdid>
PD088129

> <targets>
{AChE}

> <classes>
{Neuroscience,Neuronal Signaling}

> <pubchem_cids>
{3740195}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 58 62  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 O   0  0
   -7.8003    1.4887    0.0000 C   0  0  2  0  0  0
   -9.0994    0.7387    0.0000 C   0  0  1  0  0  0
   -9.0963   -0.7622    0.0000 C   0  0
   -7.7955   -1.5107    0.0000 O   0  0
   -7.7924   -3.0115    0.0000 C   0  0  2  0  0  0
   -9.0915   -3.7617    0.0000 O   0  0
   -9.0915   -5.2617    0.0000 C   0  0  2  0  0  0
  -10.3927   -6.0094    0.0000 C   0  0
  -11.6907   -5.2576    0.0000 O   0  0
   -7.7924   -6.0116    0.0000 C   0  0  1  0  0  0
   -7.7924   -7.5116    0.0000 O   0  0
   -6.4934   -5.2616    0.0000 C   0  0  2  0  0  0
   -5.1943   -6.0116    0.0000 O   0  0
   -6.4934   -3.7616    0.0000 C   0  0  1  0  0  0
   -5.1944   -3.0116    0.0000 O   0  0
  -10.3984    1.4886    0.0000 O   0  0
  -10.3985    2.9886    0.0000 C   0  0  1  0  0  0
  -11.6998    3.7364    0.0000 O   0  0
  -12.9985    2.9841    0.0000 C   0  0
  -14.2998    3.7318    0.0000 C   0  0
  -15.5984    2.9795    0.0000 C   0  0
  -16.9002    3.7249    0.0000 C   0  0
  -18.1966    2.9703    0.0000 C   0  0
  -18.1914    1.4703    0.0000 C   0  0
  -19.4878    0.7158    0.0000 O   0  0
  -16.8897    0.7249    0.0000 C   0  0
  -16.8845   -0.7751    0.0000 O   0  0
  -15.5933    1.4794    0.0000 C   0  0
   -9.0995    3.7387    0.0000 C   0  0  2  0  0  0
   -9.1026    5.2395    0.0000 O   0  0
  -10.4034    5.9880    0.0000 C   0  0
  -11.7012    5.2357    0.0000 C   0  0
  -10.4066    7.4880    0.0000 O   0  0
   -7.8004    2.9887    0.0000 C   0  0  1  0  0  0
   -6.5022    3.7419    0.0000 O   0  0
   -6.5045    5.2427    0.0000 C   0  0  2  0  0  0
   -7.8062    5.9882    0.0000 O   0  0
   -7.8114    7.4882    0.0000 C   0  0  1  0  0  0
   -9.1131    8.2337    0.0000 C   0  0
   -6.5151    8.2428    0.0000 C   0  0  2  0  0  0
   -6.5203    9.7428    0.0000 O   0  0
   -5.2134    7.4974    0.0000 C   0  0  1  0  0  0
   -3.9170    8.2519    0.0000 O   0  0
   -5.2081    5.9974    0.0000 C   0  0  1  0  0  0
   -3.9064    5.2520    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  5  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 14 13  1  6
 14 15  1  0
 15 16  1  1
 16 17  1  0
 18 17  1  1
 18 19  1  0
 19 20  1  0
 20 21  1  1
 21 22  1  0
 20 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  1
 25 27  1  0
 27 18  1  0
 27 28  1  6
 15 29  1  0
 29 30  1  0
 30 31  1  1
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  2  0
 41 34  1  0
 30 42  1  0
 42 43  1  6
 43 44  1  0
 44 45  1  0
 44 46  2  0
 42 47  1  0
 47 14  1  0
 47 48  1  1
 49 48  1  6
 49 50  1  0
 50 51  1  0
 51 52  1  1
 51 53  1  0
 53 54  1  6
 53 55  1  0
 55 56  1  1
 55 57  1  0
 57 49  1  0
 57 58  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24673

> <plate>
PLATE 016

> <well>
C6

> <supplier_cmpd_name>
Tubuloside A

> <ctcr_id>
13393

> <supplier_cmpd_id>
T5S0281

> <smiles>
Oc1ccc(cc1O)/C=C/C(=O)O[C@@H]5[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](OC(C)=O)[C@H]5O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Tubuloside A",112516-05-9,112516059,SCHEMBL4044477,MFCD28251989,AKOS037514890,ZINC255225312,T5S0281}

> <pdid>
PD087681

> <targets>
{NOS}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{21637830}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 93103  0  0  1  0            999 V2000
    2.6826    0.8101    0.0000 O   0  0
    4.1183    1.2443    0.0000 C   0  0  2  0  0  0
    4.4601    2.7049    0.0000 C   0  0  1  0  0  0
    3.3661    3.7311    0.0000 O   0  0
    5.8959    3.1392    0.0000 C   0  0  2  0  0  0
    6.2376    4.5997    0.0000 O   0  0
    6.9898    2.1129    0.0000 C   0  0
    6.6481    0.6524    0.0000 O   0  0
    5.2123    0.2180    0.0000 C   0  0  1  0  0  0
    4.8733   -1.2441    0.0000 O   0  0
    5.9700   -2.2700    0.0000 C   0  0  1  0  0  0
    7.5400   -2.2700    0.0000 C   0  0  1  0  0  0
    8.1964   -0.9213    0.0000 O   0  0
    8.5200   -3.5200    0.0000 C   0  0  1  0  0  0
    7.5900   -4.6900    0.0000 O   0  0
    5.9400   -4.6900    0.0000 C   0  0  1  0  0  0
    5.2737   -6.0339    0.0000 C   0  0
    5.0500   -3.5200    0.0000 C   0  0  2  0  0  0
    5.0500   -2.2500    0.0000 O   0  0
    3.5300   -1.1200    0.0000 C   0  0
    3.6616    0.3742    0.0000 O   0  0
    1.7900   -1.9900    0.0000 C   0  0
    0.4100   -1.1200    0.0000 C   0  0  1  0  0  0
   -0.8997   -0.3889    0.0000 C   0  0
    1.7289   -0.4055    0.0000 O   0  0
   -1.0100   -1.9900    0.0000 C   0  0
   -2.3400   -1.2600    0.0000 C   0  0
   -2.2875    0.2391    0.0000 O   0  0
   -3.7500   -1.9100    0.0000 O   0  0
   -3.7500   -3.3700    0.0000 C   0  0  1  0  0  0
   -4.5100   -2.3900    0.0000 C   0  0
   -6.1600   -2.3900    0.0000 O   0  0
   -7.0000   -3.4900    0.0000 C   0  0  1  0  0  0
   -8.7700   -3.4900    0.0000 O   0  0
   -8.7700   -1.9100    0.0000 C   0  0  2  0  0  0
  -10.4600   -1.9100    0.0000 C   0  0  1  0  0  0
  -11.1198   -3.2571    0.0000 O   0  0
  -11.3600   -0.7500    0.0000 C   0  0  2  0  0  0
  -12.8599   -0.7306    0.0000 O   0  0
  -10.4600    0.3500    0.0000 C   0  0  1  0  0  0
  -11.2141    1.6486    0.0000 C   0  0
  -10.4660    2.9487    0.0000 O   0  0
   -8.6300    0.3500    0.0000 O   0  0
   -7.6500   -0.8700    0.0000 C   0  0  1  0  0  0
   -7.6500    0.4600    0.0000 O   0  0
   -5.9900    1.4700    0.0000 C   0  0  1  0  0  0
   -5.9900    3.1000    0.0000 C   0  0  1  0  0  0
   -7.2929    3.8433    0.0000 O   0  0
   -4.6200    3.9100    0.0000 C   0  0
   -3.2200    3.1000    0.0000 C   0  0  1  0  0  0
   -3.2056    4.5999    0.0000 C   0  0
   -3.2200    1.4700    0.0000 C   0  0  1  0  0  0
   -1.8100    0.6800    0.0000 C   0  0
   -0.4100    1.4700    0.0000 C   0  0
   -0.4100    3.1000    0.0000 C   0  0  1  0  0  0
   -1.7033    2.3401    0.0000 C   0  0
    0.9800    3.9400    0.0000 C   0  0  2  0  0  0
    2.2849    4.6797    0.0000 C   0  0
    2.3500    3.1200    0.0000 C   0  0
    3.7800    3.9100    0.0000 C   0  0  1  0  0  0
    5.0719    3.1478    0.0000 O   0  0
    3.7800    5.5400    0.0000 C   0  0  1  0  0  0
    5.1600    6.3500    0.0000 C   0  0
    5.1300    8.0100    0.0000 C   0  0
    3.7500    8.8000    0.0000 C   0  0
    2.4250    9.5032    0.0000 C   0  0
    5.0564    9.5372    0.0000 C   0  0
    2.3500    7.9500    0.0000 C   0  0
    2.3500    6.3500    0.0000 C   0  0  1  0  0  0
    0.9800    5.5400    0.0000 C   0  0
   -0.4400    6.3500    0.0000 C   0  0
   -1.8100    5.5100    0.0000 C   0  0
   -1.8100    3.8800    0.0000 C   0  0  2  0  0  0
    6.3900    5.5700    0.0000 C   0  0
    6.7562    7.0246    0.0000 O   0  0
    9.2500    3.9900    0.0000 O   0  0
    9.2500    1.4400    0.0000 C   0  0  2  0  0  0
    8.3300    2.6400    0.0000 O   0  0
    6.7900    2.6400    0.0000 C   0  0
    6.1200    1.3600    0.0000 C   0  0  2  0  0  0
    4.6250    1.2371    0.0000 O   0  0
    7.0100    0.1800    0.0000 C   0  0  1  0  0  0
    6.3410   -1.1625    0.0000 O   0  0
    8.5900    0.1800    0.0000 C   0  0  1  0  0  0
    9.2500   -1.7200    0.0000 O   0  0
   -4.6200    0.6800    0.0000 C   0  0  1  0  0  0
   -5.9407   -0.0312    0.0000 C   0  0
   -3.3234   -0.0337    0.0000 C   0  0
   -3.2775   -1.0327    0.0000 O   0  0
   -6.1000   -4.7600    0.0000 C   0  0  2  0  0  0
   -6.7889   -6.0925    0.0000 O   0  0
   -4.5100   -4.7600    0.0000 C   0  0  1  0  0  0
   -3.7450   -6.0502    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  1  6
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9  2  1  0
  9 10  1  1
 11 10  1  1
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  6
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 11  1  0
 18 19  1  6
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  1
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 30 29  1  6
 30 31  1  0
 31 32  1  0
 33 32  1  6
 33 34  1  0
 35 34  1  6
 35 36  1  0
 36 37  1  1
 36 38  1  0
 38 39  1  6
 38 40  1  0
 40 41  1  1
 41 42  1  0
 40 43  1  0
 44 43  1  6
 44 35  1  0
 44 45  1  0
 46 45  1  1
 46 47  1  0
 47 48  1  1
 47 49  1  0
 49 50  1  0
 50 51  1  1
 50 52  1  0
 52 53  1  1
 53 54  1  0
 54 55  1  0
 55 56  1  1
 55 57  1  0
 57 58  1  6
 57 59  1  0
 59 60  1  0
 60 61  1  6
 60 62  1  0
 62 63  1  6
 63 64  1  0
 64 65  1  0
 65 66  1  0
 65 67  1  0
 65 68  1  0
 69 68  1  6
 69 62  1  0
 69 70  1  0
 70 57  1  0
 70 71  2  3
 71 72  1  0
 73 72  1  1
 73 55  1  0
 73 50  1  0
 62 74  1  0
 74 75  2  0
 74 76  1  0
 77 76  1  1
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  1
 80 82  1  0
 82 83  1  6
 82 84  1  0
 84 77  1  0
 84 85  1  6
 85 14  1  0
 52 86  1  0
 86 46  1  0
 86 87  1  1
 86 88  1  0
 88 89  1  0
 33 90  1  0
 90 91  1  1
 90 92  1  0
 92 30  1  0
 92 93  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24674

> <plate>
PLATE 016

> <well>
C7

> <supplier_cmpd_name>
Tubeimoside II

> <ctcr_id>
13803

> <supplier_cmpd_id>
T4S1848

> <smiles>
O[C@@H]%11[C@@H](O)[C@H](O)CO[C@H]%11O[C@H]%10[C@@H](O)[C@H]5O[C@@H](C)[C@@H]%10OC(=O)C[C@@](C)(O)CC(=O)O[C@H]9CO[C@@H](O[C@@H]8[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]8O[C@H]7[C@@H](O)C[C@@]2(C)[C@@H](CC[C@
@]1(C)[C@]3(C)C[C@@H](O)[C@]4(CCC(C)(C)C[C@H]4C3=CC[C@@H]12)C(=O)O[C@@H]6OC[C@H](O)[C@@H](O)[C@H]6O5)[C@]7(C)CO)[C@H](O)[C@H]9O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Tubeimoside II",T4S1848}

> <pdid>
PD087660

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{137797057}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 10  9  0  0  1  0            999 V2000
    0.0007    0.0004    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0  1  0  0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0  2  0  0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0  1  0  0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  6
  5  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24675

> <plate>
PLATE 016

> <well>
C8

> <supplier_cmpd_name>
DL-Arabinose

> <ctcr_id>
6136

> <supplier_cmpd_id>
T4882

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

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{88673-EP2275417A2,88673EP2275417A2,88673-EP2284162A2,88673EP2284162A2,88673-EP2284163A2,88673EP2284163A2,88673-EP2301533A1,88673EP2301533A1,88673-EP2301919A1,88673EP2301919A1,88673-EP2305825A1,88673E
P2305825A1,DL-Xylose,DLXylose,aldehydo-D-xylose,aldehydoDxylose,(D)-XYLOSE,(D)XYLOSE,"(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal","(2R,3S,4R)2,3,4,5tetrahydroxypentanal",(+)-Xylose,(+)Xylose,D-xylo-pento
se,Dxylopentose,"Xylose (VAN)",41247-05-6,41247056,"FEMA N",T4786,T4882,T2S0461,T0032,1300048,D-(-)-Ribose,DL-Arabinose,D-Arabinose,XYLOSE}

> <pdid>
PD144372

> <targets>
{}

> <classes>
{"diagnostic aid"}

> <pubchem_cids>
{644160}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 42 46  0  0  1  0            999 V2000
    6.4924   -3.7566    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.5981   -3.0008    0.0000 C   0  0  2  0  0  0
   -1.2978   -3.7488    0.0000 O   0  0
   -1.2954   -5.2488    0.0000 C   0  0  2  0  0  0
    0.0070   -5.9945    0.0000 C   0  0
    1.3038   -5.2406    0.0000 O   0  0
   -2.5933   -6.0009    0.0000 C   0  0  1  0  0  0
   -2.5878   -7.5017    0.0000 O   0  0
   -1.2858   -8.2482    0.0000 C   0  0  2  0  0  0
    0.0095   -7.4917    0.0000 O   0  0
    1.3123   -8.2351    0.0000 C   0  0  2  0  0  0
    2.6067   -7.4755    0.0000 C   0  0
    2.5970   -5.9755    0.0000 O   0  0
    1.3199   -9.7351    0.0000 C   0  0  1  0  0  0
    2.6227  -10.4785    0.0000 O   0  0
    0.0246  -10.4916    0.0000 C   0  0  2  0  0  0
    0.0322  -11.9916    0.0000 O   0  0
   -1.2782   -9.7482    0.0000 C   0  0  1  0  0  0
   -2.5734  -10.5048    0.0000 O   0  0
   -3.8935   -5.2529    0.0000 C   0  0  2  0  0  0
   -5.1914   -6.0050    0.0000 O   0  0
   -3.8959   -3.7529    0.0000 C   0  0  1  0  0  0
   -5.1962   -3.0051    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 12  1  0
 19 20  1  0
 20  8  1  0
 21 18  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  6
 24 25  1  0
 23 26  1  0
 26 27  1  1
 28 27  1  6
 28 29  1  0
 29 30  1  0
 30 31  1  6
 31 32  1  0
 30 33  1  0
 33 34  1  1
 33 35  1  0
 35 36  1  6
 35 37  1  0
 37 28  1  0
 37 38  1  1
 26 39  1  0
 39 40  1  6
 39 41  1  0
 41 21  1  0
 41 42  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24676

> <plate>
PLATE 016

> <well>
C9

> <supplier_cmpd_name>
Vitexin -4''-O-glucoside

> <ctcr_id>
13108

> <supplier_cmpd_id>
T3S1628

> <smiles>
Oc1ccc(cc1)C2=CC(=O)c3c(O)cc(O)c(c3O2)[C@@H]5O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]5O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ITEXIN 4''OGLUCOSID","Vitexin -4''-O-glucoside","Vitexin 4''Oglucoside",178468-00-3,178468003,Vitexin-4''-o-glucoside,Vitexin4''oglucoside,4''-O-Glucosylvitexin,4''OGlucosylvitexin,"Vitexin 4''-O-gl
ucoside",DTXSID90718309,"Vitexin 4??-?-D-Glucopyranosyl","Vitexin 4???DGlucopyranosyl",HY-N5073,HYN5073,ZINC67903379,MCULE-9305511771,MCULE9305511771,CS-0032294,CS0032294,"Vitexin 4-O-glucos","Vitexin
 4Oglucos",T3882,T3S1628,glucosylvitexin}

> <pdid>
PD087629

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{56776173}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 10  9  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    7.7999   -1.5000    0.0000 O   0  0
    9.0992    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24677

> <plate>
PLATE 016

> <well>
C10

> <supplier_cmpd_name>
mono-Methyl glutarate

> <ctcr_id>
13804

> <supplier_cmpd_id>
T4764

> <smiles>
COC(=O)CCCC(O)=O

> <pd_targets>
{TSHR}

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

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

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

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ONOMETHYL GLUTARAT","5-Methoxy-5-oxopentanoic acid","5Methoxy5oxopentanoic acid",1501-27-5,1501275,"Monomethyl glutarate","Methyl hydrogen glutarate","mono-Methyl glutarate","monoMethyl glutarate","
monomethyl glutaric acid","Glutaric Acid Monomethyl Ester","4-Methoxycarbonylbutanoic acid","4Methoxycarbonylbutanoic acid","Glutaric acid",monom,T4764}

> <pdid>
PD124076

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{73917}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 30 32  0  0  1  0            999 V2000
   -8.5084   -7.0747    0.0000 C   0  0
   -7.2129   -6.3187    0.0000 C   0  0
   -5.9106   -7.0631    0.0000 C   0  0
   -7.2189   -4.8179    0.0000 C   0  0
   -5.9226   -4.0615    0.0000 C   0  0
   -4.6203   -4.8059    0.0000 O   0  0
   -5.9286   -2.5607    0.0000 O   0  0
   -4.6348   -1.8058    0.0000 C   0  0  1  0  0  0
   -3.2504   -2.4077    0.0000 C   0  0
   -2.2572   -1.2941    0.0000 C   0  0
   -0.7524   -1.2941    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
   -0.7524    1.2941    0.0000 O   0  0
   -2.2572    1.2941    0.0000 C   0  0  1  0  0  0
   -3.0048    2.5955    0.0000 O   0  0
   -2.2525    3.8942    0.0000 C   0  0
   -0.7525    3.8914    0.0000 O   0  0
   -3.0001    5.1955    0.0000 C   0  0
   -2.2478    6.4941    0.0000 C   0  0
   -2.9950    7.7948    0.0000 C   0  0
   -0.7478    6.4914    0.0000 C   0  0
   -3.0096    0.0000    0.0000 C   0  0  2  0  0  0
   -4.4692   -0.3010    0.0000 C   0  0  1  0  0  0
   -4.9357    1.1135    0.0000 C   0  0
   -5.9439    0.0000    0.0000 O   0  0
    0.0006   -2.5924    0.0000 C   0  0
    1.5014   -2.5904    0.0000 O   0  0
    2.2544   -3.8887    0.0000 C   0  0
    1.5066   -5.1889    0.0000 C   0  0
    3.7544   -3.8866    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14 15  1  6
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 14 22  1  0
 22 10  1  1
 22 23  1  0
 23  8  1  0
 23 24  1  6
 24 25  1  0
 25 23  1  0
 11 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24678

> <plate>
PLATE 016

> <well>
C11

> <supplier_cmpd_name>
Valepotriate

> <ctcr_id>
12522

> <supplier_cmpd_id>
T4S1999

> <smiles>
CC(C)CC(=O)O[C@H]3C=C1C(=CO[C@@H](OC(=O)CC(C)C)[C@@H]1[C@]23CO2)COC(C)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Valtrate,Valtratum,Valepotriate,18296-44-1,18296441,UNII-L3JQ035X9B,UNIIL3JQ035X9B,Valtrato,Valtrats,CHEBI:9928,L3JQ035X9B,"Valtrate (INN)","Valtrats (German)","Valtratum (INN-Latin)","Valtratum (INN
Latin)","Valtrato (INN-Spanish)","Valtrato (INNSpanish)","CCRIS 5795","EINECS 242-174-2","EINECS 2421742",CHEMBL402061,MEGxp0_00090,MEGxp000090,MEGxp0-00090,"MEGxp0 00090",T4S1999}

> <pdid>
PD075346

> <targets>
{HIV}

> <classes>
{Microbiology&virology}

> <pubchem_cids>
{442436}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 15 16  0  0  0  0            999 V2000
    1.2443   -5.8182    0.0000 N   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 C   0  0
   -2.6933   -6.3162    0.0000 O   0  0
   -0.7603   -8.0518    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  4  1  0
 12  7  1  0
  2 13  1  0
 13 14  1  0
 13 15  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24679

> <plate>
PLATE 016

> <well>
D2

> <supplier_cmpd_name>
D-Tryptophan

> <ctcr_id>
5478

> <supplier_cmpd_id>
T4806

> <smiles>
NC(Cc1c[nH]c2ccccc12)C(O)=O

> <pd_targets>
{LMNA,HCAR3,HTT,MPO,BLM,KDM4E,TSHR,FFP,CASR,KMT2A,MEN1,MAPT,TGR,GPR139,HIF1A,PMP22,SLC36A1,WARS2,TRPS,WARS1,CYP3A4,ALOX15}

> <pathway_gtopdb>
{"Other nuclear protein","Membrane receptor","Unclassified protein","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Carboxylic acid receptor","Hydroxycarboxylic acid r
eceptor",Enzyme,"Epigenetic regulator","Other cytosolic protein","Transcription factor",Transporter,Oxidoreductase,Eraser,Transferase,"Family C G protein-coupled receptor",Reader,"Electrochemical tran
sporter","Lysine demethylase","Peptide receptor (family A GPCR)","Ion receptor (family C GPCR)",Bromodomain,"SLC superfamily of solute carriers","Jumonji domain-containing","Glycohormone receptor","Ca
lcium sensing receptor","SLC36 family of proton-coupled amino acid transporters","Cytochrome P450","Cytochrome P450 family 3","Cytochrome P450 family 3A","Cytochrome P450 3A4"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Hydroxycarboxylic acid receptors",Enzymes,Transporters,"1.-.-.- Oxidoreductases","Chromatin modifying enzymes","SLC superfamily of solute carriers","1.14.11.-
 Histone demethylases","Glycoprotein hormone receptors","Calcium-sensing receptor","Orphan and other 7TM receptors","SLC36 family of proton-coupled amino acid transporters","Class A Orphans","Cytochro
me P450","Eicosanoid turnover","CYP3 family",Lipoxygenases}

> <pathway_reactome>
{"Cell Cycle","Signal Transduction","Gene expression (Transcription)",Mitotic,"Signaling by GPCR","RNA Polymerase II Transcription","M Phase","GPCR ligand binding","Generic Transcription Pathway","Mit
otic Metaphase and Anaphase","Class A/1 (Rhodopsin-like receptors)","Transcriptional Regulation by MECP2","Mitotic Anaphase","Hydroxycarboxylic acid-binding receptors","Regulation of MECP2 expression 
and activity","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation","Immune System","DNA Repair",Disease,"Neuronal System","Cellular responses to external stimuli","Deve
lopmental Biology","Transport of small molecules","Metabolism of proteins","Innate Immune System","DNA Double-Strand Break Repair","Infectious disease","Transmission across Chemical Synapses","Cellula
r responses to stress","Nervous system development","SLC-mediated transmembrane transport",Translation,"ROS and RNS production in phagocytes","Homology Directed Repair","Leishmania infection","GPCR do
wnstream signalling","Neurotransmitter receptors and postsynaptic signal transmission","Cellular response to hypoxia","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Transport of ino
rganic cations/anions and amino acids/oligopeptides","tRNA Aminoacylation","Events associated with phagocytolytic activity of PMN cells","HDR through Homologous Recombination (HRR) or Single Strand An
nealing (SSA)","Leishmania parasite growth and survival","G alpha (i) signalling events","Activation of NMDA receptors and postsynaptic events","Oxygen-dependent proline hydroxylation of Hypoxia-induc
ible Factor Alpha","Amino acid transport across the plasma membrane","Mitochondrial tRNA aminoacylation","Cytosolic tRNA aminoacylation","HDR through Homologous Recombination (HRR)","Anti-inflammatory
 response favouring Leishmania parasite infection","Post NMDA receptor activation events","Homologous DNA Pairing and Strand Exchange","ADORA2B mediated anti-inflammatory cytokines production","Activa
tion of AMPK downstream of NMDARs","Presynaptic phase of homologous DNA pairing and strand exchange",Metabolism,"Metabolism of lipids","Biosynthesis of specialized proresolving mediators (SPMs)","Bios
ynthesis of DHA-derived SPMs","Biosynthesis of DPA-derived SPMs","Biosynthesis of maresins","Biosynthesis of DPAn-3 SPMs","Biosynthesis of maresin-like SPMs","Biosynthesis of DPAn-3-derived protectins
 and resolvins"}

> <broad_targets>
{CASR,IDO1,SLC36A1,WARS,WARS2}

> <broad_moa>
{"serotonin receptor partial agonist"}

> <synonyms>
{2-azaniumyl-3-(1H-indol-3-yl)propanoate,2azaniumyl3(1Hindol3yl)propanoate,"D-Tryptophan, 20","DTryptophan, 20","L-Tryptophan, 5","LTryptophan, 5","tryptophan zwitterion",BDBM92685,CHEBI:64554,2-ammon
io-3-(1H-indol-3-yl)propanoate,2ammonio3(1Hindol3yl)propanoate,DL-Tryptophan,DLTryptophan,54-12-6,54126,"2-amino-3-(1H-indol-3-yl)propanoic acid","2amino3(1Hindol3yl)propanoic acid","Racemic Tryptopha
n",T0439,T4806,1500600,L-Tryptophan,D-Tryptophan,TRYPTOPHAN}

> <pdid>
PD001170

> <targets>
{}

> <classes>
{antidepressant,"nutrient; LD50(rat) 1634 mg/kg ip"}

> <pubchem_cids>
{4099458,1148}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
   -1.3349  -12.7413    0.0000 C   0  0
   -0.0336  -11.9952    0.0000 C   0  0
   -0.0281  -10.4944    0.0000 C   0  0
    1.2739   -9.7479    0.0000 C   0  0
    1.2794   -8.2471    0.0000 C   0  0
    2.5814   -7.5006    0.0000 C   0  0
    2.5868   -5.9998    0.0000 C   0  0
    3.8888   -5.2533    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
    6.4924   -3.7566    0.0000 O   0  0
    3.8779   -8.2549    0.0000 C   0  0
    1.2630  -12.7496    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14  9  1  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 15  1  0
 20 21  2  0
 19 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 18  1  0
 24 26  1  0
 10 27  1  0
  6 28  1  0
  2 29  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24682

> <plate>
PLATE 016

> <well>
D5

> <supplier_cmpd_name>
Corylifol A

> <ctcr_id>
12668

> <supplier_cmpd_id>
T4S0145

> <smiles>
CC(=CCCC(=CCC1=C(C=CC(=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O)C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{FT-0698959,FT0698959,T4S0145,"Corylifol A"}

> <pdid>
PD098521

> <targets>
{UGT1A1,hCE2,STAT}

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

> <pubchem_cids>
{90816564}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 56 61  0  0  1  0            999 V2000
    6.4924   -3.7566    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2960    5.2508    0.0000 O   0  0
    0.0041    5.9990    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8978    3.7504    0.0000 C   0  0  2  0  0  0
   -5.1957    2.9983    0.0000 O   0  0
   -6.4960    3.7463    0.0000 C   0  0  2  0  0  0
   -7.7930    2.9911    0.0000 C   0  0
   -7.7885    1.4911    0.0000 O   0  0
   -6.4983    5.2463    0.0000 C   0  0  1  0  0  0
   -7.7986    5.9942    0.0000 O   0  0
   -5.2005    5.9983    0.0000 C   0  0  2  0  0  0
   -5.2029    7.4983    0.0000 O   0  0
   -3.9003    5.2504    0.0000 C   0  0  1  0  0  0
   -2.6033    6.0056    0.0000 O   0  0
   -2.6079    7.5064    0.0000 C   0  0  2  0  0  0
   -3.9108    8.2499    0.0000 O   0  0
   -3.9184    9.7499    0.0000 C   0  0  2  0  0  0
   -5.2235   10.4910    0.0000 C   0  0
   -6.5183    9.7321    0.0000 O   0  0
   -7.8234   10.4732    0.0000 C   0  0
   -7.8336   11.9732    0.0000 O   0  0
   -9.1182    9.7144    0.0000 C   0  0
  -10.4233   10.4555    0.0000 C   0  0
  -11.7182    9.6966    0.0000 C   0  0
  -13.0236   10.4354    0.0000 C   0  0
  -14.3162    9.6744    0.0000 C   0  0
  -14.3034    8.1744    0.0000 C   0  0
  -15.5960    7.4133    0.0000 O   0  0
  -12.9980    7.4355    0.0000 C   0  0
  -12.9821    5.9348    0.0000 O   0  0
  -11.6756    5.1978    0.0000 C   0  0
  -11.7054    8.1966    0.0000 C   0  0
   -2.6232   10.5065    0.0000 C   0  0  1  0  0  0
   -2.6308   12.0065    0.0000 O   0  0
   -1.3203    9.7631    0.0000 C   0  0  2  0  0  0
   -0.0251   10.5197    0.0000 O   0  0
   -1.3127    8.2631    0.0000 C   0  0  1  0  0  0
   -0.0098    7.5198    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 10  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21  8  2  3
 22 15  1  6
 22 23  1  0
 23 24  1  0
 24 25  1  6
 25 26  1  0
 24 27  1  0
 27 28  1  1
 27 29  1  0
 29 30  1  6
 29 31  1  0
 31 22  1  0
 31 32  1  1
 33 32  1  6
 33 34  1  0
 34 35  1  0
 35 36  1  6
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 47 50  2  0
 50 42  1  0
 35 51  1  0
 51 52  1  1
 51 53  1  0
 53 54  1  6
 53 55  1  0
 55 33  1  0
 55 56  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24683

> <plate>
PLATE 016

> <well>
D6

> <supplier_cmpd_name>
6'''-Feruloylspinosin

> <ctcr_id>
12313

> <supplier_cmpd_id>
T5S2228

> <smiles>
Oc1ccc(cc1)C=3Oc2cc(OC)c(c(O)c2C(=O)C=3)[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]5O[C@H](COC(=O)/C=C/c4ccc(O)c(OC)c4)[C@@H](O)[C@H](O)[C@H]5O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{'''FERULOYLSPINOSI,6'''-Feruloylspinosin,6'''Feruloylspinosin,6?-Feruloylspinosin,6?Feruloylspinosin,77690-92-7,77690927,6''-Feruloylspinosin,6''Feruloylspinosin,"6'''- Feruloylspinosin","6''' Ferulo
ylspinosin",HY-N2160,HYN2160,ZINC95627961,AKOS037514914,CS-0019460,CS0019460,C17836,T5S2228}

> <pdid>
PD087602

> <targets>
{NF-¦ÊB}

> <classes>
{NF-¦ªb}

> <pubchem_cids>
{21597353}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 15 15  0  0  1  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8926   -3.7566    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0031    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  0
  9 10  1  1
 10 11  1  0
  9 12  1  0
 12 13  1  6
 12 14  1  0
 14  5  1  0
 14 15  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24684

> <plate>
PLATE 016

> <well>
D7

> <supplier_cmpd_name>
N-Acetyl-D-galactosamine

> <ctcr_id>
468

> <supplier_cmpd_id>
T4708

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

> <pd_targets>
{KLRB1A,NAGLU,AMPC}

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

> <pathway_chembl>
{}

> <pathway_reactome>
{Disease,"Diseases of metabolism","Diseases of carbohydrate metabolism",Mucopolysaccharidoses,"MPS IIIB - Sanfilippo syndrome B"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{acetylglucosamine,N-Acetyl-beta-D-glucosamine,NAcetylbetaDglucosamine,N-acetylglucosamine,Nacetylglucosamine,2-acetamido-2-deoxy-beta-D-glucopyranose,2acetamido2deoxybetaDglucopyranose,Beta-N-Acetylg
lucosamine,BetaNAcetylglucosamine,betaGlcNAc,CHEBI:28009,GlcNAc-beta,GlcNAcbeta,"N-Acetyl Glucosamine","NAcetyl Glucosamine",N-((2R,N((2R,3R,4R,5S,6R)-2,6R)2,4,5-trihydroxy-6-(hydrox,5trihydroxy6(hydr
ox,T4514,T4725,T4708,1500715,N-Acetyl-D-Glucosamine,N-Acetyl-D-mannosamine,N-Acetyl-D-galactosamine,ACETYLGLUCOSAMINE}

> <pdid>
PD001620

> <targets>
{Endogenous Metabolite}

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

> <pubchem_cids>
{24139}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 54 58  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 O   0  0
   -7.8003    1.4887    0.0000 C   0  0  2  0  0  0
   -9.0994    0.7387    0.0000 C   0  0  1  0  0  0
   -9.0963   -0.7622    0.0000 C   0  0
   -7.7955   -1.5107    0.0000 O   0  0
   -7.7924   -3.0115    0.0000 C   0  0  2  0  0  0
   -9.0915   -3.7617    0.0000 O   0  0
   -9.0915   -5.2617    0.0000 C   0  0  1  0  0  0
  -10.3905   -6.0117    0.0000 C   0  0
   -7.7924   -6.0116    0.0000 C   0  0  2  0  0  0
   -7.7924   -7.5116    0.0000 O   0  0
   -6.4934   -5.2616    0.0000 C   0  0  1  0  0  0
   -5.1943   -6.0116    0.0000 O   0  0
   -6.4934   -3.7616    0.0000 C   0  0  1  0  0  0
   -5.1944   -3.0116    0.0000 O   0  0
  -10.3984    1.4886    0.0000 O   0  0
  -10.3985    2.9886    0.0000 C   0  0  1  0  0  0
  -11.6998    3.7364    0.0000 O   0  0
  -12.9985    2.9841    0.0000 C   0  0
  -14.2998    3.7318    0.0000 C   0  0
  -15.5984    2.9795    0.0000 C   0  0
  -16.9002    3.7249    0.0000 C   0  0
  -18.1966    2.9703    0.0000 C   0  0
  -18.1914    1.4703    0.0000 C   0  0
  -19.4878    0.7158    0.0000 O   0  0
  -16.8897    0.7249    0.0000 C   0  0
  -16.8845   -0.7751    0.0000 O   0  0
  -15.5933    1.4794    0.0000 C   0  0
   -9.0995    3.7387    0.0000 C   0  0  2  0  0  0
   -9.0995    5.2387    0.0000 O   0  0
   -7.8004    2.9887    0.0000 C   0  0  1  0  0  0
   -6.5022    3.7419    0.0000 O   0  0
   -6.5045    5.2427    0.0000 C   0  0  2  0  0  0
   -7.8062    5.9882    0.0000 O   0  0
   -7.8114    7.4882    0.0000 C   0  0  1  0  0  0
   -9.1131    8.2337    0.0000 C   0  0
   -6.5151    8.2428    0.0000 C   0  0  2  0  0  0
   -6.5203    9.7428    0.0000 O   0  0
   -5.2134    7.4974    0.0000 C   0  0  1  0  0  0
   -3.9170    8.2519    0.0000 O   0  0
   -5.2081    5.9974    0.0000 C   0  0  1  0  0  0
   -3.9064    5.2520    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  5  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 14 13  1  6
 14 15  1  0
 15 16  1  1
 16 17  1  0
 18 17  1  1
 18 19  1  0
 19 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  6
 24 26  1  0
 26 18  1  0
 26 27  1  6
 15 28  1  0
 28 29  1  0
 29 30  1  1
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  2  0
 40 33  1  0
 29 41  1  0
 41 42  1  6
 41 43  1  0
 43 14  1  0
 43 44  1  1
 45 44  1  6
 45 46  1  0
 46 47  1  0
 47 48  1  1
 47 49  1  0
 49 50  1  6
 49 51  1  0
 51 52  1  1
 51 53  1  0
 53 45  1  0
 53 54  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24685

> <plate>
PLATE 016

> <well>
D8

> <supplier_cmpd_name>
Poliumoside

> <ctcr_id>
12823

> <supplier_cmpd_id>
T6S2384

> <smiles>
Oc1ccc(cc1O)/C=C/C(=O)O[C@@H]5[C@@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](O)[C@H]5O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O

> <pd_targets>
{PRKCA}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","AGC protein kinase group","AGC protein kinase PKC family","AGC protein kinase PKC alpha subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","AGC: Containing PKA",PKG,"PKC families","Protein kinase C (PKC) family","Delta subfamily"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR downstream signalling","G alpha (i) signalling events","Visual phototransduction","The phototransduction cascade",Inactivation,"recovery and regulation
 of the phototransduction cascade"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{POLIUMOSIDE,CHEMBL499145,94079-81-9,94079819,MEGxp0_000660,MEGxp0000660,MEGxp0-000660,"MEGxp0 000660",ACon1_000683,ACon1000683,ACon1-000683,"ACon1 000683",BDBM50241873,s1074,ZINC95540730,AKOS03052702
4,MCULE-8439700388,MCULE8439700388,NCGC00169461-01,NCGC0016946101,Q-100959,Q100959,T6S2384,Poliumoside}

> <pdid>
PD012064

> <targets>
{Aldose reductase,Aldose Reductase}

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

> <pubchem_cids>
{10373017}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.4133    1.7530    0.0000 C   0  0
    1.8032    3.1233    0.0000 C   0  0
    0.3114    2.9665    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.7996    1.4882    0.0000 C   0  0
   -6.4964   -0.7591    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
  9 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22  3  1  0
 22 16  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24686

> <plate>
PLATE 016

> <well>
D9

> <supplier_cmpd_name>
Phellopterin

> <ctcr_id>
12452

> <supplier_cmpd_id>
T3927

> <smiles>
COc1c2ccoc2c(OCC=C(C)C)c2oc(=O)ccc12

> <pd_targets>
{MAPT,ALD,CYP1A2,ABCB1,CYP1B1,CYP1A1}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,Transporter,"Cytochrome P450","Primary active transporter","Cytochrome P450 family 1","ATP-binding cassette","Cytochrome P450 family 1A","ABCB subfamily","Cytochrome 
P450 family 1B","Cytochrome P450 1A1","Cytochrome P450 1B1"}

> <pathway_chembl>
{Enzymes,Transporters,"Cytochrome P450","ATP-binding cassette transporter family","CYP1 family","ABCB subfamily"}

> <pathway_reactome>
{"Neuronal System",Metabolism,"Transmission across Chemical Synapses","Biological oxidations","Abacavir transport and metabolism","Neurotransmitter receptors and postsynaptic signal transmission","Pha
se I - Functionalization of compounds","Abacavir transmembrane transport","Activation of NMDA receptors and postsynaptic events","Cytochrome P450 - arranged by substrate type","Post NMDA receptor acti
vation events",Xenobiotics,"Endogenous sterols","Activation of AMPK downstream of NMDARs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Phellopterin,2543-94-4,2543944,"4-methoxy-9-(3-methylbut-2-enoxy)furo(3,2-g)chromen-7-one","4methoxy9(3methylbut2enoxy)furo(3,2g)chromen7one",MLS000574895,CHEBI:80887,SMR000156210,Phelloterin,"7H-Fur
o(3,2-g)(1)benzopyran-7-one, 4-methoxy-9-((3-methyl-2-butenyl)oxy)-","7HFuro(3,2g)(1)benzopyran7one, 4methoxy9((3methyl2butenyl)oxy)","NSC 152469",PHELLOPTERIN(P),cid_,cid,cid-,T3927}

> <pdid>
PD087401

> <targets>
{GABA}

> <classes>
{"Membrane transporter/Ion channel"}

> <pubchem_cids>
{98608}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 43 47  0  0  1  0            999 V2000
    6.4924   -3.7566    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 O   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.3022    5.2508    0.0000 O   0  0
   -2.6030    5.9994    0.0000 C   0  0  2  0  0  0
   -3.8995    5.2449    0.0000 O   0  0
   -5.2011    5.9904    0.0000 C   0  0  1  0  0  0
   -6.4976    5.2359    0.0000 C   0  0
   -5.2063    7.4904    0.0000 C   0  0  2  0  0  0
   -6.5079    8.2359    0.0000 O   0  0
   -3.9099    8.2449    0.0000 C   0  0  1  0  0  0
   -3.9182    9.7457    0.0000 O   0  0
   -5.2216   10.4898    0.0000 C   0  0  2  0  0  0
   -6.5155    9.7308    0.0000 O   0  0
   -7.8197   10.4718    0.0000 C   0  0  2  0  0  0
   -9.1127    9.7098    0.0000 C   0  0
   -9.1001    8.2098    0.0000 O   0  0
   -7.8300   11.9718    0.0000 C   0  0  1  0  0  0
   -9.1342   12.7128    0.0000 O   0  0
   -6.5362   12.7308    0.0000 C   0  0  2  0  0  0
   -6.5466   14.2307    0.0000 O   0  0
   -5.2320   11.9898    0.0000 C   0  0  1  0  0  0
   -3.9382   12.7488    0.0000 O   0  0
   -2.6083    7.4994    0.0000 C   0  0  1  0  0  0
   -1.3118    8.2539    0.0000 O   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 17 16  1  6
 17 18  1  0
 18 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  1
 25 24  1  6
 25 26  1  0
 26 27  1  0
 27 28  1  6
 28 29  1  0
 27 30  1  0
 30 31  1  1
 30 32  1  0
 32 33  1  6
 32 34  1  0
 34 25  1  0
 34 35  1  1
 23 36  1  0
 36 17  1  0
 36 37  1  1
 15 38  2  0
 38 10  1  0
 38 39  1  0
 11 40  1  0
 40 41  2  0
 40 42  1  0
 42  8  2  3
 42 43  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24687

> <plate>
PLATE 016

> <well>
D10

> <supplier_cmpd_name>
Rhodiosin

> <ctcr_id>
13411

> <supplier_cmpd_id>
T3852

> <smiles>
Oc1ccc(cc1)C=5Oc4c(c(O)cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]3O)c4O)C(=O)C=5O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Rhodiosin,86831-54-1,86831541,UNII-BFG0D2RH6Z,UNIIBFG0D2RH6Z,BFG0D2RH6Z,MFCD00238673,"Rhodiosin; Herbacetin-7-O-glucorhamnoside","Rhodiosin; Herbacetin7Oglucorhamnoside",HY-N2425,HYN2425,ZINC21254088
9,CS-0022638,CS0022638,831R541,Q27274642,"herbacetin 7-O-(3''-O--D-glucopyranosyl--L-rhamnopyranoside)","herbacetin 7O(3''ODglucopyranosylLrhamnopyranoside)",T3852}

> <pdid>
PD065002

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{76959646}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 84 93  0  0  1  0            999 V2000
   16.8928   -9.7451    0.0000 C   0  0
   15.5948   -8.9932    0.0000 C   0  0  1  0  0  0
   14.2947   -9.7413    0.0000 C   0  0  1  0  0  0
   12.9968   -8.9894    0.0000 C   0  0  2  0  0  0
   12.9989   -7.4894    0.0000 C   0  0  2  0  0  0
   14.2991   -6.7412    0.0000 C   0  0  1  0  0  0
   15.5970   -7.4932    0.0000 O   0  0
   14.2982   -5.2404    0.0000 O   0  0
   12.9985   -4.4899    0.0000 C   0  0  2  0  0  0
   12.9955   -2.9899    0.0000 C   0  0  2  0  0  0
   11.6949   -2.2425    0.0000 O   0  0
   10.3973   -2.9951    0.0000 C   0  0  2  0  0  0
   10.4004   -4.4951    0.0000 C   0  0  1  0  0  0
   11.7010   -5.2425    0.0000 C   0  0  1  0  0  0
   11.7030   -6.2425    0.0000 O   0  0
    9.1029   -5.2478    0.0000 O   0  0
    9.0976   -2.2447    0.0000 O   0  0
    9.0967   -0.7438    0.0000 C   0  0
    7.7969    0.0066    0.0000 C   0  0  2  0  0  0
    7.7939    1.5066    0.0000 C   0  0  2  0  0  0
    6.4933    2.2540    0.0000 C   0  0  1  0  0  0
    5.1958    1.5013    0.0000 C   0  0  2  0  0  0
    5.1988    0.0012    0.0000 C   0  0  1  0  0  0
    6.4994   -0.7460    0.0000 O   0  0
    3.8990   -0.7492    0.0000 O   0  0
    2.5988    0.0004    0.0000 C   0  0
    2.5983    1.5004    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 C   0  0  1  0  0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0  2  0  0  0
   -5.1962    1.5000    0.0000 C   0  0  2  0  0  0
   -6.4952    0.7500    0.0000 C   0  0
   -7.7942    1.5000    0.0000 C   0  0
   -7.7942    3.0000    0.0000 C   0  0  1  0  0  0
   -6.4952    3.7500    0.0000 C   0  0
   -5.1788    4.4691    0.0000 C   0  0
   -7.8115    4.4693    0.0000 C   0  0
   -9.0956    3.7477    0.0000 O   0  0
  -10.3942    2.9954    0.0000 C   0  0  1  0  0  0
  -11.6959    3.7409    0.0000 C   0  0  1  0  0  0
  -12.9924    2.9864    0.0000 C   0  0  2  0  0  0
  -12.9872    1.4864    0.0000 C   0  0  2  0  0  0
  -11.6855    0.7409    0.0000 C   0  0
  -10.3891    1.4954    0.0000 O   0  0
  -14.2836    0.7319    0.0000 O   0  0
  -14.2940    3.7319    0.0000 O   0  0
  -11.6981    5.2417    0.0000 O   0  0
  -10.3999    5.9948    0.0000 C   0  0  1  0  0  0
  -10.3999    7.4948    0.0000 C   0  0  1  0  0  0
   -9.1009    8.2449    0.0000 C   0  0  1  0  0  0
   -7.8018    7.4950    0.0000 C   0  0  2  0  0  0
   -7.8017    5.9950    0.0000 C   0  0  1  0  0  0
   -9.1007    5.2449    0.0000 O   0  0
   -6.5027    5.2450    0.0000 C   0  0
   -6.5028    8.2450    0.0000 O   0  0
   -9.1009    9.7449    0.0000 O   0  0
  -11.6989    8.2448    0.0000 O   0  0
   -5.1962    0.0000    0.0000 C   0  0
   -1.7321    2.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2990   -3.7500    0.0000 C   0  0
    2.5981   -3.0000    0.0000 C   0  0
    2.5981   -1.5000    0.0000 C   0  0
   -0.0173   -4.4691    0.0000 C   0  0
    2.6153   -4.4693    0.0000 C   0  0
   -1.2990    1.7500    0.0000 C   0  0
    3.8952    2.2487    0.0000 O   0  0
    6.4902    3.7540    0.0000 O   0  0
    9.0914    2.2593    0.0000 O   0  0
   14.2953   -2.2396    0.0000 C   0  0
   15.5947   -2.9888    0.0000 O   0  0
   12.1336   -6.9882    0.0000 O   0  0
   11.6966   -9.7375    0.0000 O   0  0
   14.2925  -11.2413    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  6
  9  8  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 14 15  1  6
 13 16  1  1
 12 17  1  6
 17 18  1  0
 19 18  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 23 25  1  1
 25 26  1  0
 26 27  2  0
 28 26  1  6
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  3
 33 34  1  0
 35 34  1  6
 35 36  1  0
 36 31  1  0
 36 37  1  0
 37 38  1  0
 39 38  1  6
 39 40  1  0
 40 35  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 39  1  0
 44 45  1  0
 44 46  1  0
 43 47  1  6
 48 47  1  6
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 48  1  0
 51 54  1  6
 50 55  1  6
 49 56  1  1
 57 56  1  1
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 57  1  0
 61 63  1  6
 60 64  1  1
 59 65  1  6
 58 66  1  6
 40 67  1  6
 36 68  1  6
 32 69  1  0
 69 28  1  0
 69 70  1  1
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 28  1  0
 71 74  1  0
 71 75  1  0
 31 76  1  1
 22 77  1  6
 21 78  1  1
 20 79  1  6
 10 80  1  6
 80 81  1  0
  5 82  1  1
  4 83  1  1
  3 84  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24688

> <plate>
PLATE 016

> <well>
D11

> <supplier_cmpd_name>
Hederasaponin B

> <ctcr_id>
13807

> <supplier_cmpd_id>
T3345

> <smiles>
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H](C8(C)C)O[C@H]9[C@@H]([C@
H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Hederasaponin B","Eleutheroside M","Hederacoside B",36284-77-2,36284772,CHEMBL506880,"Tauroside G2","Glycoside L-G2","Glycoside LG2","Akebasaponin PJ3","Kizutasaponin K12",SCHEMBL2996335,HY-N0306,HY
N0306,BDBM50259663,MFCD16036216,AKOS015894325,CS-0008804,CS0008804,Y0103,T3345}

> <pdid>
PD125780

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{21626480}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 41 46  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2991   -3.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8977   -3.7504    0.0000 C   0  0
   -5.1981   -3.0025    0.0000 C   0  0
   -6.4959   -3.7546    0.0000 C   0  0
   -7.7968   -3.0063    0.0000 C   0  0
   -9.0936   -3.7604    0.0000 C   0  0
   -9.0888   -5.2604    0.0000 O   0  0
  -10.3950   -3.0145    0.0000 C   0  0
  -10.3997   -1.5145    0.0000 C   0  0
  -11.7012   -0.7686    0.0000 O   0  0
   -9.1031   -0.7604    0.0000 C   0  0
   -7.8017   -1.5062    0.0000 C   0  0
   -6.5050   -0.7521    0.0000 O   0  0
   -6.5098    0.7479    0.0000 C   0  0
   -7.8112    1.4937    0.0000 C   0  0
   -9.1079    0.7396    0.0000 C   0  0
  -10.4093    1.4855    0.0000 O   0  0
   -5.2125    1.5024    0.0000 C   0  0
   -3.9098    0.7586    0.0000 C   0  0
   -2.6144    1.5148    0.0000 C   0  0
   -2.6215    3.0148    0.0000 C   0  0
   -1.3261    3.7710    0.0000 O   0  0
   -3.9241    3.7586    0.0000 C   0  0
   -5.2196    3.0024    0.0000 C   0  0
   -6.4935   -5.2546    0.0000 C   0  0
   -7.7905   -6.0097    0.0000 O   0  0
   -7.7860   -7.5097    0.0000 C   0  0
   -5.1933   -6.0025    0.0000 C   0  0
   -3.8955   -5.2505    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13  2  1  0
 13  7  2  0
  9 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 17  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 28 23  1  0
 28 29  2  0
 26 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 36 30  1  0
 16 37  2  0
 37 38  1  0
 38 39  1  0
 37 40  1  0
 40 41  2  0
 41 14  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24689

> <plate>
PLATE 016

> <well>
E2

> <supplier_cmpd_name>
Bilobetin

> <ctcr_id>
13808

> <supplier_cmpd_id>
T4S2128

> <smiles>
Oc1cc(O)cc2OC(=CC(=O)c12)c6cc(c5c(O)cc(O)c3c5OC(=CC3=O)c4ccc(O)cc4)c(OC)cc6

> <pd_targets>
{REP,APP,MMP9,BACE1}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Protease,"Metallo protease","Aspartic protease","Metallo protease MAM clan","Aspartic protease AA clan","Metallo protease M10A subfamily","Aspartic protease A1A subfamily"}

> <pathway_chembl>
{"Other protein targets",Enzymes,"Anti-infective targets","Peptidases and proteinases","Viral protein targets","MA: Metallo (M) Peptidases","AA: Aspartic (A) Peptidases","Coronavirus (CoV) proteins","
M10: Matrix metallopeptidase","A1: Pepsin"}

> <pathway_reactome>
{Disease,"Immune System","Developmental Biology","Metabolism of proteins","Infectious disease","Innate Immune System","Nervous system development","Amyloid fiber formation","SARS-CoV Infections","Toll
-like Receptor Cascades","Axon guidance","SARS-CoV-1 Infection","Toll Like Receptor 5 (TLR5) Cascade","EPH-Ephrin signaling","SARS-CoV-1 Genome Replication and Transcription","MyD88 cascade initiated 
on plasma membrane","EPH-ephrin mediated repulsion of cells","Replication of the SARS-CoV-1 genome","TAK1 activates NFkB by phosphorylation and activation of IKKs complex"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Bilobetin,521-32-4,521324,4'-Monomethylamentoflavone,4'Monomethylamentoflavone,"Biflavonoid-flavone base + 3O and flavone base + 2O + 1MeO","Biflavonoidflavone base + 3O and flavone base + 2O + 1MeO"
,SCHEMBL13485655,DTXSID70200095,HY-N2118,HYN2118,ZINC3979028,"3''',8-Biflavone, 4',5,5'',7,7''-pentahydroxy-4'''-methoxy-","3''',8Biflavone, 4',5,5'',7,7''pentahydroxy4'''methoxy",MFCD00597036,AKOS032
9483,T4S2128}

> <pdid>
PD125511

> <targets>
{PPAR±,PKA,PPAR}

> <classes>
{Metabolism,Cell Cycle/DNA Damage,Protein Tyrosine Kinase/RTK,Stem Cell/Wnt}

> <pubchem_cids>
{5315459}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 72 80  0  0  0  0            999 V2000
    7.3451   -7.7579    0.0000 C   0  0
    6.4790   -8.2579    0.0000 C   0  0
    6.4790   -9.7579    0.0000 C   0  0
    5.1800  -10.5079    0.0000 C   0  0
    3.8810   -9.7579    0.0000 C   0  0
    3.8809   -8.2579    0.0000 C   0  0
    5.1800   -7.5079    0.0000 O   0  0
    2.5826   -7.5048    0.0000 O   0  0
    2.5847   -6.0040    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    1.2935   -3.7495    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    5.1828   -6.0130    0.0000 O   0  0
    5.1954   -3.0153    0.0000 O   0  0
    6.4915   -3.7721    0.0000 C   0  0
    7.7958   -3.0312    0.0000 C   0  0
    9.0896   -3.7902    0.0000 C   0  0
    9.0792   -5.2901    0.0000 C   0  0
    7.7749   -6.0311    0.0000 C   0  0
    6.4811   -5.2721    0.0000 O   0  0
    7.7680   -7.0311    0.0000 C   0  0
   10.3730   -6.0492    0.0000 O   0  0
   10.3938   -3.0492    0.0000 O   0  0
    7.8062   -1.5312    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8972    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -6.6243    1.0594    0.0000 C   0  0
   -7.4983    2.2785    0.0000 C   0  0
   -6.6089    3.4864    0.0000 C   0  0
   -7.4811    4.7042    0.0000 C   0  0
   -8.9106    4.2498    0.0000 C   0  0
   -8.9202    2.7498    0.0000 O   0  0
  -10.1189    5.1357    0.0000 C   0  0
  -11.4930    4.5320    0.0000 C   0  0
  -12.7034    5.4194    0.0000 C   0  0
  -12.5397    6.9104    0.0000 C   0  0
  -14.0775    4.8157    0.0000 C   0  0
  -15.2878    5.7031    0.0000 O   0  0
  -16.6619    5.0995    0.0000 C   0  0
  -17.8729    5.9846    0.0000 C   0  0
  -19.2450    5.3785    0.0000 C   0  0
  -19.4062    3.8872    0.0000 C   0  0
  -18.1952    3.0020    0.0000 C   0  0
  -16.8231    3.6081    0.0000 O   0  0
  -18.3534    1.5095    0.0000 C   0  0
  -17.1412    0.6260    0.0000 O   0  0
  -20.7783    3.2811    0.0000 O   0  0
  -20.4560    6.2637    0.0000 O   0  0
  -17.7119    7.4760    0.0000 O   0  0
   -7.0082    6.1277    0.0000 C   0  0
   -5.3400    4.4931    0.0000 C   0  0
   -1.2991    2.2500    0.0000 C   0  0
   -0.0156   -5.9927    0.0000 C   0  0
   -1.3109   -5.2364    0.0000 O   0  0
    2.5820  -10.5079    0.0000 O   0  0
    5.1800  -12.0079    0.0000 O   0  0
    7.7781  -10.5079    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 21 23  1  0
 20 24  1  0
 19 25  1  0
 18 26  1  0
 12 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 32  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  3
 40 31  1  0
 40 41  1  0
 41 28  1  0
 36 42  1  0
 42 43  1  0
 43 44  1  0
 44 35  1  0
 44 45  1  0
 45 46  2  3
 46 47  1  0
 47 43  1  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 54  1  0
 58 60  1  0
 60 61  1  0
 57 62  1  0
 56 63  1  0
 55 64  1  0
 45 65  1  0
 35 66  1  0
 31 67  1  0
 10 68  1  0
 68 69  1  0
  5 70  1  0
  4 71  1  0
  3 72  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24690

> <plate>
PLATE 016

> <well>
E3

> <supplier_cmpd_name>
Pseudoprotodioscin

> <ctcr_id>
13809

> <supplier_cmpd_id>
T5S0246

> <smiles>
CC1C(C(C(C(O1)OC2C(OC(C(C2O)OC3C(C(C(C(O3)C)O)O)O)OC4CCC5(C6CCC7(C(C6CC=C5C4)CC8C7C(=C(O8)CCC(C)COC9C(C(C(C(O9)CO)O)O)O)C)C)C)CO)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Pseudoprotodioscin,102115-79-7,102115797,Protogracellin;Pseudo-protodioscin,Protogracellin;Pseudoprotodioscin,BCP12667,T5S0246}

> <pdid>
PD087470

> <targets>
{Others,Fatty Acid Synthase (FASN),MicroRNA}

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

> <pubchem_cids>
{73817989}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 14 15  0  0  0  0            999 V2000
    6.5929    4.6844    0.0000 C   0  0
    5.1253    4.3743    0.0000 O   0  0
    4.6588    2.9478    0.0000 C   0  0
    5.6608    1.8315    0.0000 O   0  0
    3.1904    2.6376    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10  6  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14  9  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24691

> <plate>
PLATE 016

> <well>
E4

> <supplier_cmpd_name>
Methyl indole-3-acetate

> <ctcr_id>
13810

> <supplier_cmpd_id>
T4714

> <smiles>
COC(=O)CC1=CNC2=C1C=CC=C2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ETHYL INDOLE3ACETAT",1912-33-0,1912330,"methyl 2-(1H-indol-3-yl)acetate","methyl 2(1Hindol3yl)acetate","Methyl indole-3-acetate","Methyl indole3acetate","Methyl 3-indolylacetate","Methyl 3indolylace
tate","Indole-3-methyl acetate","Indole3methyl acetate","IAA methyl ester","Methyl 1H-indol-3-ylacetate","Methyl 1Hindol3ylacetate","Methyl indol-3-ylacetate","Methyl indol3ylacetate","1H-INDOLE-3-ACE
TIC ACID","1HINDOLE3ACETIC ACID",METHY,T4714}

> <pdid>
PD124010

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{74706}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 15 15  0  0  1  0            999 V2000
    2.5909   -6.0056    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1887   -6.0105    0.0000 O   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2925   -3.7494    0.0000 C   0  0
    1.2873   -5.2494    0.0000 O   0  0
   -0.0041   -2.9953    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12  7  1  0
  5 13  1  0
 13 14  1  0
 13 15  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24692

> <plate>
PLATE 016

> <well>
E5

> <supplier_cmpd_name>
N-Acetyl-L-phenylalanine

> <ctcr_id>
13811

> <supplier_cmpd_id>
T4781

> <smiles>
CC(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O

> <pd_targets>
{AMPC}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{DRD2}

> <broad_moa>
{"dopamine receptor agonist"}

> <synonyms>
{ACETYLLPHENYLALANIN,N-Acetyl-L-phenylalanine,NAcetylLphenylalanine,2018-61-3,2018613,Ac-Phe-OH,AcPheOH,Acetyl-L-phenylalanine,AcetylLphenylalanine,N-Acetylphenylalanine,NAcetylphenylalanine,"(S)-2-Ac
etamido-3-phenylpropanoic acid","(S)2Acetamido3phenylpropanoic acid","L-Phenylalanine, N-acetyl-","LPhenylalanine, Nacetyl",L-N-Acetylphenylalanine,LNAcetylphenylalanine,acetylphenylalanine,"Phenylala
nine, N-acetyl-","Phenylalanine, Nacetyl",T4781}

> <pdid>
PD000193

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{74839}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 36 38  0  0  1  0            999 V2000
    6.3978    0.1642    0.0000 Na  0  3
   -0.2823   -5.5001    0.0000 C   0  0
   -0.7300   -4.0685    0.0000 C   0  0  2  0  0  0
   -2.1946   -3.7406    0.0000 C   0  0
   -3.2115   -4.8444    0.0000 C   0  0
   -4.6761   -4.5166    0.0000 C   0  0
   -5.1237   -3.0850    0.0000 O   0  0
   -5.6930   -5.6204    0.0000 N   0  0
   -7.1576   -5.2926    0.0000 C   0  0
   -8.1745   -6.3964    0.0000 C   0  0
   -9.6390   -6.0685    0.0000 S   0  0
  -10.0867   -4.6369    0.0000 O   0  5
  -10.6554   -7.1717    0.0000 O   0  0
  -11.1027   -5.7402    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0  2  0  0  0
    3.8971    0.7500    0.0000 O   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0  2  0  0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0  2  0  0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 11 14  2  0
  3 15  1  0
 15 16  1  6
 16 17  1  0
 18 17  1  6
 19 18  1  1
 19 20  1  0
 20 21  1  1
 20 22  1  0
 23 22  1  1
 23 24  1  0
 24 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 23  1  0
 29 30  1  6
 29 31  1  0
 31 19  1  0
 31 32  1  6
 32 33  1  0
 33 34  1  1
 33 35  1  0
 35 15  1  0
 35 18  1  0
 35 36  1  6
M  CHG  2   1   1  12  -1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24693

> <plate>
PLATE 016

> <well>
E6

> <supplier_cmpd_name>
Sodium taurocholate hydrate

> <ctcr_id>
11008

> <supplier_cmpd_id>
TWA2417

> <smiles>
[Na+].C[C@H](CCC(=O)NCCS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"sodium taurocholate","Taurocholate sodium",145-42-6,145426,"Monosodium taurocholate","Taurocholate sodium salt",UNII-M6N3TH81NO,UNIIM6N3TH81NO,"Monosodium N-choloyltaurinate","Monosodium Ncholoyltau
rinate","Taurocholic acid sodium salt",M6N3TH81NO,"145-42-6 (Sodium)","145426 (Sodium)",CHEBI:36276,Sodi,T1138,TWA2417,"Taurocholic acid sodium salt hydrate","Sodium taurocholate hydrate"}

> <pdid>
PD017989

> <targets>
{Gastrotropin,"Bile salt-activated lipase"}

> <classes>
{"Membrane transporter/Ion channel",Others}

> <pubchem_cids>
{23666345}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  6  5  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.1992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24694

> <plate>
PLATE 016

> <well>
E7

> <supplier_cmpd_name>
DL-Glyceraldehyde

> <ctcr_id>
12810

> <supplier_cmpd_id>
T4918

> <smiles>
OCC(O)C=O

> <pd_targets>
{AKR1B1}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"1.-.-.- Oxidoreductases"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of steroids","Metabolism of steroid hormones","Pregnenolone biosynthesis"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{LGLYCERALDEHYD,DL-Glyceraldehyde,DLGlyceraldehyde,glyceraldehyde,"2,3-Dihydroxypropanal","2,3Dihydroxypropanal","Glyceric aldehyde",Glycerose,56-82-6,56826,Glycerinaldehyde,"Propanal, 2,3-dihydroxy-"
,"Propanal, 2,3dihydroxy",Glycerinformal,"2,3-Dihydroxypropionaldehyde","2,3Dihydroxypropionaldehyde",DL-GLYC,DLGLYC,367-47-5,367475,Aldotriose,alpha,beta-dihydroxypro,betadihydroxypro,T4918}

> <pdid>
PD007886

> <targets>
{"Aldose reductase"}

> <classes>
{Endocrinology/Hormones,Enzyme}

> <pubchem_cids>
{751}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 16 15  0  0  1  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 N   0  3
    1.3000    2.2500    0.0000 C   0  0
    0.0011    1.5002    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 O   0  0
    6.5000    0.7500    0.0000 P   0  0
    6.5000    2.2500    0.0000 O   0  0
    5.2010    1.5002    0.0000 O   0  5
    7.7999    0.0000    0.0000 O   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0  1  0  0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9992    0.0004    0.0000 O   0  0
   10.3999   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  1
M  CHG  2   2   1  10  -1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24695

> <plate>
PLATE 016

> <well>
E8

> <supplier_cmpd_name>
Glycerophosphocholine

> <ctcr_id>
11361

> <supplier_cmpd_id>
T4439

> <smiles>
C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](CO)O

> <pd_targets>
{AMPC}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Choline Alfoscerate",SN-glycero-3-phosphocholine,SNglycero3phosphocholine,28319-77-9,28319779,"Choline glycerophosphate",Glycerophosphocholine,Glycerophosphorylcholine,"Choline Alphoscerate",L-alpha
-Glycerophosphorylcholine,LalphaGlycerophosphorylcholine,L-alpha-Glycerophosphocholine,LalphaGlycerophosphocholine,"Cholini gly",T4439}

> <pdid>
PD012340

> <targets>
{AChE,Endogenous Metabolite}

> <classes>
{Neuroscience,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{657272}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 69 76  0  0  1  0            999 V2000
    2.4885    1.5197    0.0000 O   0  0
    2.5625    0.0216    0.0000 C   0  0
    3.8979   -0.6634    0.0000 O   0  0
    5.1586    0.1494    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2623   -2.2495    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0  2  0  0  0
   -5.1962    0.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0  1  0  0  0
   -5.1961   -1.5000    0.0000 C   0  0  2  0  0  0
   -6.4952   -2.2500    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -7.7942   -1.5000    0.0000 C   0  0
   -7.7942   -3.0000    0.0000 C   0  0  1  0  0  0
   -9.0933   -3.7501    0.0000 C   0  0  2  0  0  0
  -10.3735   -4.5317    0.0000 C   0  0
   -9.0568   -2.2701    0.0000 C   0  0
  -10.3170   -1.4565    0.0000 O   0  0
   -9.0932   -5.2501    0.0000 C   0  0  1  0  0  0
  -10.3945   -5.9978    0.0000 O   0  0
  -11.6932   -5.2456    0.0000 C   0  0  2  0  0  0
  -11.6881   -3.7455    0.0000 O   0  0
  -12.9846   -2.9910    0.0000 C   0  0
  -14.2862   -3.7365    0.0000 C   0  0  1  0  0  0
  -15.5818   -2.9790    0.0000 O   0  0
  -15.5745   -1.4782    0.0000 C   0  0  2  0  0  0
  -14.2703   -0.7371    0.0000 O   0  0
  -14.2599    0.7629    0.0000 C   0  0  2  0  0  0
  -12.9535    1.5016    0.0000 C   0  0
  -11.6608    0.7409    0.0000 O   0  0
  -15.5538    1.5218    0.0000 C   0  0  1  0  0  0
  -15.5434    3.0218    0.0000 O   0  0
  -16.8579    0.7808    0.0000 C   0  0  2  0  0  0
  -18.1518    1.5398    0.0000 O   0  0
  -16.8683   -0.7191    0.0000 C   0  0  1  0  0  0
  -18.1725   -1.4601    0.0000 O   0  0
  -14.2914   -5.2365    0.0000 C   0  0  2  0  0  0
  -15.5930   -5.9821    0.0000 O   0  0
  -12.9949   -5.9910    0.0000 C   0  0  1  0  0  0
  -13.0001   -7.4910    0.0000 O   0  0
   -7.7942   -6.0000    0.0000 C   0  0  1  0  0  0
   -7.7942   -7.5000    0.0000 O   0  0
   -6.4952   -5.2500    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 C   0  0  2  0  0  0
   -5.1961   -4.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988   -0.0004    0.0000 C   0  0
   -2.5983   -1.5004    0.0000 O   0  0
   -3.8990    0.7492    0.0000 O   0  0
   -3.9009    2.2500    0.0000 C   0  0  2  0  0  0
   -2.6013    2.9991    0.0000 O   0  0
   -2.6002    4.4991    0.0000 C   0  0  2  0  0  0
   -1.2983    5.2458    0.0000 C   0  0
   -0.0009    4.4930    0.0000 O   0  0
   -3.8986    5.2501    0.0000 C   0  0  1  0  0  0
   -3.8975    6.7501    0.0000 O   0  0
   -5.1982    4.5011    0.0000 C   0  0  2  0  0  0
   -6.4967    5.2520    0.0000 O   0  0
   -5.1994    3.0011    0.0000 C   0  0  1  0  0  0
   -6.4990    2.2521    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  2  3
 15 16  1  0
 17 16  1  6
 17 18  1  0
 18 12  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 22 21  1  6
 22 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  0
 23 27  1  0
 27 28  1  6
 29 28  1  1
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  6
 34 33  1  1
 34 35  1  0
 35 36  1  0
 36 37  1  1
 37 38  1  0
 36 39  1  0
 39 40  1  6
 39 41  1  0
 41 42  1  1
 41 43  1  0
 43 34  1  0
 43 44  1  6
 32 45  1  0
 45 46  1  1
 45 47  1  0
 47 29  1  0
 47 48  1  6
 27 49  1  0
 49 50  1  6
 49 51  1  0
 51 52  1  0
 52 22  1  0
 52 17  1  0
 52 53  1  6
 14 54  1  0
 54  9  1  0
 54 55  1  1
 55  5  1  0
  9 56  1  6
 56 57  2  0
 56 58  1  0
 59 58  1  1
 59 60  1  0
 60 61  1  0
 61 62  1  1
 62 63  1  0
 61 64  1  0
 64 65  1  6
 64 66  1  0
 66 67  1  1
 66 68  1  0
 68 59  1  0
 68 69  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24696

> <plate>
PLATE 016

> <well>
E9

> <supplier_cmpd_name>
Esculentoside H

> <ctcr_id>
12428

> <supplier_cmpd_id>
T3S1641

> <smiles>
O=C(OC)[C@@]6(C)CC[C@@]7(CC[C@]5(C)C(=CC[C@H]4[C@@]5(C)CC[C@H]3[C@](C)(CO)[C@@H](O[C@@H]2OC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H]2O)[C@@H](O)C[C@@]34C)[C@@H]7C6)C(=O)O[C@@H]8O
[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Esculentoside H",66656-92-6,66656926,HY-N2205,HYN2205,AKOS037515095,ZINC253667724,CS-0019511,CS0019511,T3S1641}

> <pdid>
PD087631

> <targets>
{TNF-¦Á}

> <classes>
{Apoptosis}

> <pubchem_cids>
{101920412}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  7  6  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 P   0  0
    3.9000    2.2500    0.0000 O   0  0
    5.1989    1.5002    0.0000 O   0  0
    5.1992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24697

> <plate>
PLATE 016

> <well>
E10

> <supplier_cmpd_name>
2-Aminoethylphosphonic acid

> <ctcr_id>
13155

> <supplier_cmpd_id>
T4703

> <smiles>
NCCP(O)(O)=O

> <pd_targets>
{ALDH1A1}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Ethanol oxidation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"AMINOETHYLPHOSPHONIC ACI","(2-Aminoethyl)phosphonic acid","(2Aminoethyl)phosphonic acid",2041-14-7,2041147,"2-aminoethylphosphonic acid","2aminoethylphosphonic acid",Ciliatine,Phosphonoethylamine,"A
MINOETHYLPHOSPHONIC ACID",(2-aminoethyl)phosphonate,(2aminoethyl)phosphonate,"2-Aminoethanephosphonic acid","2Aminoethanephosphonic acid","(2-Aminoethane)phosphonic acid","(2Aminoethane)phosphonic aci
d",2-Ami,2Ami,T4703,"2-Aminoethylphosphonic acid"}

> <pdid>
PD098925

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{339}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 15 13  0  0  1  0            999 V2000
   11.5999    0.3750    0.0000 K   0  3
    5.2000   -1.5000    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0  1  0  0  0
    3.9000    0.7500    0.0000 C   0  0  2  0  0  0
    3.9000    2.2500    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0  2  0  0  0
    2.6000   -1.5000    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 O   0  5
    0.0007    0.0004    0.0000 O   0  0
    6.5000    0.7500    0.0000 C   0  0  1  0  0  0
    6.5000    2.2500    0.0000 O   0  0
    7.7999    0.0000    0.0000 C   0  0
    7.7999   -1.5000    0.0000 O   0  0
    9.0992    0.7496    0.0000 O   0  0
  3  2  1  1
  3  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  0
  8 10  2  0
  3 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  0
 13 15  2  0
M  CHG  2   1   1   9  -1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24698

> <plate>
PLATE 016

> <well>
E11

> <supplier_cmpd_name>
D-Saccharic acid potassium salt

> <ctcr_id>
13304

> <supplier_cmpd_id>
T4916

> <smiles>
[K+].O[C@@H]([C@H](O)[C@H](O)C([O-])=O)[C@@H](O)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Potassium hydrogen saccharate","Potassium (2S,3S,4S,5R)-5-carboxy-2,3,4,5-tetrahydroxypentanoate","Potassium (2S,3S,4S,5R)5carboxy2,3,4,5tetrahydroxypentanoate","D-Glucaric acid (potassium)","DGluca
ric acid (potassium)",576-42-1,576421,AKOS025310587,"D-Glucaric acid hydrogen 1-potassium salt","DGlucaric acid hydrogen 1potassium salt",HY-128749,HY128749,CS-0102547,CS0102547,T4916,"D-Saccharic aci
d potassium salt"}

> <pdid>
PD098656

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{86593939}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  7  7  0  0  0  0            999 V2000
   -0.7665   -1.9329    0.0000 N   0  0
   -0.7500   -0.4330    0.0000 C   0  0
    0.7500   -0.4330    0.0000 C   0  0
    0.0000    0.8660    0.0000 C   0  0
   -2.0662    0.3081    0.0000 C   0  0
   -3.3653   -0.4419    0.0000 O   0  0
   -2.0668    1.8081    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  2  1  0
  2  5  1  0
  5  6  1  0
  5  7  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24699

> <plate>
PLATE 016

> <well>
F2

> <supplier_cmpd_name>
1-Aminocyclopropanecarboxylic acid

> <ctcr_id>
5460

> <supplier_cmpd_id>
T4752

> <smiles>
NC1(CC1)C(O)=O

> <pd_targets>
{BLM,PMP22,KDM4E,LMNA,GRIN1,GRIN2A,GRIN2B,GRIN2C,GRIN2D,GRIN3A,GRIN3B,TSHR,FFP,CHRM1}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Epigenetic regulator","Other nuclear protein","Ion channel","Membrane receptor",Eraser,"Ligand-gated ion channel","Family A G protein-coupled receptor",Transferase,"Lys
ine demethylase","Ionotropic glutamate receptor","Peptide receptor (family A GPCR)","Small molecule receptor (family A GPCR)","Jumonji domain-containing","NMDA receptor","Glycohormone receptor","Monoa
mine receptor","Acetylcholine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","G protein-coupled receptors","1.14.11.- Histone demethylases","Glycoprotein hormone receptors","Acetylcholine receptors (muscarinic)"}

> <pathway_reactome>
{"DNA Repair","Developmental Biology","Cell Cycle",Disease,"Signal Transduction","DNA Double-Strand Break Repair","Nervous system development",Mitotic,"Infectious disease","Signaling by GPCR","Homolog
y Directed Repair","EGR2 and SOX10-mediated initiation of Schwann cell myelination","M Phase","Leishmania infection","GPCR ligand binding","HDR through Homologous Recombination (HRR) or Single Strand 
Annealing (SSA)","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","HDR through Homologous Recombination (HRR)","Mitotic Anaphase","Anti
-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors","Homologous DNA Pairing and Strand Exchange","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-
inflammatory cytokines production","Muscarinic acetylcholine receptors","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"glutamate receptor antagonist"}

> <synonyms>
{"1-Aminocyclopropanecarboxylic acid","1Aminocyclopropanecarboxylic acid","1-Aminocyclopropane-1-carboxylic acid","1Aminocyclopropane1carboxylic acid",22059-21-8,22059218,"Cyclopropanecarboxylic acid,
 1-amino-","Cyclopropanecarboxylic acid, 1amino","1-Amino-1-cyclopropanecarboxylic acid","1Amino1cyclopropanecarboxylic acid","alpha-Aminocyclopropanecarboxylic acid","alphaAminocyclopropanecarboxylic
 acid",MFCD00009944,alpha-Aminocyclopropa,alphaAminocyclopropa,T4752,1502130,"AMINOCYCLOPROPANECARBOXYLIC ACID"}

> <pdid>
PD001372

> <targets>
{}

> <classes>
{"NMDA partial agonist (gly)"}

> <pubchem_cids>
{535,6971063}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  8  8  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  2  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24700

> <plate>
PLATE 016

> <well>
F3

> <supplier_cmpd_name>
Glycolaldehyde dimer

> <ctcr_id>
13812

> <supplier_cmpd_id>
T4748

> <smiles>
OC1COC(O)CO1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"1,4-Dioxane-2,5-diol","1,4Dioxane2,5diol",23147-58-2,23147582,"Glycolaldehyde dimer","2,5-Dihydroxy-1,4-dioxane","2,5Dihydroxy1,4dioxane","Hydroxyacetaldehyde dimer","Glycerol aldehyde dimer",14-Dio
xane-25-diol,14Dioxane25diol,MFCD00012133,"Glycolaldehyde dimer,mixture of stereoisomers",Glycoaldehyd,T4748}

> <pdid>
PD054453

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{186078}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 14 14  0  0  1  0            999 V2000
    1.2948   -3.7516    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    3.8912   -5.2570    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
 11  4  1  0
  2 12  1  0
 12 13  1  0
 12 14  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24701

> <plate>
PLATE 016

> <well>
F4

> <supplier_cmpd_name>
Danshensu

> <ctcr_id>
2347

> <supplier_cmpd_id>
T3227

> <smiles>
N[C@@H](Cc1ccc(O)c(O)c1)C(O)=O

> <pd_targets>
{ALOX15,RECQL,KDM4E,CHRM1,TDP1,HSD17B10,USP2,PYK,HIF1A,FFP,EGFR,FYN,SLC7A5,LCK,DRD3,GPR143,DRD5,DRD2,DRD4,ALD,MAPK1,ALDH1A1,KMT2A,MEN1,MAPT,APEX1,HPGD,BLM,CASP7,HTT,THRB,POLB}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Membrane receptor","Transcription factor",Transporter,"Unclassified protein","Other cytosolic protein",Oxidoreductase,Eraser,"Family A G protein-coupled receptor",Hydro
lase,Protease,Transferase,Kinase,"Electrochemical transporter",Reader,"Lysine demethylase","Small molecule receptor (family A GPCR)","Cysteine protease","Protein Kinase","SLC superfamily of solute car
riers",Bromodomain,"Jumonji domain-containing","Monoamine receptor","Cysteine protease CA clan","TK protein kinase group","SLC03 and SLC07 families of heteromeric amino acid transporters (HATs)","CMGC
 protein kinase group","Cysteine protease CD clan","Acetylcholine receptor","Cysteine protease C19 family","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Src family","SLC07 Cationic am
ino acid transporter/glycoprotein-associated family","Dopamine receptor","CMGC protein kinase MAPK family","Cysteine protease C14 family","Tyrosine protein kinase SrcA","CMGC protein kinase ERK1","Nuc
lear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group A","Nuclear hormone receptor subfamily 1 group A member 2"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Eicosanoid turnover","Chromatin modifying enzymes","G protein-coupled receptors","Peptidases and proteinases","Catalytic receptors","SLC superfamily of solute carriers
","Kinases (EC 2.7.x.x)",Lipoxygenases,"1.14.11.- Histone demethylases","Acetylcholine receptors (muscarinic)","CA: Cysteine (C) Peptidases","Receptor kinases","SLC3 and SLC7 families of heteromeric a
mino acid transporters (HATs)","Dopamine receptors","Orphan and other 7TM receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Prostaglandin synthases","CD: Cysteine (C) Peptidases","C19: Ubiqu
itin-specific protease","TK: Tyrosine kinase","SLC7 family","Other 7TM proteins","Mitogen-activated protein kinases (MAP kinases)","C14: Caspase","Receptor tyrosine kinases (RTKs)","Non-receptor tyros
ine kinases (nRTKs)","ERK subfamily","Type I RTKs: ErbB (epidermal growth factor) receptor family","Src family","Nuclear hormone receptors","1A. Thyroid hormone receptors"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","DNA Repair","Gene expression (Transcription)","Cellular responses to external stimuli",Disease,"Transport of small molecules","Immune System","Neuronal System","Prog
rammed Cell Death","Metabolism of lipids","Signaling by GPCR","DNA Double-Strand Break Repair","Metabolism of amino acids and derivatives","RNA Polymerase II Transcription","Cellular responses to stre
ss","Infectious disease","SLC-mediated transmembrane transport","Innate Immune System","Biological oxidations","Transmission across Chemical Synapses","Base Excision Repair",Apoptosis,"Biosynthesis of
 specialized proresolving mediators (SPMs)","GPCR ligand binding","Nonhomologous End-Joining (NHEJ)","Branched-chain amino acid catabolism","Generic Transcription Pathway","Cellular response to hypoxi
a","GPCR downstream signalling","HIV Infection","Transport of inorganic cations/anions and amino acids/oligopeptides","Leishmania infection","Toll-like Receptor Cascades","Phase I - Functionalization 
of compounds","Neurotransmitter receptors and postsynaptic signal transmission","Resolution of Abasic Sites (AP sites)","Homology Directed Repair","Intrinsic Pathway for Apoptosis","Biosynthesis of DP
A-derived SPMs","Class A/1 (Rhodopsin-like receptors)","Transcriptional Regulation by TP53","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","G alpha (q) signalling events","
Host Interactions of HIV factors","Amino acid transport across the plasma membrane","Leishmania parasite growth and survival","Toll Like Receptor 5 (TLR5) Cascade","Ethanol oxidation","Activation of N
MDA receptors and postsynaptic events","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Biosynthesis of DHA-derived SPMs","HDR through Homologous Recombination (HRR) or 
Single Strand Annealing (SSA)","Apoptotic factor-mediated response","Biosynthesis of DPAn-3 SPMs","Amine ligand-binding receptors","Regulation of TP53 Activity","Gastrin-CREB signalling pathway via PK
C and MAPK","The role of Nef in HIV-1 replication and disease pathogenesis","Anti-inflammatory response favouring Leishmania parasite infection","MyD88 cascade initiated on plasma membrane","Post NMDA
 receptor activation events","PCNA-Dependent Long Patch Base Excision Repair","Biosynthesis of D-series resolvins","HDR through Homologous Recombination (HRR)","Cytochrome c-mediated apoptotic respons
e","Biosynthesis of DPAn-3-derived protectins and resolvins","Muscarinic acetylcholine receptors","Regulation of TP53 Expression and Degradation","EGFR Transactivation by Gastrin","Nef and signal tran
sduction","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Dopamine receptors","ADORA2B mediated anti-inflammatory cytokines production","MAP kinase ac
tivation","Activation of AMPK downstream of NMDARs","Homologous DNA Pairing and Strand Exchange","Activation of caspases through apoptosome-mediated cleavage","Regulation of TP53 Degradation","Nef Med
iated CD4 Down-regulation","MAPK targets/ Nuclear events mediated by MAP kinases","Presynaptic phase of homologous DNA pairing and strand exchange","ERK/MAPK targets","ERKs are inactivated","Metabolis
m of proteins","Post-translational protein modification",SUMOylation,"Transcriptional Regulation by MECP2","SUMO E3 ligases SUMOylate target proteins","Regulation of MECP2 expression and activity","SU
MOylation of intracellular receptors"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"(2S)-2-ammonio-3-(3,4-dihydroxyphenyl)propanoate","(2S)2ammonio3(3,4dihydroxyphenyl)propanoate","L-dopa zwitterion","Ldopa zwitterion",L-dihydroxy-phenylalanine,Ldihydroxyphenylalanine,"(2S)-2-azani
umyl-3-(3,4-dihydroxyphenyl)propanoate","(2S)2azaniumyl3(3,4dihydroxyphenyl)propanoate",CHEBI:57504,A832543,"(2S)-2-azaniumyl-3-(3,4-bis(oxidanyl)phenyl)propanoate","(2S)2azaniumyl3(3,4bis(oxidanyl)ph
enyl)propanoate",levodopa,L-dopa,Ldopa,59-,59,T3227,T0848,2300205,Prestw-17,Danshensu,Levodopa,LEVODOPA}

> <pdid>
PD000068

> <targets>
{}

> <classes>
{antiparkinsonian}

> <pubchem_cids>
{6971033,6047}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 13 14  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12  5  1  0
 12 13  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24702

> <plate>
PLATE 016

> <well>
F5

> <supplier_cmpd_name>
4,7-DIHYDROXYCOUMARIN

> <ctcr_id>
13813

> <supplier_cmpd_id>
T4137

> <smiles>
Oc1ccc2c(c1)oc(=O)cc2O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"4,7Dihydroxycoumarin",1983-81-9,1983819,"4,7-Dihydroxy-2H-chromen-2-one","4,7Dihydroxy2Hchromen2one","4,7-Dihydroxy-coumarin","2H-1-BENZOPYRAN-2-ONE, 4,7-DIHYDROXY-","2H1BENZOPYRAN2ONE, 4,7DIHYDROXY
","4,7-Dihydroxy-2H-1-benzopyran-2-one","4,7Dihydroxy2H1benzopyran2one",NSC136214,CHEMBL32810,"4,7-Dihydroxychromen-4-one;NSC 136214","4,7Dihydroxychromen4one;NSC 136214",Coumarin,4,7-dihydr,7dihydr,T
4137,"4,7-DIHYDROXYCOUMARIN"}

> <pdid>

> <targets>
{others}

> <classes>
{Others}

> <pubchem_cids>
{54679630}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 23 22  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   20.7998    0.0000    0.0000 C   0  0
   22.0998    0.7500    0.0000 C   0  0
   23.3998    0.0000    0.0000 C   0  0
   24.6998    0.7500    0.0000 C   0  0
   25.9998    0.0000    0.0000 C   0  0
   27.2998    0.7500    0.0000 C   0  0
   28.5991    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24703

> <plate>
PLATE 016

> <well>
F6

> <supplier_cmpd_name>
Miraculan

> <ctcr_id>
1405

> <supplier_cmpd_id>
T3764

> <smiles>
CCCCCCCCCCCCCCCCCCCCCCO

> <pd_targets>
{GB,GC,GD,GE,GG,GH,GI,GJ,GK,GL,GM,GN,LMNA,KMT2A,MEN1,FTL,ALDH1A1,HSD17B10,GJB4,GJE1,GJB7,GJD4,GJB2,GJA1,GJC1,GJB6,GJC3,GJA3,GJC2,GJA8,GJA9,GJA10,GJB3,GJB5,GJD3,GJB1,GJD2,GJA4,GJA5}

> <pathway_gtopdb>
{"Surface antigen","Other nuclear protein","Epigenetic regulator",Reader,Bromodomain,"Unclassified protein",Enzyme,Oxidoreductase}

> <pathway_chembl>
{"Ion channels","Other ion channels","Connexins and Pannexins"}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation","Vesicle-mediated transport","M
embrane Trafficking","trans-Golgi Network Vesicle Budding","Golgi Associated Vesicle Biogenesis",Metabolism,"Biological oxidations","Metabolism of amino acids and derivatives","Phase I - Functionaliza
tion of compounds","Branched-chain amino acid catabolism","Gap junction trafficking and regulation","Ethanol oxidation","Gap junction trafficking","Gap junction assembly","Oligomerization of connexins
 into connexons","Transport of connexons to the plasma membrane","Microtubule-dependent trafficking of connexons from Golgi to the plasma membrane"}

> <broad_targets>
{GJA1,GJA10,GJA3,GJA4,GJA5,GJA8,GJA9,GJB1,GJB2,GJB3,GJB4,GJB5,GJB6,GJB7,GJC1,GJC2,GJC3,GJD2,GJD3,GJD4,GJE1}

> <broad_moa>
{}

> <synonyms>
{1-DOCOSANOL,1DOCOSANOL,Docosanol,docosan-1-ol,docosan1ol,"Behenyl alcohol",661-19-8,661198,"Behenic alcohol",Abreva,n-Docosanol,nDocosanol,"Docosyl alcohol",Tadenan,Lidavol,"Lanette 22",Lidakol,"Sten
ol 1822","Stenol 1822A","Docosanol (USAN)","Nacol 22-97","Nacol 2297","IK 2","NAA 422","NSC 8407",3,T0884,T3761,T3252,T3764,1505729,1-Octacosanol,Triacontanol,Miraculan,DOCOSANOL}

> <pdid>
PD000308

> <targets>
{}

> <classes>
{antiviral}

> <pubchem_cids>
{12620}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 40 39  0  0  0  0            999 V2000
   19.4998    2.2500    0.0000 O   0  0
   19.4998    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 C   0  0
   20.7998    0.0000    0.0000 O   0  0
   22.0998    0.7500    0.0000 C   0  0
   23.3998    0.0000    0.0000 C   0  0
   23.3998   -1.5000    0.0000 O   0  0
   24.6998    0.7500    0.0000 C   0  0
   25.9998    0.0000    0.0000 O   0  0
   27.2998    0.7500    0.0000 C   0  0
   27.2998    2.2500    0.0000 O   0  0
   28.5998    0.0000    0.0000 C   0  0
   29.8998    0.7500    0.0000 C   0  0
   31.1998    0.0000    0.0000 C   0  0
   32.4998    0.7500    0.0000 C   0  0
   33.7997    0.0000    0.0000 C   0  0
   35.0997    0.7500    0.0000 C   0  0
   36.3997    0.0000    0.0000 C   0  0
   37.6997    0.7500    0.0000 C   0  0
   38.9997    0.0000    0.0000 C   0  0
   40.2997    0.7500    0.0000 C   0  0
   41.5997    0.0000    0.0000 C   0  0
   42.8997    0.7500    0.0000 C   0  0
   44.1997    0.0000    0.0000 C   0  0
   45.4997    0.7500    0.0000 C   0  0
   46.7989    0.0004    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  2 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24704

> <plate>
PLATE 016

> <well>
F7

> <supplier_cmpd_name>
Dipalmitin

> <ctcr_id>
13814

> <supplier_cmpd_id>
T7047

> <smiles>
O=C(CCCCCCCCCCCCCCC)OCC(O)COC(=O)CCCCCCCCCCCCCCC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Glyceryl 1,3-dipalmitate",502-52-3,"1,3-Dipalmitoyl-glycerol","1,3-Dipalmitoylglycerol","alpha,gamma-dipalmitin","2-Hydroxypropane-1,3-diyl dipalmitate","1,3-Di-(hexadecanoyl)-glycerol","Glycerol 1,
3-dipalmitate","1,3-Dihexadecanoylglycerol","Glycerol dipalmitate","Glyceryl dipalmitate",UNII-52PAE2F168,"2-hydroxypropane-1,3-diyl dihexadecanoate",CHEBI:77619,52PAE2F168,"(3-hexadecanoyloxy-2-hydro
xypropyl) hexadecanoate","Hexadecanoic acid, 2-hydroxy-1,3-propanediyl ester",Diacylglycerol(16:0/0:0/16:0),DAG(16:0/0:0/16:0),"Hexadecanoic acid, diester with 1,2,3-propanetriol",DG(16:0/0:0/16:0),"1
,3-Dihexa-decanoyl-rac-glycerol","a,a'-Dipalmitin","EINECS 207-942-3","1,3-Di-Palmitin","Palmitin, 1,3-di-","1,3-Dipalmitoylglycerin",".alpha.,.gamma.-Dipalmitin","3-(hexadecanoyloxy)-2-hydroxypropyl 
hexadecanoate","Glycerol 1,3-dihexadecanoate","(3-hexadecanoyloxy-2-hydroxy-propyl) hexadecanoate","1,3-Dipalmitoyl-rac-glycerol",SCHEMBL471830,"1,3-Di-O-hexadecanoylglycerol",CHEMBL2074860,DTXSID4096
4531,"EINECS 247-886-7","1,3-di(hexadecanoyloxy)-2-propanol",1-Palmitoyl-3-palmitoyl-sn-glycerol,BBL010948,"Glyceryl 1,3-dipalmitate, >=99",MFCD00042877,s5745,STK802054,ZINC71788540,AKOS005622728,MCUL
E-3856724240,1-Hexadecanoyl-3-hexadecanoyl-sn-glycerol,VS-02764,AI3-03501,FT-0699568,"2-Hydroxy-3-(palmitoyloxy)propyl palmitate #",D-6004,"Hexadecanoic acid 2-hydroxy-1,3-propanediyl ester",J-016507,
Q27147217,"UNII-7775E5IR3L component GFAZGHREJPXDMH-UHFFFAOYSA-N","UNII-HS7EB0C1ZH component GFAZGHREJPXDMH-UHFFFAOYSA-N","UNII-KC98RO82HJ component GFAZGHREJPXDMH-UHFFFAOYSA-N",T7047,Dipalmitin}

> <pdid>
PD131483

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{68149}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 13 12  0  0  1  0            999 V2000
    7.7999   -1.5000    0.0000 N   0  0
    7.7999    0.0000    0.0000 C   0  0  1  0  0  0
    6.5000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0  2  0  0  0
    2.6000   -1.5000    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 O   0  0
    0.0007    0.0004    0.0000 O   0  0
    9.0999    0.7500    0.0000 C   0  0
    9.0999    2.2500    0.0000 O   0  0
   10.3992    0.0004    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  0
  8 10  2  0
  2 11  1  0
 11 12  1  0
 11 13  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24705

> <plate>
PLATE 016

> <well>
F8

> <supplier_cmpd_name>
2,6-Diaminoheptanedioic acid

> <ctcr_id>
13314

> <supplier_cmpd_id>
T4889

> <smiles>
N[C@@H](CCC[C@H](N)C(O)=O)C(O)=O

> <pd_targets>
{NOD1}

> <pathway_gtopdb>
{"Unclassified protein"}

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

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

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{14289340,"(2S,6S)-2,6-diaminoheptanedioic acid","(2S,6S)2,6diaminoheptanedioic acid","diamino-pimelic acid","diaminopimelic acid","LL-2,6-diaminoheptanedioate","LL2,6diaminoheptanedioate","LL-2,6-Dia
minopimelic acid","LL2,6Diaminopimelic acid","(6S,2S)-DIAMINOPIMELIC ACID","(6S,2S)DIAMINOPIMELIC ACID","LL-2,6-diaminopimelate","LL2,6diaminopimelate","L,L-2,6-diaminopimelate","L,L2,6diaminopimelate
","DL-2,6-Diaminopimelic acid","DL2,6Diaminopimelic acid",2,6-diamin,6diamin,T4889,"2,6-Diaminoheptanedioic acid"}

> <pdid>
PD006789

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{439283}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 41 41  0  0  0  0            999 V2000
   13.9479   -7.6018    0.0000 H   0  3
   11.4479   -7.6018    0.0000 Cl  0  5
    8.9477  -16.7029    0.0000 C   0  0
    8.4765  -15.2788    0.0000 C   0  0
    7.0070  -14.9737    0.0000 C   0  0
    6.5356  -13.5488    0.0000 C   0  0
    5.0662  -13.2437    0.0000 N   0  0
    4.0652  -14.3620    0.0000 C   0  0
    2.5961  -14.0552    0.0000 C   0  0
    1.5951  -15.1735    0.0000 C   0  0
    0.1268  -14.8669    0.0000 C   0  0
    4.5948  -11.8188    0.0000 C   0  0
    3.1253  -11.5137    0.0000 C   0  0
    2.6539  -10.0888    0.0000 C   0  0
    1.1844   -9.7837    0.0000 O   0  0
    0.7130   -8.3588    0.0000 C   0  0
   -0.7552   -8.0517    0.0000 C   0  0
   -1.2234   -6.6267    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
    1.2449   -5.8157    0.0000 C   0  0
    1.7131   -7.2408    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -2.1567   -3.7722    0.0000 O   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5551   -4.4192    0.0000 C   0  0
    4.0559   -4.4171    0.0000 C   0  0
    4.8090   -5.7153    0.0000 C   0  0
    6.3090   -5.7131    0.0000 C   0  0
    2.4133   -1.7530    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 S   0  0
   -3.8964   -0.7545    0.0000 C   0  0
   -5.1996    1.4928    0.0000 O   0  0
   -5.1966   -0.0070    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 25 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 36 39  2  0
 34 40  1  0
 40 41  2  0
 41 24  1  0
 41 31  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24706

> <plate>
PLATE 016

> <well>
F9

> <supplier_cmpd_name>
Dronedarone

> <ctcr_id>
2252

> <supplier_cmpd_id>
T7056

> <smiles>
[H+].[Cl-].CCCCN(CCCC)CCCOc1ccc(cc1)C(=O)c2c(CCCC)oc3ccc(N[S](C)(=O)=O)cc23

> <pd_targets>
{REP,KCNH2,ABCB11,KCNA5,CACNA1C,ADRA1A,ADRA1B,ADRA1D,ADRA2A,ADRA2B,ADRA2C,ADRB1,CACNA1D,CACNA1F,CACNA1S,CACNB1,CACNB2,CACNB3,CACNB4,KCNK2,SCN5A,KCNJ3,KCNQ1,KCNJ12,KCNJ14,KCNJ2,KCNJ4,SLC8A1,KCND3,THRA,
HCN4,SCN10A,SCN11A,SCN1A,SCN2A,SCN3A,SCN4A,SCN7A,SCN8A,SCN9A}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Transporter,"Membrane receptor","Auxiliary transport protein","Transcription factor",Transferase,"Voltage-gated ion channel","Primary active transporter","Family A G protein-coup
led receptor","Calcium channel auxiliary subunit beta family","Electrochemical transporter","Nuclear receptor","Potassium channels","ATP-binding cassette","Voltage-gated calcium channel","Small molecu
le receptor (family A GPCR)","Voltage-gated sodium channel","SLC superfamily of solute carriers","Nuclear hormone receptor subfamily 1","Cyclic nucleotide-regulated channel","Voltage-gated potassium c
hannel","ABCB subfamily","Monoamine receptor","Two-pore domain potassium channel","Inwardly rectifying potassium channel","SLC08 family of sodium/calcium exchangers","Nuclear hormone receptor subfamil
y 1 group A","Adrenergic receptor","Nuclear hormone receptor subfamily 1 group A member 1"}

> <pathway_chembl>
{"Other protein targets","Ion channels",Transporters,Receptors,"Anti-infective targets","Voltage-gated ion channels","ATP-binding cassette transporter family","G protein-coupled receptors","SLC superf
amily of solute carriers","Nuclear hormone receptors","Viral protein targets","Potassium channels","ABCB subfamily","Voltage-gated calcium channels",Adrenoceptors,"Voltage-gated sodium channels","SLC8
 family of sodium/calcium exchangers","1A. Thyroid hormone receptors","Cyclic nucleotide-regulated channels","Coronavirus (CoV) proteins","Voltage-gated potassium channels","Two P domain potassium cha
nnels","Inwardly rectifying potassium channels"}

> <pathway_reactome>
{Disease,"Muscle contraction",Metabolism,"Neuronal System","Developmental Biology","Signal Transduction",Hemostasis,"Metabolism of proteins","Infectious disease","Cardiac conduction","Metabolism of li
pids","Potassium Channels","Nervous system development","Signaling by GPCR","Transmission across Chemical Synapses","Platelet homeostasis","Post-translational protein modification","SARS-CoV Infection
s","Phase 3 - rapid repolarisation","Metabolism of steroids","Voltage gated Potassium channels","Axon guidance","GPCR ligand binding","Leishmania infection","Tandem pore domain potassium channels","Ne
urotransmitter receptors and postsynaptic signal transmission","Phase 2 - plateau phase","Platelet calcium homeostasis","Phase 1 - inactivation of fast Na+ channels",SUMOylation,"HCN channels","SARS-C
oV-2 Infection","Bile acid and bile salt metabolism","NCAM signaling for neurite out-growth","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","TWIK related potassium ch
annel (TREK)","L1CAM interactions","GABA receptor activation","Reduction of cytosolic Ca++ levels","SUMO E3 ligases SUMOylate target proteins","SARS-CoV-2 Genome Replication and Transcription","Synthe
sis of bile acids and bile salts","NCAM1 interactions","Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Interaction between L1 and Ankyrins","GABA
 B receptor activation","SUMOylation of intracellular receptors","Replication of the SARS-CoV-2 genome","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol",Adrenoceptors,"ADORA2B me
diated anti-inflammatory cytokines production","Activation of GABAB receptors","Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits"}

> <broad_targets>
{ADRA1A,ADRA1B,ADRA1D,ADRA2A,ADRA2B,ADRA2C,ADRB1,CACNA1C,CACNA1D,CACNA1F,CACNA1S,CACNB1,CACNB2,CACNB3,CACNB4,KCNA5,KCNH2,KCNK2,SCN1A}

> <broad_moa>
{"adrenergic receptor antagonist"}

> <synonyms>
{SCHEMBL22527644,AKOS015896704,A807785,"Dronedarone hydrochloride",141625-93-6,141625936,"141625 93 6","Dronedarone HCl","Dronedarone (Hydrochloride)",UNII-FA36DV299Q,UNIIFA36DV299Q,"UNII FA36DV299Q",
"Dronedarone HCl (Multaq)",FA36DV299Q,T1073,T7056,S2114,Dronedarone}

> <pdid>
PD009359

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{46863909,219025}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 25 25  0  0  0  0            999 V2000
   20.7995   -1.4656    0.0000 C   0  0
   19.4989   -0.7183    0.0000 C   0  0
   18.2002   -1.4705    0.0000 C   0  0
   16.8989   -0.7228    0.0000 C   0  0
   15.6002   -1.4751    0.0000 C   0  0
   14.2989   -0.7273    0.0000 C   0  0
   13.0002   -1.4796    0.0000 C   0  0
   11.6990   -0.7319    0.0000 C   0  0
   10.4003   -1.4841    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
   -1.2946   -3.7531    0.0000 O   0  0
    1.3032   -3.7490    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 20 22  2  3
 22 16  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24707

> <plate>
PLATE 016

> <well>
F10

> <supplier_cmpd_name>
Anacardic Acid

> <ctcr_id>
12485

> <supplier_cmpd_id>
T6389

> <smiles>
CCCCCCCCCCCCCCCC1=CC=CC(O)=C1C(O)=O

> <pd_targets>
{KAT8,KAT5,LOX1.1,SAE1,EP300,REP,KAT2B,LOX1.5,PLCG1,BID,MCL1,BAK1,BCL2L1}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Unclassified protein",Reader,Oxidoreductase,Writer,Transferase,"Methyl-lysine/arginine binding protein","Histone acetyltransferase",Chromodomain,"p300/CBP family","GNAT
 family","Other cytosolic protein","Ion channel","Other ion channel","Miscellaneous ion channel","Bcl-2 family"}

> <pathway_chembl>
{Enzymes,"Other protein targets","Chromatin modifying enzymes","Bromodomain-containing proteins","Anti-infective targets","2.3.1.48 Histone acetyltransferases (HATs)","Non-enzymatic BRD containing pro
teins","Viral protein targets","Coronavirus (CoV) proteins","Glycerophospholipid turnover","Phosphoinositide-specific phospholipase C"}

> <pathway_reactome>
{"Chromatin organization","DNA Repair","Metabolism of proteins","Gene expression (Transcription)",Disease,"Chromatin modifying enzymes","DNA Double-Strand Break Repair","Post-translational protein mod
ification","RNA Polymerase II Transcription","Infectious disease","Diseases of signal transduction by growth factor receptors and second messengers","HATs acetylate histones","Homology Directed Repair
",SUMOylation,"Generic Transcription Pathway","SARS-CoV Infections","Signaling by NOTCH1 in Cancer","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Processing and activa
tion of SUMO","Transcriptional Regulation by TP53","SARS-CoV-2 Infection","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","HDR through Homologous Recombination (HRR)","SUMO is conjugated to E1 
(UBA2:SAE1)","Regulation of TP53 Activity","SARS-CoV-2 Genome Replication and Transcription","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","Homologous DNA Pairing and Strand Exchange","Reg
ulation of TP53 Activity through Acetylation","Replication of the SARS-CoV-2 genome","Presynaptic phase of homologous DNA pairing and strand exchange","PI5P Regulates TP53 Acetylation","Leishmania inf
ection","Leishmania parasite growth and survival","Anti-inflammatory response favouring Leishmania parasite infection","FCGR3A-mediated IL10 synthesis"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ANACARDIC ACID",16611-84-0,16611840,"6-Pentadecylsalicylic acid","6Pentadecylsalicylic acid","2-Hydroxy-6-pentadecylbenzoic acid","2Hydroxy6pentadecylbenzoic acid","2-Hydroxy-6-pentadecyl-benzoic ac
id","Hydroginkgolic acid","Ginkgolic acid C15:0","22:0-Anacardic acid","22:0Anacardic acid","(15:0)-Anacardic acid","(15:0)Anacardic acid","Benzoic acid",T6S2122,T6389,"Ginkgolic acid C13:0","Anacardi
c Acid"}

> <pdid>
PD016809

> <targets>
{"Histone Acetyltransferase","PCAF(p300/CBP-associated factor)","p300 histone acetylatransferase",p300/CBP}

> <classes>
{Chromatin/Epigenetic}

> <pubchem_cids>
{167551}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 27 27  0  0  0  0            999 V2000
   10.0973   -2.4974    0.0000 O   0  0
    7.5973   -2.4974    0.0000 O   0  0
    5.0973   -2.4974    0.0000 Cl  0  0
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.6011   -3.0008    0.0000 C   0  0
   -1.3034   -3.7531    0.0000 O   0  0
   -3.9020   -3.7494    0.0000 C   0  0
   -5.2543   -3.7682    0.0000 C   0  0
   -5.9566   -4.8723    0.0000 C   0  0
   -5.6210   -6.4853    0.0000 C   0  0
   -4.1837   -6.4949    0.0000 C   0  0
   -4.6196   -4.9421    0.0000 N   0  0
   -6.3787   -4.4464    0.0000 C   0  0
   -7.5325   -4.6595    0.0000 C   0  0
   -9.0161   -4.7852    0.0000 C   0  0
   -9.8720   -3.5533    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 23 24  1  0
 24 25  2  0
 13 26  1  0
 26  9  1  0
 26 27  2  0
 27  6  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24708

> <plate>
PLATE 016

> <well>
F11

> <supplier_cmpd_name>
Quinine dihydrochloride

> <ctcr_id>
690

> <supplier_cmpd_id>
T4333

> <smiles>
O.O.Cl.COc1ccc2nccc(C(O)C3CC4CCN3CC4C=C)c2c1

> <pd_targets>
{AMPC,CYP2D6,KCNT1,SCN5A,CYP3A4,ABCB1,TSHR,BCHE,SCN1A,SCN2A,SCN3A,CYP2D1,KCND2,CYP2D26,KCNA5,SLC29A4,KCNH2,CYP2C9,CYP2D3,ALDH1A1,KCNH1,CYP2D4,TDP1,KCNA7,ABCC4,ABCB1B,SLC22A1,CACNA1C,SLCO1A1,SLC22A2,SL
C47A1,ABCB1A,CACNA1D,CACNA1F,CACNA1S,KCNK5,KCNT2,KCNK10,KCNH5,KCNU1,KCNK16,KCNA4,KCNK1,KCNK6,ADRA1A,ADRA1B,ADRA1D,SCN10A,SCN11A,SCN4A,SCN7A,SCN8A,SCN9A,HSD17B10,CHRM1,KCNB2,KCNK2,ABCB11,SLCO1A4,GP9,KC
NN4,KDM4E,THRB}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Transporter,"Membrane receptor","Unclassified protein",Hydrolase,"Cytochrome P450","Voltage-gated ion channel","Primary active transporter","Family A G protein-coupled receptor",
"Electrochemical transporter",Oxidoreductase,"Cytochrome P450 family 2","Voltage-gated sodium channel","Cytochrome P450 family 3","ATP-binding cassette","Peptide receptor (family A GPCR)","Potassium c
hannels","SLC superfamily of solute carriers","Voltage-gated calcium channel","Small molecule receptor (family A GPCR)","Cytochrome P450 family 2D","Cytochrome P450 family 3A","ABCB subfamily","Glycoh
ormone receptor","Voltage-gated potassium channel","SLC28 and SLC29 families of nucleoside transporters","Cytochrome P450 family 2C","ABCC subfamily","SLC22 family of organic cation and anion transpor
ters","SLC21/SLCO family of organic anion transporting polypeptides","SLC47 family of multidrug and toxin extrusion transporters","Two-pore domain potassium channel","Monoamine receptor","Cytochrome P
450 2D6","Cytochrome P450 3A4","Cytochrome P450 2D1","Cytochrome P450 2D2","SLC29 Facilitative nucleoside transporter family","Cytochrome P450 2C9","Cytochrome P450 2D3","Cytochrome P450 2D18","Adrene
rgic receptor","Acetylcholine receptor","Epigenetic regulator",Eraser,"Lysine demethylase","Calcium-activated potassium channel","Jumonji domain-containing","Transcription factor","Nuclear receptor","
Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group A","Nuclear hormone receptor subfamily 1 group A member 2"}

> <pathway_chembl>
{Enzymes,"Ion channels",Transporters,Receptors,"Cytochrome P450","Voltage-gated ion channels","ATP-binding cassette transporter family","G protein-coupled receptors","Acetylcholine turnover","SLC supe
rfamily of solute carriers","CYP2 family: drug metabolising subset","Potassium channels","Voltage-gated sodium channels","CYP3 family","ABCB subfamily","Glycoprotein hormone receptors","SLC28 and SLC2
9 families of nucleoside transporters","ABCC subfamily","SLC22 family of organic cation and anion transporters","Voltage-gated calcium channels","SLC47 family of multidrug and toxin extrusion transpor
ters",Adrenoceptors,"Acetylcholine receptors (muscarinic)","Calcium- and sodium-activated potassium channels","Voltage-gated potassium channels","SLC29 family","Organic cation transporters (OCT)","Two
 P domain potassium channels","Chromatin modifying enzymes","1.14.11.- Histone demethylases","Nuclear hormone receptors","1A. Thyroid hormone receptors"}

> <pathway_reactome>
{Metabolism,"Developmental Biology",Disease,"Muscle contraction","Neuronal System","Transport of small molecules","DNA Repair",Hemostasis,Reproduction,"Signal Transduction","Biological oxidations","Ne
rvous system development","Metabolism of lipids","Abacavir transport and metabolism","Infectious disease","Cardiac conduction","Potassium Channels","SLC-mediated transmembrane transport","DNA Double-S
trand Break Repair","Platelet activation","signaling and aggregation",Fertilization,"Signaling by GPCR","Metabolism of amino acids and derivatives","Phase I - Functionalization of compounds","Axon gui
dance","Biosynthesis of specialized proresolving mediators (SPMs)","Abacavir transmembrane transport","Leishmania infection","Phospholipid metabolism","Phase 1 - inactivation of fast Na+ channels","Vo
ltage gated Potassium channels","Transport of vitamins",nucleosides,"and related molecules","Phase 3 - rapid repolarisation","Nonhomologous End-Joining (NHEJ)","Response to elevated platelet cytosolic
 Ca2+","Transport of bile salts and organic acids","metal ions and amine compounds","Phase 4 - resting membrane potential","Tandem pore domain potassium channels","Sperm Motility And Taxes","GPCR liga
nd binding","Branched-chain amino acid catabolism","Cytochrome P450 - arranged by substrate type","L1CAM interactions","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival","Gly
cerophospholipid biosynthesis","Transport of nucleosides and free purine and pyrimidine bases across the plasma membrane","Ethanol oxidation","Platelet degranulation","Organic cation/anion/zwitterion 
transport","NCAM signaling for neurite out-growth","TWIK related potassium channel (TREK)","TWIK-related alkaline pH activated K+ channel (TALK)","Tandem of pore domain in a weak inwardly rectifying K
+ channels (TWIK)","Class A/1 (Rhodopsin-like receptors)",Xenobiotics,"Interaction between L1 and Ankyrins","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infecti
on","Synthesis of PC","Organic cation transport","NCAM1 interactions","Amine ligand-binding receptors","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytoki
nes production",Adrenoceptors,"Muscarinic acetylcholine receptors","Diseases of hemostasis","Metabolism of steroids","Defects of contact activation system (CAS) and kallikrein/kinin system (KKS)","Ca2
+ activated K+ channels","Bile acid and bile salt metabolism","Defective factor IX causes hemophilia B","Synthesis of bile acids and bile salts","Defective F9 activation","Synthesis of bile acids and 
bile salts via 7alpha-hydroxycholesterol","Metabolism of proteins","Post-translational protein modification",SUMOylation,"SUMO E3 ligases SUMOylate target proteins","SUMOylation of intracellular recep
tors"}

> <broad_targets>
{GP9,KCNB2,KCNN4,SLC29A4}

> <broad_moa>
{"hemozoin biocrystallization inhibitor"}

> <synonyms>
{6119-47-7,6119477,"Quinine hydrochloride dihydrate",CCG-208069,CCG208069,LS-14813,LS14813,DB-072905,DB072905,A833083,T4333,T0266,S2502,"Quinine dihydrochloride","Quinidine hydrochloride","Quinine HCl
 Dihydrate"}

> <pdid>
PD001767

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{21954274,53395171}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 29 33  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0  1  0  0  0
   -3.8971    3.7500    0.0000 O   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -7.7942    1.4999    0.0000 C   0  0
   -7.7943    2.9999    0.0000 C   0  0
   -9.0933    3.7499    0.0000 O   0  0
   -9.0933    5.2499    0.0000 C   0  0
  -10.3743    4.4695    0.0000 C   0  0
   -9.0581    6.7495    0.0000 C   0  0
   -7.7943    5.9999    0.0000 C   0  0
   -6.4952    5.2500    0.0000 C   0  0
   -6.4952    3.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  2  3
 20 21  1  0
 21 10  1  0
 21 14  2  0
 11 22  1  0
 22 23  2  0
 24 22  1  6
 24  8  1  0
 24 25  1  0
 25  5  2  0
 25 26  1  0
 26 27  2  0
 27  3  1  0
 27 28  1  0
 28 29  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24709

> <plate>
PLATE 016

> <well>
G2

> <supplier_cmpd_name>
Deguelin

> <ctcr_id>
3741

> <supplier_cmpd_id>
T6817

> <smiles>
COc1cc2OC[C@H]3Oc4c(ccc5OC(C)(C)C=Cc45)C(=O)[C@H]3c2cc1OC

> <pd_targets>
{CYP2C19,TSHR,CYP2D6,HSP90AA1,MAPT,TP53,CYP3A4,RORC,FFP,LEF,CYP1A2}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Other cytosolic protein","Transcription factor","Cytochrome P450","Family A G protein-coupled receptor",Protease,"Nuclear receptor",Transferase,"Cytochrome P450 family 2",
"Peptide receptor (family A GPCR)","Cysteine protease","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 1","Metallo protease","Cytochrome P450 family 1","Cytochrome P450 family 2C","Glyc
ohormone receptor","Cytochrome P450 family 2D","Cysteine protease CA clan","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group F","Metallo protease MAE clan","Cytochrome P450 famil
y 1A","Cytochrome P450 2C19","Cytochrome P450 2D6","Cysteine protease C1A family","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group F member 3","Metallo protease M34 family","Cytochrom
e P450 1A1"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","Cytochrome P450","G protein-coupled receptors","Heat shock proteins","Nuclear hormone receptors","CYP2 family: drug metabolising subset","Glycoprotein hormo
ne receptors","CYP3 family","1F. Retinoic acid-related orphans","CYP1 family"}

> <pathway_reactome>
{Metabolism,Disease,"Cell Cycle","Neuronal System","Gene expression (Transcription)","Biological oxidations","Infectious disease",Mitotic,"Transmission across Chemical Synapses","Cell Cycle Checkpoint
s","Metabolism of lipids","RNA Polymerase II Transcription","Phase I - Functionalization of compounds","Leishmania infection","Mitotic G2-G2/M phases","Neurotransmitter receptors and postsynaptic sign
al transmission","G1/S DNA Damage Checkpoints","Biosynthesis of specialized proresolving mediators (SPMs)","Generic Transcription Pathway","Uptake and actions of bacterial toxins","Cytochrome P450 - a
rranged by substrate type","Leishmania parasite growth and survival","G2/M Transition","Activation of NMDA receptors and postsynaptic events","p53-Dependent G1/S DNA damage checkpoint","Biosynthesis o
f DHA-derived SPMs","Transcriptional regulation by RUNX3","Uptake and function of anthrax toxins",Xenobiotics,"Anti-inflammatory response favouring Leishmania parasite infection","Centrosome maturatio
n","Post NMDA receptor activation events","p53-Dependent G1 DNA Damage Response","Biosynthesis of maresins","RUNX3 Regulates Immune Response and Cell Migration","CYP2E1 reactions","ADORA2B mediated an
ti-inflammatory cytokines production","Loss of proteins required for interphase microtubule organization from the centrosome","Activation of AMPK downstream of NMDARs","Stabilization of p53","Biosynth
esis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Loss of Nlp from mitotic centrosomes","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Deguelin,522-17-8,522178,(-)-Deguelin,()Deguelin,(-)-cis-deguelin,()cisdeguelin,DEGUELIN(-),DEGUELIN(),UNII-K5Z93K66IE,UNIIK5Z93K66IE,CHEBI:4357,K5Z93K66IE,MFCD01740600,C23H22O6,SR-01000597503,SR0100
0597503,"CCRIS 8104",Deguelin/,"(-)-Deguelin, Mundulea sericea","()Deguelin, Mundulea sericea",Spectrum_001044,Spectrum001044,Spectrum-001044,"Spectrum 001044",Tocris-1770,Tocris1770,Spectrum2_000298,
Spectrum2000298,Spectrum2-000298,"Spectrum2 000298",Spectru,T6817,201138,DEGUELIN}

> <pdid>
PD002195

> <targets>
{Akt,PI3K,AKT,Apoptosis,Autophagy}

> <classes>
{antineoplastic,antiviral,insecticide,Apoptosis,Autophagy,PI3K/Akt/mTOR}

> <pubchem_cids>
{107935}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 48 51  0  0  1  0            999 V2000
  -19.4284   -0.8598    0.0000 C   0  0
  -18.1232   -1.5989    0.0000 O   0  0
  -16.8293   -0.8385    0.0000 C   0  0
  -16.8439    0.6614    0.0000 C   0  0
  -15.5522    1.4240    0.0000 C   0  0
  -14.2460    0.6868    0.0000 C   0  0
  -14.2313   -0.8132    0.0000 C   0  0
  -12.9228   -1.5482    0.0000 O   0  0
  -11.6322   -0.7837    0.0000 C   0  0
  -15.5230   -1.5758    0.0000 C   0  0
  -15.5114   -3.0766    0.0000 O   0  0
  -16.8041   -3.8374    0.0000 C   0  0
  -15.5638    2.9248    0.0000 C   0  0
  -14.2704    3.6861    0.0000 C   0  0
  -14.2819    5.1868    0.0000 C   0  0
  -15.5869    5.9264    0.0000 O   0  0
  -12.9885    5.9481    0.0000 O   0  0
  -13.0000    7.4488    0.0000 C   0  0
  -11.7066    8.2101    0.0000 C   0  0  1  0  0  0
  -10.4027    7.4683    0.0000 O   0  0
   -9.1085    8.2265    0.0000 C   0  0  2  0  0  0
   -7.8055    7.4816    0.0000 O   0  0
   -7.7982    5.9808    0.0000 C   0  0  1  0  0  0
   -9.0944    5.2234    0.0000 C   0  0
  -10.3978    5.9658    0.0000 O   0  0
   -7.6891    4.5213    0.0000 O   0  0
   -6.2204    4.2169    0.0000 C   0  0  1  0  0  0
   -5.6069    2.8500    0.0000 C   0  0
   -6.4842    1.6333    0.0000 O   0  0
   -5.4769    5.5197    0.0000 C   0  0  2  0  0  0
   -3.9860    5.6840    0.0000 O   0  0
   -6.4862    6.6293    0.0000 C   0  0  1  0  0  0
   -6.2121    8.1021    0.0000 O   0  0
   -4.7973    8.6030    0.0000 C   0  0
   -3.6570    7.6284    0.0000 O   0  0
   -4.5228   10.0785    0.0000 C   0  0
   -3.1095   10.5813    0.0000 C   0  0
   -2.8382   12.0565    0.0000 C   0  0
   -3.9801   13.0291    0.0000 C   0  0
   -3.7088   14.5044    0.0000 O   0  0
   -5.3934   12.5265    0.0000 C   0  0
   -5.6647   11.0512    0.0000 C   0  0
   -9.1179    9.7264    0.0000 C   0  0  2  0  0  0
   -7.8236   10.4846    0.0000 O   0  0
  -10.4217   10.4682    0.0000 C   0  0  1  0  0  0
  -10.4311   11.9682    0.0000 O   0  0
  -11.7160    9.7101    0.0000 C   0  0  2  0  0  0
  -13.0197   10.4519    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10  3  1  0
 10 11  1  0
 11 12  1  0
  5 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 19 18  1  6
 19 20  1  0
 20 21  1  0
 21 22  1  1
 23 22  1  6
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  6
 28 29  1  0
 27 30  1  0
 30 31  1  1
 30 32  1  0
 32 23  1  0
 32 33  1  6
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 42 36  1  0
 21 43  1  0
 43 44  1  1
 43 45  1  0
 45 46  1  6
 45 47  1  0
 47 19  1  0
 47 48  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24710

> <plate>
PLATE 016

> <well>
G3

> <supplier_cmpd_name>
Tenuifoliside A

> <ctcr_id>
13151

> <supplier_cmpd_id>
T3856

> <smiles>
COc1cc(cc(OC)c1OC)/C=C/C(=O)OC[C@H]4O[C@H](O[C@@]3(CO)O[C@@H](CO)[C@H](O)[C@H]3OC(=O)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]4O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AKOS037514858,ZINC299817819,T3856,"Tenuifoliside A"}

> <pdid>
PD098984

> <targets>
{Others}

> <classes>
{"MAPK Signaling"}

> <pubchem_cids>
{102004834}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 15 15  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -0.0093    6.0025    0.0000 O   0  0
   -2.6078    5.9988    0.0000 O   0  0
   -2.6109    7.4988    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  4 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24711

> <plate>
PLATE 016

> <well>
G4

> <supplier_cmpd_name>
Methyl Isoferulate

> <ctcr_id>
13815

> <supplier_cmpd_id>
T4394

> <smiles>
Oc1cc(ccc1OC)C=CC(=O)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{T4394,"Methyl Isoferulate"}

> <pdid>
PD086839

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{146317}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  2  3
 10  2  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24712

> <plate>
PLATE 016

> <well>
G5

> <supplier_cmpd_name>
2,6-Dimethylbenzoquinone

> <ctcr_id>
13366

> <supplier_cmpd_id>
T4406

> <smiles>
O=C1C=C(C)C(=O)C(C)=C1

> <pd_targets>
{BOTA}

> <pathway_gtopdb>
{Enzyme,Protease,"Metallo protease","Metallo protease MAE clan","Metallo protease M27 family"}

> <pathway_chembl>
{}

> <pathway_reactome>
{Disease,"Infectious disease","Uptake and actions of bacterial toxins","Neurotoxicity of clostridium toxins","Toxicity of botulinum toxin type A (botA)"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"2,6Dimethylbenzoquinone",527-61-7,527617,"2,6-Dimethyl-1,4-benzoquinone","2,6Dimethyl1,4benzoquinone","2,6-Dimethyl-p-benzoquinone","2,6Dimethylpbenzoquinone","2,6-dimethylcyclohexa-2,5-diene-1,4-di
one","2,6dimethylcyclohexa2,5diene1,4dione",m-Xyloquinone,mXyloquinone,"2,6-Dimethylquinone","2,6Dimethylquinone","2,6-Xyloquinone","2,6Xyloquinone","2,5-Cyclohexadiene-1,4-dione, 2,6-dimethyl-","2,5C
yclohexadiene1,4dione, 2,6dimethyl",3,5-Dimeth,5Dimeth,T4406,"2,6-Dimethylbenzoquinone"}

> <pdid>
PD086827

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{68241}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 32 36  0  0  0  0            999 V2000
    8.5559   -4.4014    0.0000 O   0  0
    7.0560   -4.4066    0.0000 C   0  0
    6.3105   -5.7083    0.0000 C   0  0
    4.8105   -5.7135    0.0000 C   0  0
    4.0559   -4.4171    0.0000 C   0  0
    2.5551   -4.4192    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8915    3.7585    0.0000 C   0  0
    3.8863    5.2585    0.0000 C   0  0
    2.5847    6.0040    0.0000 C   0  0
    1.2883    5.2495    0.0000 C   0  0
    1.2934    3.7495    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.6923   -4.0811    0.0000 O   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -6.4995    3.7442    0.0000 O   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
    4.8014   -3.1154    0.0000 C   0  0
    6.3014   -3.1102    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 10 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21  9  1  0
 21 22  1  0
 22  7  1  0
 22 23  2  0
 19 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 24  1  0
  5 31  1  0
 31 32  2  0
 32  2  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24713

> <plate>
PLATE 016

> <well>
G6

> <supplier_cmpd_name>
Coelenterazine

> <ctcr_id>
13284

> <supplier_cmpd_id>
T6808

> <smiles>
Oc1ccc(Cc2nc3c(Cc4ccccc4)[nH]c(cn3c2=O)c2ccc(O)cc2)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{coelenterazine,55779-48-1,55779481,Coelenteramine,"Oplophorus luciferin","Coelenterazine, native",UNII-3O1CB88RRD,UNII3O1CB88RRD,"coelenterate luciferin",3O1CB88RRD,MFCD00467176,"Coelenterazine nativ
e",CLZN,SCHEMBL64690,"Coelenterazine, native, solid",CHEBI:2311,C,T6808,Coelenterazine}

> <pdid>
PD017914

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{135445694}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 26 30  0  0  0  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -2.5980   -6.0000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
   -0.1847   -6.2530    0.0000 N   0  0
   -0.7948   -7.6233    0.0000 C   0  0
   -0.1846   -8.9924    0.0000 C   0  0
   -1.0662  -10.2059    0.0000 C   0  0
   -2.5580  -10.0491    0.0000 C   0  0
   -3.1681   -8.6788    0.0000 C   0  0
   -2.2866   -7.4665    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 15  1  0
 23 18  1  0
 16 24  1  0
 24 12  1  0
 24 25  1  0
 25 26  1  0
 26  5  1  0
 26 10  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24714

> <plate>
PLATE 016

> <well>
G7

> <supplier_cmpd_name>
Rauwolscine hydrochloride

> <ctcr_id>
1746

> <supplier_cmpd_id>
T4429

> <smiles>
COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC12

> <pd_targets>
{HTR1B,HTR1F,HTR2B,HTR5A,ADRA2C,ADRA2A,ADRA2B,HTR2A,HTR1D,CYP2D6,ADRA1A,ADRA1B,ADRA1D,CACNA1C,TOP1,HTR7,DRD2,HTR1E,HTR1A,SCN1A,SCN2A,SCN3A,DRD1,DRD3,DRD4,DRD5,CDC25A,THRB,PMP22,HPGD,MTOR,HTR6,HTR2C,KC
NJ1,KCNJ10,KCNJ11,KCNJ12,KCNJ14,KCNJ15,KCNJ8,KMT2A,MEN1,MAPT,NS1,ALD,KDM4E,TGR,ALDH1A1,CHRM1,CYP1A2,NFKB1,CYP3A4,IMPA1,LMNA,TSHR,HIF1A,AMPC,ADORA2B,BLM,BCHE}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Ion channel","Transcription factor","Unclassified protein","Family A G protein-coupled receptor","Cytochrome P450","Voltage-gated ion channel",Isomerase,Phosphatase,"Nucle
ar receptor",Kinase,"Small molecule receptor (family A GPCR)","Cytochrome P450 family 2","Voltage-gated calcium channel","Voltage-gated sodium channel","Protein Phosphatase","Nuclear hormone receptor 
subfamily 1","Protein Kinase","Monoamine receptor","Cytochrome P450 family 2D","Serine/threonine/tyrosine protein phosphatase","Nuclear hormone receptor subfamily 1 group A","Atypical protein kinase g
roup","Serotonin receptor","Adrenergic receptor","Cytochrome P450 2D6","Dopamine receptor","Nuclear hormone receptor subfamily 1 group A member 2","Atypical protein kinase PIKK family","Atypical prote
in kinase FRAP subfamily","Epigenetic regulator","Other cytosolic protein","Other nuclear protein",Reader,Eraser,Oxidoreductase,Hydrolase,Bromodomain,"Lysine demethylase","Cytochrome P450 family 1","C
ytochrome P450 family 3","Peptide receptor (family A GPCR)","Jumonji domain-containing","Cytochrome P450 family 1A","Cytochrome P450 family 3A","Glycohormone receptor","Acetylcholine receptor","Cytoch
rome P450 1A1","Cytochrome P450 3A4","Nucleotide-like receptor (family A GPCR)","Adenosine receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","G protein-coupled receptors","Cytochrome P450","Voltage-gated ion channels","DNA topoisomerases","Nuclear hormone receptors","Eicosanoid turnover","Kinases (EC 2.7.x
.x)","5-Hydroxytryptamine receptors",Adrenoceptors,"CYP2 family: drug metabolising subset","Voltage-gated calcium channels","Dopamine receptors","1A. Thyroid hormone receptors","Prostaglandin synthase
s",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily","Chromatin modifying enzymes","Inositol phosphate turnover","1.14.11.- Histone demethylases","Acetylcholine
 receptors (muscarinic)","CYP1 family","CYP3 family","Inositol monophosphatase","Glycoprotein hormone receptors","Acetylcholine turnover","Adenosine receptors"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Developmental Biology","Metabolism of proteins",Disease,"Cell Cycle","Gene expression (Transcription)","Signaling by GPCR","Biological oxidations","Nervous system de
velopment","Post-translational protein modification","Infectious disease","Cell Cycle Checkpoints","Metabolism of lipids","RNA Polymerase II Transcription","GPCR ligand binding","Phase I - Functionali
zation of compounds","Axon guidance",SUMOylation,"Leishmania infection","G1/S DNA Damage Checkpoints","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Biosynthesis of specialized pror
esolving mediators (SPMs)","Generic Transcription Pathway","Class A/1 (Rhodopsin-like receptors)","Cytochrome P450 - arranged by substrate type","NCAM signaling for neurite out-growth","SUMO E3 ligase
s SUMOylate target proteins","Leishmania parasite growth and survival","p53-Independent G1/S DNA damage checkpoint","Biosynthesis of DHA-derived SPMs","Transcriptional Regulation by TP53","Amine ligan
d-binding receptors",Xenobiotics,"NCAM1 interactions","SUMOylation of DNA replication proteins","Anti-inflammatory response favouring Leishmania parasite infection","p53-Independent DNA Damage Respons
e","SUMOylation of intracellular receptors","Biosynthesis of D-series resolvins","Regulation of TP53 Activity","Serotonin receptors",Adrenoceptors,"CYP2E1 reactions","ADORA2B mediated anti-inflammator
y cytokines production","Dopamine receptors","Ubiquitin Mediated Degradation of Phosphorylated Cdc25A","Regulation of TP53 Expression and Degradation","Regulation of TP53 Degradation","Neuronal System
","Immune System","Cellular responses to external stimuli","Transmission across Chemical Synapses","Cytokine Signaling in Immune system","Inositol phosphate metabolism",Mitotic,"Cellular responses to 
stress","Neurotransmitter receptors and postsynaptic signal transmission","Signaling by Interleukins","Synthesis of IP2",IP,"and Ins in the cytosol","M Phase","Cellular response to hypoxia","Activatio
n of NMDA receptors and postsynaptic events","Ethanol oxidation","Interleukin-1 family signaling","Mitotic Metaphase and Anaphase","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor A
lpha","Post NMDA receptor activation events","Interleukin-1 signaling","Biosynthesis of maresins","Mitotic Anaphase","Activation of AMPK downstream of NMDARs","Muscarinic acetylcholine receptors","Aro
matic amines can be N-hydroxylated or N-dealkylated by CYP1A2","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of maresin-like SPMs","Nuclear Envelope (NE) Reassembly","Initiation of Nuclea
r Envelope (NE) Reformation","DNA Repair","DNA Double-Strand Break Repair","Homology Directed Repair","Phospholipid metabolism","HDR through Homologous Recombination (HRR) or Single Strand Annealing (
SSA)","Glycerophospholipid biosynthesis","HDR through Homologous Recombination (HRR)","Synthesis of PC","Homologous DNA Pairing and Strand Exchange","Presynaptic phase of homologous DNA pairing and st
rand exchange"}

> <broad_targets>
{ADRA2A,ADRA2B,ADRA2C,DRD2,DRD3,HTR1A,HTR1B,HTR1D,HTR1E,HTR1F,HTR2A,HTR2B,HTR2C,HTR5A,HTR7,KCNJ1,KCNJ10,KCNJ11,KCNJ12,KCNJ14,KCNJ15,KCNJ8}

> <broad_moa>
{"adrenergic receptor antagonist"}

> <synonyms>
{beta-Yohimbine,betaYohimbine,549-84-8,549848,Isorauhimbin,NSC407306,CHEBI:48565,"methyl 17-hydroxy-20xi-yohimban-16-carboxylate","methyl 17hydroxy20xiyohimban16carboxylate","3-Epirauwolscine; 3-epi-R
auwolscine","3Epirauwolscine; 3epiRauwolscine","Methyl 17-hydroxyyohimban-16-carboxylate","Methyl 17hydroxyyohimban16carboxylate",alpha-Yohimbine;Corynanthidine;Isoyohimbine,alphaYohimbine;Corynanthid
ine;Isoyohimbine,483-09-0,483090,Cor,T2142,T4429,"NSC 407306","Yohimbine hydrochloride","Rauwolscine hydrochloride",Rauhimbin}

> <pdid>
PD001539

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{2866}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 59 64  0  0  1  0            999 V2000
   14.2105    0.3633    0.0000 N   0  0
    1.2636   -2.2496    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    2.5801    0.0303    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    0.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0  2  0  0  0
   -2.5981   -4.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 O   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 C   0  0  2  0  0  0
   -7.7942   -3.0000    0.0000 C   0  0
   -9.0933   -3.7501    0.0000 C   0  0  2  0  0  0
   -9.0565   -2.2505    0.0000 C   0  0
   -9.0933   -5.2501    0.0000 C   0  0
   -7.7942   -6.0000    0.0000 C   0  0
   -6.4952   -5.2500    0.0000 C   0  0  1  0  0  0
   -6.4952   -6.7500    0.0000 C   0  0
   -5.1961   -6.0000    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0  1  0  0  0
   -3.0311   -4.2500    0.0000 C   0  0
  -10.3567   -4.5216    0.0000 C   0  0
  -11.6557   -3.7715    0.0000 O   0  0
  -10.3574   -6.0216    0.0000 O   0  0
    2.6003    1.4978    0.0000 O   0  0
    3.8990    0.7455    0.0000 C   0  0  1  0  0  0
    3.8939   -0.7546    0.0000 O   0  0
    5.1904   -1.5090    0.0000 C   0  0  1  0  0  0
    6.4920   -0.7635    0.0000 C   0  0  1  0  0  0
    7.7884   -1.5180    0.0000 O   0  0
    6.4971    0.7365    0.0000 C   0  0  2  0  0  0
    7.7988    1.4820    0.0000 O   0  0
    5.2007    1.4910    0.0000 C   0  0  1  0  0  0
    5.2090    2.9918    0.0000 O   0  0
    6.5124    3.7358    0.0000 C   0  0  2  0  0  0
    7.8063    2.9768    0.0000 O   0  0
    9.1106    3.7178    0.0000 C   0  0  1  0  0  0
    9.1210    5.2177    0.0000 C   0  0  1  0  0  0
   10.4252    5.9587    0.0000 O   0  0
    7.8272    5.9767    0.0000 C   0  0  2  0  0  0
    7.8376    7.4767    0.0000 O   0  0
    6.5229    5.2358    0.0000 C   0  0  1  0  0  0
    5.2292    5.9948    0.0000 O   0  0
   10.4066    2.9610    0.0000 C   0  0
   10.3988    1.4611    0.0000 O   0  0
   11.7098    3.7039    0.0000 O   0  0
    5.1883   -3.0099    0.0000 C   0  0
    3.8880   -3.7576    0.0000 O   0  0
    6.4858   -3.7625    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10  3  1  0
 10 11  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15  8  1  0
 15 16  1  6
 16 17  2  0
 16 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  1
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 20  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 13  1  0
 30 19  1  0
 30 31  1  1
 22 32  1  0
 32 33  1  0
 32 34  2  0
  5 35  1  6
 36 35  1  6
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  6
 39 41  1  0
 41 42  1  1
 41 43  1  0
 43 36  1  0
 43 44  1  6
 45 44  1  1
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  6
 48 50  1  0
 50 51  1  1
 50 52  1  0
 52 45  1  0
 52 53  1  6
 47 54  1  1
 54 55  1  0
 54 56  2  0
 38 57  1  1
 57 58  1  0
 57 59  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24715

> <plate>
PLATE 016

> <well>
G8

> <supplier_cmpd_name>
Ammonium Glycyrrhizinate

> <ctcr_id>
7428

> <supplier_cmpd_id>
T6384

> <smiles>
N.CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(O)=O)O[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)C(O)=O)C(O)=O

> <pd_targets>
{ABCC2,HMGB1,HSD11B1,HSD11B2,SLCO1B3,SLCO1B1,SLCO1B2,TNF,CASP3,LPL}

> <pathway_gtopdb>
{Transporter,"Unclassified protein",Enzyme,"Secreted protein","Primary active transporter",Protease,Oxidoreductase,"Electrochemical transporter",Hydrolase,"ATP-binding cassette","Cysteine protease","S
LC superfamily of solute carriers","ABCC subfamily","Cysteine protease CA clan","SLC21/SLCO family of organic anion transporting polypeptides","Cysteine protease CD clan","Cysteine protease C1A family
","Cysteine protease C14 family","Cysteine protease C14A subfamily"}

> <pathway_chembl>
{Transporters,Enzymes,"ATP-binding cassette transporter family","1.-.-.- Oxidoreductases","SLC superfamily of solute carriers","Peptidases and proteinases","ABCC subfamily","SLCO family of organic ani
on transporting polypeptides","CD: Cysteine (C) Peptidases","C14: Caspase"}

> <pathway_reactome>
{Disease,"Immune System",Metabolism,"Programmed Cell Death","Disorders of transmembrane transporters","Innate Immune System","Metabolism of lipids","Cytokine Signaling in Immune system",Apoptosis,"Met
abolism of vitamins and cofactors","ABC transporter disorders","Toll-like Receptor Cascades","Metabolism of steroids","Signaling by Interleukins","Intrinsic Pathway for Apoptosis","Metabolism of fat-s
oluble vitamins","Defective ABCC2 causes DJS","Toll Like Receptor 5 (TLR5) Cascade","Metabolism of steroid hormones","Bile acid and bile salt metabolism","Interleukin-10 signaling","Apoptotic factor-m
ediated response","Retinoid metabolism and transport","MyD88 cascade initiated on plasma membrane","Glucocorticoid biosynthesis","Recycling of bile acids and salts","Cytochrome c-mediated apoptotic re
sponse","TAK1 activates NFkB by phosphorylation and activation of IKKs complex","Activation of caspases through apoptosome-mediated cleavage"}

> <broad_targets>
{HSD11B1,HSD11B2,SLCO1B1,SLCO1B3}

> <broad_moa>
{"thrombin inhibitor"}

> <synonyms>
{C42H62O16.NH3,"Ammonium glycyrrhizate","AMMONIUM GLYCYRRHIZINATE","Glycyrrhizic acid ammonium salt","Monoammonium glycyrrhizinate","Monoammonium glycyrrhizate",53956-04-0,53956040,"Glycyrrhizic acid,
 monoammonium salt","Ammoniated glycyrrhizin",UNII-3VRD35U26,UNII3VRD35U26,S2376,"Ammonium Glycyrrhizinate"}

> <pdid>
PD000479

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{71774887,62074,44630310}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 24 29  0  0  1  0            999 V2000
    5.6965   -2.0612    0.0000 C   0  0
    4.2689   -2.5217    0.0000 C   0  0
    3.1600   -1.5200    0.0000 C   0  0  2  0  0  0
    2.7800   -0.3500    0.0000 C   0  0  1  0  0  0
    3.8392    0.7121    0.0000 O   0  0
    1.6300    0.0200    0.0000 N   0  0
    0.7500   -0.9200    0.0000 C   0  0
    1.0300   -2.0400    0.0000 C   0  0
    1.9300   -1.2500    0.0000 C   0  0
    1.9600    2.4200    0.0000 C   0  0
   -0.6500    2.5000    0.0000 C   0  0
   -1.6235    3.6412    0.0000 O   0  0
   -0.8900    0.6300    0.0000 C   0  0  1  0  0  0
    0.0000    1.5900    0.0000 C   0  0
    1.2500    1.2800    0.0000 C   0  0  2  0  0  0
   -0.5100   -0.5900    0.0000 C   0  0  1  0  0  0
   -1.5800   -1.3600    0.0000 N   0  0
   -1.6039   -2.8598    0.0000 C   0  0
   -2.6200   -0.5600    0.0000 C   0  0
   -3.9200   -0.8600    0.0000 C   0  0
   -4.8400    0.1200    0.0000 C   0  0
   -4.4200    1.3400    0.0000 C   0  0
   -3.0900    1.6300    0.0000 C   0  0
   -2.2100    0.6300    0.0000 C   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  3  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  6
 15 14  1  1
 15  6  1  0
 15 10  1  0
 13 16  1  0
 16  7  1  6
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 13  1  0
 24 19  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24716

> <plate>
PLATE 016

> <well>
G9

> <supplier_cmpd_name>
Ajmaline

> <ctcr_id>
6783

> <supplier_cmpd_id>
T4550

> <smiles>
CC[C@@H]1[C@@H](O)N2C3CC1C4C(O)[C@@]5(C[C@H]24)[C@H]3N(C)c6ccccc56

> <pd_targets>
{SCN5A,AMPC,KMT2A,MEN1,CACNA1C,CACNA1D,CACNA1F,CACNA1S,SCN10A,SCN11A,SCN1A,SCN2A,SCN3A,SCN4A,SCN7A,SCN8A,SCN9A,KCNH2,CYP2D6}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Epigenetic regulator","Voltage-gated ion channel",Hydrolase,Reader,"Cytochrome P450","Voltage-gated sodium channel",Bromodomain,"Voltage-gated calcium channel","Potassium channe
ls","Cytochrome P450 family 2","Voltage-gated potassium channel","Cytochrome P450 family 2D","Cytochrome P450 2D6"}

> <pathway_chembl>
{"Ion channels",Enzymes,"Voltage-gated ion channels","Cytochrome P450","Voltage-gated sodium channels","Potassium channels","CYP2 family: drug metabolising subset","Voltage-gated calcium channels","Vo
ltage-gated potassium channels"}

> <pathway_reactome>
{"Developmental Biology","Muscle contraction",Metabolism,"Nervous system development","Cardiac conduction","Biological oxidations","Axon guidance","Phase 3 - rapid repolarisation","Phase I - Functiona
lization of compounds","L1CAM interactions","Cytochrome P450 - arranged by substrate type","NCAM signaling for neurite out-growth","Interaction between L1 and Ankyrins",Xenobiotics,"NCAM1 interactions
","CYP2E1 reactions"}

> <broad_targets>
{}

> <broad_moa>
{"sodium channel blocker"}

> <synonyms>
{LSM-21654,LSM21654,BSPBio_001720,BSPBio001720,BSPBio-001720,"BSPBio 001720",SPECTRUM1500656,MEGxp0_001517,MEGxp0001517,MEGxp0-001517,"MEGxp0 001517",CHEMBL3039338,ACon0_000526,ACon0000526,ACon0-00052
6,"ACon0 000526",ACon1_002121,ACon1002121,ACon1-002121,"ACon1 002121",CHEBI:110205,HMS1921O19,Pharmakon1600-01500656,Pharmakon160001500656,NSC757409,CCG-213770,CCG213770,NSC-757409,SBI-0207035.P001,SB
I0207035.P001,AB01563188_01,AB0156318801,AB01563188-01,"AB01563188 01",BRD-A48300215-001-03-0,BRDA48300215001030,Q27189586,T4550,1500656,Ajmaline,AJMALINE}

> <pdid>
PD001653

> <targets>
{}

> <classes>
{"& PAF blocker","antiarrhythmic (Class Ia): inhibits glucose uptake by mitochondria"}

> <pubchem_cids>
{16667686}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -3.3909   -2.8741    0.0000 C   0  0
   -2.9281   -4.3009    0.0000 O   0  0
   -2.8541   -0.3192    0.0000 O   0  0
   -2.5973    1.5031    0.0000 O   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8916    3.7585    0.0000 C   0  0
   -3.8864    5.2585    0.0000 C   0  0
   -2.5847    6.0040    0.0000 C   0  0
   -1.2883    5.2495    0.0000 C   0  0
   -1.2935    3.7495    0.0000 O   0  0
    0.0156    5.9927    0.0000 C   0  0
    1.3109    5.2364    0.0000 O   0  0
   -2.5796    7.5040    0.0000 O   0  0
   -5.1828    6.0130    0.0000 O   0  0
   -5.1932    3.0130    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13  9  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
  8 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 22 24  1  0
 24 25  1  0
 21 26  1  0
 20 27  1  0
 19 28  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24718

> <plate>
PLATE 016

> <well>
G11

> <supplier_cmpd_name>
Gardenoside

> <ctcr_id>
13005

> <supplier_cmpd_id>
T3S2296

> <smiles>
COC(=O)C1=COC(C2C1C=CC2(CO)O)OC3C(C(C(C(O3)CO)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Gardenoside,cid_100058,cid100058,cid-100058,"cid 100058",MEGxp0_001384,MEGxp0001384,MEGxp0-001384,"MEGxp0 001384",CHEMBL1482711,ACon1_001280,ACon1001280,ACon1-001280,"ACon1 001280",BDBM82854,HMS2271C
15,MCULE-6918228813,MCULE6918228813,NCGC00169504-01,NCGC0016950401,NCGC00169504-02,NCGC0016950402,DB-046471,DB046471,BRD-A68893958-001-01-4,BRDA68893958001014,MLS000877010,24512-62-7,24512627,SMR00044
0681,T3S2296}

> <pdid>
PD125716

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{100058}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
   -2.2720   -3.9206    0.0000 C   0  0
   -1.1263   -2.9524    0.0000 C   0  0
   -1.2362   -1.4565    0.0000 C   0  0
    0.0000   -0.7500    0.0000 C   0  0
    1.3000   -2.2500    0.0000 C   0  0
    0.3304   -3.3102    0.0000 C   0  0
    0.7659   -4.7456    0.0000 O   0  0
    2.6000   -1.5000    0.0000 C   0  0
    3.9000   -2.2500    0.0000 C   0  0
    3.9000   -3.7500    0.0000 C   0  0
    5.2000   -1.5000    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 C   0  0
    5.2065    1.5006    0.0000 C   0  0
    5.9714    2.7909    0.0000 C   0  0
    5.9726    0.2111    0.0000 C   0  0
    2.6000    3.0000    0.0000 C   0  0
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.2369    0.4005    0.0000 O   0  0
    0.0011    3.0002    0.0000 C   0  0
    6.4989   -2.2502    0.0000 O   0  0
    2.6000   -0.5000    0.0000 O   0  0
   -0.9524    0.4088    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 13  1  0
 15 16  1  0
 15 17  1  0
 14 18  1  0
 18 19  2  3
 19 20  1  0
 20  4  1  0
 20 21  2  0
 19 22  1  0
 11 23  1  0
  8 24  1  0
  4 25  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24719

> <plate>
PLATE 016

> <well>
H2

> <supplier_cmpd_name>
7-beta-Hydroxylathyrol

> <ctcr_id>
12860

> <supplier_cmpd_id>
T2S2018

> <smiles>
CC1CC2(C(C1O)C(C(=C)C(CC3C(C3(C)C)C=C(C2=O)C)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BETAHYDROXYLATHYRO,7-beta-Hydroxylathyrol,7betaHydroxylathyrol,34208-98-5,34208985,7(c)micro-Hydroxylathyrol,7(c)microHydroxylathyrol,BCP11005,"7beta-Hydroxylathyrol;7-Hydroxylathyrol; 7-beta-Hydroxy
lathyrol","7betaHydroxylathyrol;7Hydroxylathyrol; 7betaHydroxylathyrol",T2S2018}

> <pdid>
PD071315

> <targets>
{P-gp?(P-glycoprotein)}

> <classes>
{Neuroscience}

> <pubchem_cids>
{73820869}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8983   -0.7459    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10  4  1  0
 10 11  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24720

> <plate>
PLATE 016

> <well>
H3

> <supplier_cmpd_name>
2,4-Dihydroxypyrimidine-5-carboxylic acid

> <ctcr_id>
13817

> <supplier_cmpd_id>
T4711

> <smiles>
OC(=O)c1cnc(O)nc1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"2,4Dihydroxypyrimidine5carboxylic acid",23945-44-0,23945440,"Uracil 5-carboxylic acid","Uracil 5carboxylic acid","Uracil-5-carboxylic acid","Uracil5carboxylic acid","Isoorotic acid",5-Carboxyuracil,
5Carboxyuracil,"2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid","2,4dioxo1,2,3,4tetrahydropyrimidine5carboxylic acid",59299-01-3,59299013,2,"4-Dihydroxy-5-pyrimidinecarboxylic aci","4Dihydro
xy5pyrimidinecarboxylic aci",T4711,"2,4-Dihydroxypyrimidine-5-carboxylic acid"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{90301}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 23 26  0  0  0  0            999 V2000
   -4.3986    1.5905    0.0000 C   0  0
   -4.3986    0.0905    0.0000 C   0  0
   -5.5751    0.7964    0.0000 C   0  0
   -6.7517    0.0905    0.0000 C   0  0
   -6.7517   -1.2490    0.0000 C   0  0
   -5.5751   -1.9187    0.0000 C   0  0
   -4.3986   -1.2490    0.0000 C   0  0
   -3.2220   -1.9187    0.0000 C   0  0
   -2.0273   -1.2490    0.0000 C   0  0
   -2.0273    0.0905    0.0000 C   0  0
   -3.2220    0.7964    0.0000 C   0  0
   -3.2220    2.1540    0.0000 C   0  0
   -2.0273    2.8238    0.0000 C   0  0
   -0.8507    2.1540    0.0000 C   0  0
   -0.8507    0.7964    0.0000 C   0  0
    1.0137    1.0137    0.0000 C   0  0
    2.4564    1.4243    0.0000 C   0  0
    0.0000   -0.9956    0.0000 C   0  0
   -1.6132    0.8623    0.0000 O   0  0
   -4.2577   -2.6360    0.0000 C   0  0
   -6.8751   -2.6263    0.0000 C   0  0
   -8.1744   -1.8768    0.0000 O   0  0
   -6.8749   -4.1263    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  2  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
 18 10  1  0
 14 19  1  0
  6 20  1  0
  6 21  1  0
 21 22  2  0
 21 23  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24721

> <plate>
PLATE 016

> <well>
H4

> <supplier_cmpd_name>
Steviol

> <ctcr_id>
13818

> <supplier_cmpd_id>
T2S1837

> <smiles>
CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)O)(C)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{471-80-7,471807,"471 80 7","KAUR-16-EN-18-OIC ACID, 13-HYDROXY-","KAUR16EN18OIC ACID, 13HYDROXY","KAUR 16 EN 18 OIC ACID, 13 HYDROXY",SCHEMBL149234,NSC226902,AKOS015896783,"13-Hydroxy-Kaur-16-en-18-o
ic acid","13HydroxyKaur16en18oic acid","13 Hydr",T2S1837,Steviol}

> <pdid>
PD014855

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{313280}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 21 24  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.9306    2.9571    0.0000 C   0  0
   -2.0568    4.1751    0.0000 C   0  0
   -2.6757    5.5414    0.0000 C   0  0
   -1.8018    6.7606    0.0000 O   0  0
   -4.1685    5.6887    0.0000 C   0  0
   -4.7873    7.0551    0.0000 O   0  0
   -5.0423    4.4695    0.0000 C   0  0
   -4.4234    3.1044    0.0000 C   0  0
   -5.0247    1.7302    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.2621    0.1279    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  7  1  0
 14 15  1  0
 15 16  1  0
 16  6  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20  5  1  0
 20 21  2  0
 21  2  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24722

> <plate>
PLATE 016

> <well>
H5

> <supplier_cmpd_name>
Brazilin

> <ctcr_id>
2269

> <supplier_cmpd_id>
T6S1784

> <smiles>
Oc1ccc2C3c4cc(O)c(O)cc4CC3(O)COc2c1

> <pd_targets>
{HPGD,THRB,HSD17B10,ALDH1A1,ALOX15,MAPK1,CYP3A4,KMT2A,MEN1,KDM4E,MAZF,MAPT,PSIP1,RORC,ALD}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Epigenetic regulator","Other cytosolic protein","Unclassified protein","Nuclear receptor",Oxidoreductase,Kinase,"Cytochrome P450",Reader,Eraser,"Nuclear hormone recepto
r subfamily 1","Protein Kinase","Cytochrome P450 family 3",Bromodomain,"Lysine demethylase","Nuclear hormone receptor subfamily 1 group A","CMGC protein kinase group","Cytochrome P450 family 3A","Jumo
nji domain-containing","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group A member 2","CMGC protein kinase MAPK family","Cytochrome P450 3A4","Nuclear hormone r
eceptor subfamily 1 group F member 3","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Eicosanoid turnover","Nuclear hormone receptors","Kinases (EC 2.7.x.x)","Cytochrome P450","Chromatin modifying enzymes","Prostaglandin synthases","1A. Thyroid hormone receptors",Li
poxygenases,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP3 family","1.14.11.- Histone demethylases","1F. Retinoic acid-related orphans","Mitogen-activated protein kinases (MAP kinases)","ERK su
bfamily"}

> <pathway_reactome>
{Metabolism,"Metabolism of proteins","Immune System","Neuronal System",Disease,"Gene expression (Transcription)","Metabolism of lipids","Post-translational protein modification","Metabolism of amino a
cids and derivatives","Biological oxidations","Innate Immune System","Transmission across Chemical Synapses","Infectious disease","RNA Polymerase II Transcription","Biosynthesis of specialized proreso
lving mediators (SPMs)",SUMOylation,"Branched-chain amino acid catabolism","Phase I - Functionalization of compounds","Toll-like Receptor Cascades","Neurotransmitter receptors and postsynaptic signal 
transmission","HIV Infection","Generic Transcription Pathway","Biosynthesis of DHA-derived SPMs","SUMO E3 ligases SUMOylate target proteins","Ethanol oxidation","Biosynthesis of DPA-derived SPMs","Tol
l Like Receptor 5 (TLR5) Cascade","Activation of NMDA receptors and postsynaptic events","HIV Life Cycle","Transcriptional regulation by RUNX3","Biosynthesis of D-series resolvins","SUMOylation of int
racellular receptors","Biosynthesis of DPAn-3 SPMs","MyD88 cascade initiated on plasma membrane","Biosynthesis of maresins","Post NMDA receptor activation events","Early Phase of HIV Life Cycle","RUNX
3 Regulates Immune Response and Cell Migration","Biosynthesis of DPAn-3-derived protectins and resolvins","MAP kinase activation","Biosynthesis of maresin-like SPMs","Activation of AMPK downstream of 
NMDARs","Integration of provirus","MAPK targets/ Nuclear events mediated by MAP kinases","2-LTR circle formation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Brasilin,474-07-7,474077,Superbresiline,"Hypernic extract","Limawood extract",MLS002638060,"Pernambuco extract",NSC8661,BRASILINE,"7,11b-dihydro-6H-indeno(2,1-c)chromene-3,6a,9,10-tetrol","7,11bdihyd
ro6Hindeno(2,1c)chromene3,6a,9,10tetrol",SMR001547554,7,11b-dihydro-6H-indeno(2,11bdihydro6Hindeno(2,1-c)(1)benzopyran,1c)(1)benzopyran,T6S1784,200012,BRAZILIN,Brazilin}

> <pdid>
PD002241

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{222515}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 42 47  0  0  0  0            999 V2000
    6.4870   -5.2597    0.0000 C   0  0
    6.4915   -3.7597    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -3.0008    0.0000 C   0  0
   -1.3002   -3.7529    0.0000 C   0  0
   -1.3026   -5.2529    0.0000 C   0  0
   -2.6028   -6.0009    0.0000 C   0  0
   -3.9007   -5.2488    0.0000 C   0  0
   -3.8983   -3.7488    0.0000 C   0  0
   -5.2015   -5.9971    0.0000 C   0  0
   -5.2064   -7.4972    0.0000 C   0  0
   -6.5078   -8.2431    0.0000 C   0  0
   -6.5126   -9.7431    0.0000 O   0  0
   -7.8045   -7.4889    0.0000 C   0  0
   -9.1059   -8.2348    0.0000 C   0  0
  -10.4025   -7.4807    0.0000 C   0  0
  -10.3978   -5.9807    0.0000 C   0  0
   -9.0964   -5.2348    0.0000 C   0  0
   -7.7997   -5.9890    0.0000 C   0  0
   -6.4983   -5.2431    0.0000 O   0  0
  -11.6944   -5.2266    0.0000 O   0  0
   -9.1106   -9.7348    0.0000 O   0  0
    0.0023   -3.0073    0.0000 O   0  0
    1.2990   -3.7613    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  6  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15  9  1  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 13  1  0
 19 20  1  0
 17 21  1  0
 16 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  3
 27 22  1  0
 26 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  2  3
 33 34  1  0
 34 35  2  3
 35 36  1  0
 36 37  2  3
 37 32  1  0
 37 38  1  0
 38 28  1  0
 35 39  1  0
 33 40  1  0
 23 41  1  0
 41 42  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24723

> <plate>
PLATE 016

> <well>
H6

> <supplier_cmpd_name>
ISOGINKGETIN

> <ctcr_id>
12903

> <supplier_cmpd_id>
T4S21320

> <smiles>
COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)OC

> <pd_targets>
{HBB,CYP3A4,HSD17B10,BACE1,LMNA,APP,MAPT}

> <pathway_gtopdb>
{"Secreted protein",Enzyme,"Other nuclear protein","Membrane receptor","Other cytosolic protein","Cytochrome P450",Oxidoreductase,Protease,"Cytochrome P450 family 3","Aspartic protease","Cytochrome P4
50 family 3A","Aspartic protease AA clan","Cytochrome P450 3A4","Aspartic protease A1A subfamily"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","Peptidases and proteinases","CYP3 family","AA: Aspartic (A) Peptidases","A1: Pepsin"}

> <pathway_reactome>
{"Immune System",Metabolism,"Metabolism of proteins","Cell Cycle","Neuronal System","Innate Immune System","Metabolism of lipids","Metabolism of amino acids and derivatives","Amyloid fiber formation",
Mitotic,"Transmission across Chemical Synapses","Neutrophil degranulation","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain amino acid catabolism","M Phase","Toll-like Recep
tor Cascades","Neurotransmitter receptors and postsynaptic signal transmission","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","Toll Like Receptor 5 (TLR5) Cascade","Activation of
 NMDA receptors and postsynaptic events","Biosynthesis of maresins","Mitotic Anaphase","MyD88 cascade initiated on plasma membrane","Post NMDA receptor activation events","Biosynthesis of maresin-like
 SPMs","Nuclear Envelope (NE) Reassembly","TAK1 activates NFkB by phosphorylation and activation of IKKs complex","Activation of AMPK downstream of NMDARs","Initiation of Nuclear Envelope (NE) Reforma
tion"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Isoginkgetin,548-19-6,548196,iso-ginkgetin,isoginkgetin,"4',4'''-Dimethylamentoflavone","4',4'''Dimethylamentoflavone",CHEBI:79087,Spectrum_000406,Spectrum000406,Spectrum-000406,"Spectrum 000406",Spe
cPlus_000433,SpecPlus000433,SpecPlus-000433,"SpecPlus 000433",Spectrum2_000302,Spectrum2000302,Spectrum2-000302,"Spectrum2 000302",Spectrum3_001112,Spectrum3001112,Spectrum3-001112,"Spectrum3 001112",
Spectrum4_001945,Spectrum4001945,Spectrum4-001945,"Spectrum4 001945",Spectrum5_000819,Spectrum5000819,Spectrum5-000819,"Spectrum5 000819",BSPBio_002844,BSPBio002844,BSPBio-002844,"BSPBio 002844",KBioG
R_002352,KBioGR002352,KBioGR-002352,"KBioGR 002352",KBioSS_000886,KBioSS000886,KBioSS-000886,"KBioSS 000886",DivK1c_006529,DivK1c006529,DivK1c-006529,"DivK1c 006529",SPBio_,SPBio,SPBio-,T4S21320,ISOGI
NKGETIN}

> <pdid>
PD080487

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5318569}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 21 24  0  0  0  0            999 V2000
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  4  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13  7  1  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 14  1  0
 19 20  1  0
 20 21  2  3
 21 11  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24724

> <plate>
PLATE 016

> <well>
H7

> <supplier_cmpd_name>
alpha-Naphthoflavone

> <ctcr_id>
13622

> <supplier_cmpd_id>
T2O2744

> <smiles>
C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C4=CC=CC=C4C=C3

> <pd_targets>
{CYP1B1,CYP1A1,CYP1A2,CYP19A1,CYP2C9,HSD17B10,ALDH1A1,ADORA2A,MAPT,CYP2B6,UGT1A4,TSHR,TP53,CYP3A4,AHR,ADORA1,KDM4E,UGT1A6,MAPK1,LEF,CYP2C19,UGT1A1,FFP,HPGD,CYP3A6,CEL,CYP2D6,PDE5A,TBXAS1,TACR2,ABCB1,P
RKDC,ABCC1,ABCG2}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Other cytosolic protein","Transcription factor","Epigenetic regulator",Transporter,"Cytochrome P450",Oxidoreductase,"Family A G protein-coupled receptor",Transferase,Prote
ase,Eraser,Kinase,Hydrolase,Phosphodiesterase,"Primary active transporter","Cytochrome P450 family 1","Cytochrome P450 family 19","Cytochrome P450 family 2","Small molecule receptor (family A GPCR)","
Peptide receptor (family A GPCR)","Cysteine protease","Cytochrome P450 family 3","Lysine demethylase","Protein Kinase","Metallo protease","Phosphodiesterase 5","Cytochrome P450 family 5","ATP-binding 
cassette","Cytochrome P450 family 1B","Cytochrome P450 family 1A","Cytochrome P450 family 19A","Cytochrome P450 family 2C","Nucleotide-like receptor (family A GPCR)","Cytochrome P450 family 2B","Glyco
hormone receptor","Cysteine protease CA clan","Cytochrome P450 family 3A","Jumonji domain-containing","CMGC protein kinase group","Metallo protease MAE clan","Cytochrome P450 family 2D","Phosphodieste
rase 5A","Cytochrome P450 family 5A","Short peptide receptor (family A GPCR)","ABCB subfamily","Atypical protein kinase group","ABCC subfamily","ABCG subfamily","Cytochrome P450 1B1","Cytochrome P450 
1A1","Cytochrome P450 19A1","Cytochrome P450 2C9","Adenosine receptor","Cytochrome P450 2B6","Cysteine protease C1A family","Cytochrome P450 3A4","CMGC protein kinase MAPK family","Metallo protease M3
4 family","Cytochrome P450 2C19","Cytochrome P450 3A6","Cytochrome P450 2D6","Cytochrome P450 5A1","Neurokinin receptor","Atypical protein kinase PIKK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets",Transporters,"Cytochrome P450","G protein-coupled receptors","Aryl hydrocarbon receptor","Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","UDP glucuronos
yltransferases (UGT)","Eicosanoid turnover","Cyclic nucleotide turnover/signalling","ATP-binding cassette transporter family","CYP1 family",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","CYP2 family: d
rug metabolising subset","Adenosine receptors","Glycoprotein hormone receptors","CYP3 family","1.14.11.- Histone demethylases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Prostaglandin synthases"
,Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)",CYP5,"CYP7 and CYP8 families","Tachykinin receptors","ABCB subfamily",Atypical,"ABCC subfamily","ABCG subfamily","Mitogen-activated protein kinases
 (MAP kinases)","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","ERK subfamily","Other PIKK family kinases"}

> <pathway_reactome>
{Metabolism,Disease,"Neuronal System","Cell Cycle","Signal Transduction","Immune System",Hemostasis,"Biological oxidations","Metabolism of amino acids and derivatives","Infectious disease","Transmissi
on across Chemical Synapses","Diseases of metabolism","Cell Cycle Checkpoints","Metabolism of lipids","Signaling by GPCR","Innate Immune System","Platelet homeostasis","Abacavir transport and metaboli
sm","Phase I - Functionalization of compounds","Branched-chain amino acid catabolism","Leishmania infection","Neurotransmitter receptors and postsynaptic signal transmission","Metabolic disorders of b
iological oxidation enzymes","G1/S DNA Damage Checkpoints","Biosynthesis of specialized proresolving mediators (SPMs)","GPCR ligand binding","Phase II - Conjugation of compounds","Toll-like Receptor C
ascades","Uptake and actions of bacterial toxins","Nitric oxide stimulates guanylate cyclase","Abacavir transmembrane transport","Cytosolic sensors of pathogen-associated DNA","Fatty acid metabolism",
"Cytochrome P450 - arranged by substrate type","Ethanol oxidation","Leishmania parasite growth and survival","Activation of NMDA receptors and postsynaptic events","Defective UGT1A4 causes hyperbiliru
binemia","p53-Dependent G1/S DNA damage checkpoint","Biosynthesis of DHA-derived SPMs","Class A/1 (Rhodopsin-like receptors)",Glucuronidation,"Toll Like Receptor 5 (TLR5) Cascade","Uptake and function
 of anthrax toxins","Defective UGT1A1 causes hyperbilirubinemia","cGMP effects","STING mediated induction of host immune responses","Arachidonic acid metabolism","Endogenous sterols",Xenobiotics,"Anti
-inflammatory response favouring Leishmania parasite infection","Post NMDA receptor activation events","p53-Dependent G1 DNA Damage Response","Biosynthesis of maresins","Nucleotide-like (purinergic) r
eceptors","MyD88 cascade initiated on plasma membrane","Biosynthesis of D-series resolvins",Eicosanoids,"Peptide ligand-binding receptors","IRF3-mediated induction of type I IFN","Synthesis of Leukotr
ienes (LT) and Eoxins (EX)","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","CYP2E1 reactions","ADORA2B mediated anti-inflammatory cytokines production","Activation of AMPK downstre
am of NMDARs","Stabilization of p53","Biosynthesis of maresin-like SPMs","Adenosine P1 receptors","MAP kinase activation","Tachykinin receptors bind tachykinins","Autodegradation of the E3 ubiquitin l
igase COP1","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{LPHANAPHTHOFLAVON,alpha-Naphthoflavone,alphaNaphthoflavone,"7,8-Benzoflavone","7,8Benzoflavone",604-59-1,604591,2-Phenyl-4H-benzo(h)chromen-4-one,2Phenyl4Hbenzo(h)chromen4one,alpha-Naphthylflavone,al
phaNaphthylflavone,2-phenylbenzo(h)chromen-4-one,2phenylbenzo(h)chromen4one,Benzo(h)flavone,"4H-Naphtho(1,2-b)pyran-4-one, 2-phenyl-","4HNaphtho(1,2b)pyran4one, 2phenyl","7,8-BF","7,8BF",2-Phenyl-benz
o(h)chromen-4-one,2Phenylbenzo(h)chromen4one,T2O2744}

> <pdid>
PD005171

> <targets>
{Aromatase}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{11790}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 21 25  0  0  0  0            999 V2000
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.9815   -3.8184    0.0000 C   0  0
   -2.3518   -3.2082    0.0000 C   0  0
   -2.5085   -1.7165    0.0000 C   0  0
   -3.8925   -1.1379    0.0000 O   0  0
   -3.5653   -4.0899    0.0000 O   0  0
   -3.7124    4.0029    0.0000 O   0  0
   -3.1023    5.3733    0.0000 C   0  0
   -1.6105    5.2165    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10  5  1  0
 10 11  1  0
 11 12  1  0
 12  3  1  0
 12 13  1  0
 13  1  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 16 17  1  0
 15 18  1  0
  8 19  1  0
 19 20  1  0
 20 21  1  0
 21  7  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24725

> <plate>
PLATE 016

> <well>
H8

> <supplier_cmpd_name>
Dihydrolycorine

> <ctcr_id>
13019

> <supplier_cmpd_id>
T3S1729

> <smiles>
C1CN2CC3=CC4=C(C=C3C5C2C1CC(C5O)O)OCO4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Lycorine, dihydro-","Lycorine, dihydro","LYCORINE, DIHYDRO",MCULE-3609746722,MCULE3609746722,FT-0776442,FT0776442,T3S1729,Dihydrolycorine}

> <pdid>
PD121653

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{493965}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -3.8976    0.7553    0.0000 C   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8926    3.7566    0.0000 O   0  0
   -1.2948    3.7516    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11  6  1  0
 10 12  1  0
  5 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24726

> <plate>
PLATE 016

> <well>
H9

> <supplier_cmpd_name>
DihydroarteMisinic acid

> <ctcr_id>
12987

> <supplier_cmpd_id>
THS1455

> <smiles>
CC1CCC(C2C1CCC(=C2)C)C(C)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Dihydroqinghao acid",BCP10280,THS1455,"DihydroarteMisinic acid"}

> <pdid>
PD088136

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{13919176}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 56 60  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 C   0  0  2  0  0  0
   -6.4939   -0.7591    0.0000 O   0  0
   -7.7903   -1.5136    0.0000 C   0  0  2  0  0  0
   -7.7820   -3.0144    0.0000 C   0  0
   -6.4786   -3.7585    0.0000 O   0  0
   -6.4704   -5.2593    0.0000 C   0  0  2  0  0  0
   -7.7668   -6.0139    0.0000 O   0  0
   -7.7616   -7.5139    0.0000 C   0  0  2  0  0  0
   -9.0603   -8.2662    0.0000 C   0  0
  -10.3608   -7.5189    0.0000 O   0  0
   -6.4599   -8.2594    0.0000 C   0  0  1  0  0  0
   -6.4547   -9.7594    0.0000 O   0  0
   -5.1635   -7.5048    0.0000 C   0  0  2  0  0  0
   -3.8619   -8.2503    0.0000 O   0  0
   -5.1687   -6.0049    0.0000 C   0  0  1  0  0  0
   -3.8723   -5.2504    0.0000 O   0  0
   -9.0919   -0.7681    0.0000 C   0  0  1  0  0  0
  -10.3875   -1.5257    0.0000 O   0  0
  -10.3802   -3.0265    0.0000 C   0  0
   -9.0773   -3.7697    0.0000 O   0  0
  -11.6758   -3.7841    0.0000 C   0  0
  -11.6685   -5.2849    0.0000 C   0  0
  -12.9641   -6.0425    0.0000 C   0  0
  -12.9589   -7.5425    0.0000 C   0  0
  -14.2554   -8.2970    0.0000 C   0  0
  -15.5570   -7.5515    0.0000 C   0  0
  -16.8534   -8.3060    0.0000 O   0  0
  -15.5622   -6.0515    0.0000 C   0  0
  -16.8639   -5.3061    0.0000 O   0  0
  -14.2658   -5.2970    0.0000 C   0  0
   -9.0971    0.7319    0.0000 C   0  0  2  0  0  0
  -10.4010    1.4751    0.0000 O   0  0
  -11.6971    0.7184    0.0000 C   0  0  2  0  0  0
  -11.6868   -0.7817    0.0000 O   0  0
  -12.9806   -1.5406    0.0000 C   0  0  1  0  0  0
  -12.9702   -3.0406    0.0000 C   0  0
  -14.2848   -0.7996    0.0000 C   0  0  2  0  0  0
  -15.5786   -1.5586    0.0000 O   0  0
  -14.2952    0.7003    0.0000 C   0  0  1  0  0  0
  -15.5994    1.4413    0.0000 O   0  0
  -13.0013    1.4593    0.0000 C   0  0  1  0  0  0
  -13.0118    2.9592    0.0000 O   0  0
   -7.8007    1.4864    0.0000 C   0  0  1  0  0  0
   -7.8059    2.9863    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10  9  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  6
 13 14  1  0
 15 14  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  1
 18 19  1  0
 17 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  1
 22 24  1  0
 24 15  1  0
 24 25  1  6
 12 26  1  0
 26 27  1  1
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  2  0
 39 32  1  0
 26 40  1  0
 40 41  1  6
 42 41  1  6
 42 43  1  0
 43 44  1  0
 44 45  1  1
 44 46  1  0
 46 47  1  6
 46 48  1  0
 48 49  1  1
 48 50  1  0
 50 42  1  0
 50 51  1  1
 40 52  1  0
 52 10  1  0
 52 53  1  1
  6 54  1  0
 54 55  2  0
 55  3  1  0
 55 56  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24727

> <plate>
PLATE 016

> <well>
H10

> <supplier_cmpd_name>
Cistanoside A

> <ctcr_id>
12885

> <supplier_cmpd_id>
T5S0285

> <smiles>
COc1ccc(CCO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)\C=C\c3ccc(O)c(O)c3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AKOS037514590,ZINC255236195,T5S0285,"Cistanoside A"}

> <pdid>
PD124291

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{102004878}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  6  5  0  0  1  0            999 V2000
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0  1  0  0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0  1  0  0  0
    2.6000   -1.5000    0.0000 C   0  0
    3.8993    0.7496    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  2  4  1  0
  4  5  1  6
  4  6  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24728

> <plate>
PLATE 016

> <well>
H11

> <supplier_cmpd_name>
(2R,3R)-(-)-2,3-Butanediol

> <ctcr_id>
13819

> <supplier_cmpd_id>
T4751

> <smiles>
C[C@@H](O)[C@@H](C)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"(2R,3R)-butane-2,3-diol","(2R,3R)butane2,3diol",24347-58-8,24347588,"(R,R)-2,3-butanediol","(R,R)2,3butanediol","(2R,3R)-(-)-2,3-Butanediol","(2R,3R)()2,3Butanediol","(R,R)-Butane-2,3-diol","(R,R)Bu
tane2,3diol","(2R,3R)-2,3-butanediol","(2R,3R)2,3butanediol","(R,R)-(-)-Butane-2,3-diol","(R,R)()Butane2,3diol","(R,R)-2,3-Butylene glycol","(R,R)2,3Butylene glycol","(R,R)-(-)-2,3-Butanediol","(R,R)(
)2,3Butanediol","D-(-)-2,3-Butanediol","D()2,3Butanediol",UNII-OR,UNIIOR,T4751}

> <pdid>
PD008349

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{225936}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 34 37  0  0  1  0            999 V2000
    1.6852   -0.3846    0.0000 O   0  0
    1.3514    1.0778    0.0000 C   0  0
    2.5242    2.0130    0.0000 O   0  0
    0.0000    1.7286    0.0000 C   0  0  2  0  0  0
   -1.3515    1.0777    0.0000 C   0  0  1  0  0  0
   -1.6852   -0.3847    0.0000 C   0  0  2  0  0  0
   -0.7500   -1.5574    0.0000 C   0  0  1  0  0  0
    0.7500   -1.5574    0.0000 C   0  0
   -1.2990   -2.9545    0.0000 C   0  0  2  0  0  0
   -0.6505   -4.3011    0.0000 C   0  0
   -1.7257   -5.3469    0.0000 C   0  0
   -3.0527   -4.6474    0.0000 C   0  0  1  0  0  0
   -2.7822   -3.1781    0.0000 C   0  0  1  0  0  0
   -3.7175   -2.0053    0.0000 C   0  0
   -3.1695   -0.6090    0.0000 C   0  0
   -4.2372   -3.5428    0.0000 C   0  0
   -4.4019   -5.2987    0.0000 C   0  0  2  0  0  0
   -5.6417   -4.4544    0.0000 C   0  0
   -4.5137   -6.7953    0.0000 C   0  0  1  0  0  0
   -5.8653   -7.4477    0.0000 C   0  0  2  0  0  0
   -5.9771   -8.9443    0.0000 C   0  0  1  0  0  0
   -7.3287   -9.5967    0.0000 C   0  0
   -7.4405  -11.0925    0.0000 C   0  0
   -8.5686   -8.7524    0.0000 C   0  0
   -4.7373   -9.7886    0.0000 C   0  0
   -7.1051   -6.6034    0.0000 O   0  0
   -3.2739   -7.6396    0.0000 O   0  0
   -2.5859    1.9323    0.0000 C   0  0
   -2.4702    3.4279    0.0000 C   0  0  2  0  0  0
   -1.1172    4.0754    0.0000 C   0  0  2  0  0  0
    0.1201    3.2275    0.0000 C   0  0
   -1.0015    5.5710    0.0000 O   0  0
   -3.7075    4.2758    0.0000 O   0  0
   -2.7497    0.5347    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  8  1  1  0
  7  9  1  0
  9 10  1  6
 10 11  1  0
 12 11  1  6
 12 13  1  0
 13  9  1  0
 13 14  1  0
 14 15  1  0
  6 15  1  6
 13 16  1  6
 12 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 21 25  1  6
 20 26  1  6
 19 27  1  6
  5 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  4 31  1  6
 30 32  1  1
 29 33  1  1
  5 34  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24729

> <plate>
PLATE 017

> <well>
A2

> <supplier_cmpd_name>
Brassinolide

> <ctcr_id>
13315

> <supplier_cmpd_id>
T3151

> <smiles>
O1C(=O)[C@@H]2[C@@]([C@@H]3[C@@H](C1)[C@@H]1CC[C@@H]([C@]1(CC3)C)[C@H](C)[C@@H]([C@H]([C@@H](C(C)C)C)O)O)(C[C@H]([C@H](C2)O)O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"(22S,23S)-epibrassinolide","(22S,23S)epibrassinolide",brassinosteroid,CHEMBL1801925,78821-42-8,78821428,T3151,Brassinolide}

> <pdid>
PD011934

> <targets>
{"plant growth modulator"}

> <classes>
{Others}

> <pubchem_cids>
{13039058}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 14 12  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 S   0  0
    1.3000   -0.7500    0.0000 O   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.5993    0.0004    0.0000 O   0  0
    5.1007    1.1258    0.0000 N   0  0
    6.4000    1.8754    0.0000 C   0  0
    7.7000    1.1254    0.0000 C   0  0
    9.0000    1.8754    0.0000 C   0  0
   10.2999    1.1254    0.0000 C   0  0
   11.5999    1.8754    0.0000 N   0  0
   12.8999    1.1254    0.0000 C   0  0
   14.1992    1.8750    0.0000 N   0  0
   12.8999   -0.3746    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  2  5  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24730

> <plate>
PLATE 017

> <well>
A3

> <supplier_cmpd_name>
Agmatine sulfate salt

> <ctcr_id>
13239

> <supplier_cmpd_id>
T4808

> <smiles>
OS(O)(=O)=O.NCCCCN=C(N)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Agmatine sulfate",2482-00-0,2482000,"1-(4-Aminobutyl)guanidine sulfate","1(4Aminobutyl)guanidine sulfate","1-Amino-4-guanidinobutane sulfate salt","1Amino4guanidinobutane sulfate salt","Agmatine sul
fate salt","(4-Aminobutyl)guanidinium sulphate","(4Aminobutyl)guanidinium sulphate","Agmatine  sulfate",UNII-RU0176QL8I,UNIIRU0176QL8I,Guanidine,(4-aminobutyl)-,(4aminobutyl),T4808}

> <pdid>

> <targets>
{"imidazoline receptor","NO synthase"}

> <classes>
{Others}

> <pubchem_cids>
{2794990}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  9  9  0  0  0  0            999 V2000
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6281   -2.2462    0.0000 C   0  0
   -1.0160   -3.6157    0.0000 O   0  0
   -3.1202   -2.0921    0.0000 O   0  0
    2.6401    0.8578    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  2  9  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24731

> <plate>
PLATE 017

> <well>
A4

> <supplier_cmpd_name>
cis-4-Hydroxy-D-proline

> <ctcr_id>
11347

> <supplier_cmpd_id>
T4712

> <smiles>
C1C(CNC1C(=O)O)O

> <pd_targets>
{SLC1A5}

> <pathway_gtopdb>
{Transporter}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{HYDROXYPROLI,4-hydroxyproline,4hydroxyproline,"4-hydroxypyrrolidine-2-carboxylic acid","4hydroxypyrrolidine2carboxylic acid",L-Hydroxyproline,LHydroxyproline,H-CIS-HYP-OH,HCISHYPOH,6912-67-0,6912670,
1-Hydroxy-L-proline,1HydroxyLproline,H-D-Hyp-OH,HDHypOH,CHEBI:20392,"Proline, 4-hydroxy-","Proline, 4hydroxy",MFCD00064319,cis-Hydroxyproline,cisHydroxyproline,"4-hydroxyproline zwitterion","4hydroxyp
roline zwitterion",L-Allohydroxyp,LAllohydroxyp,T4712,T2A2476,cis-4-Hydroxy-D-proline,L-Hydroxyprolin}

> <pdid>
PD051320

> <targets>
{"Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{825}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 28 26  0  0  1  0            999 V2000
   13.9458   -4.8544    0.0000 O   0  0
   11.4458   -4.8544    0.0000 Na  0  3
    8.9458   -4.8544    0.0000 Na  0  3
    6.4451   -1.8434    0.0000 O   0  0
    4.9531   -1.9978    0.0000 C   0  0  1  0  0  0
    3.9511   -0.8815    0.0000 C   0  0  1  0  0  0
    4.2566    0.5871    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0  1  0  0  0
    2.7343   -2.9815    0.0000 O   0  0
    4.2010   -3.2956    0.0000 C   0  0  2  0  0  0
    4.8054   -4.6666    0.0000 C   0  0
    3.9195   -5.8781    0.0000 O   0  0
    4.5250   -7.2514    0.0000 P   0  0
    6.0162   -7.4132    0.0000 O   0  5
    5.4109   -6.0410    0.0000 O   0  0
    3.6391   -8.4629    0.0000 O   0  0
    4.2445   -9.8362    0.0000 P   0  0
    5.7358   -9.9980    0.0000 O   0  0
    4.8503  -11.2085    0.0000 O   0  5
    3.3592  -11.0471    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  5  4  1  6
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  2  0
  8 21  1  1
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 21  1  0
 27 28  2  0
M  CHG  4   2   1   3   1  14  -1  19  -1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24732

> <plate>
PLATE 017

> <well>
A5

> <supplier_cmpd_name>
UDP disodium salt

> <ctcr_id>
12834

> <supplier_cmpd_id>
T4706

> <smiles>
O.[Na+].[Na+].O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP(O)([O-])=O)n1ccc(=O)[nH]c1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Uridine 5'-diphosphate disodium salt hydrate","Uridine 5'diphosphate disodium salt hydrate","Uridine-5'-diphosphate disodium salt hydrate","Uridine5'diphosphate disodium salt hydrate",27821-45-0,278
21450,AS-14062,AS14062,J90013,"Uridine 5'-diphosphate disodium salt hydrate, >=96.0 (HPLC)","Uridine 5'diphosphate disodium salt hydrate, >=96.0 (HPLC)",T4706,"UDP disodium salt"}

> <pdid>

> <targets>
{P2Y6,P2Y14}

> <classes>
{Neuroscience}

> <pubchem_cids>
{16218790}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 39 38  0  0  1  0            999 V2000
   14.0528    6.8378    0.0000 O   0  0
   11.5528    6.8378    0.0000 Na  0  3
    9.0528    6.8378    0.0000 Na  0  3
    3.8983   -0.7459    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 P   0  0
    2.6016    2.9971    0.0000 O   0  5
    1.3015    2.2494    0.0000 O   0  0
    1.3070    5.2502    0.0000 O   0  0
    2.6078    5.9988    0.0000 P   0  0
    3.9055    5.2465    0.0000 O   0  5
    2.6054    4.4988    0.0000 O   0  0
    2.6109    7.4996    0.0000 O   0  0
    3.9117    8.2482    0.0000 C   0  0
    3.9148    9.7490    0.0000 C   0  0  1  0  0  0
    2.7012   10.6088    0.0000 O   0  0
    3.1647   12.0354    0.0000 C   0  0  2  0  0  0
    4.6647   12.0354    0.0000 C   0  0  2  0  0  0
    5.5464   13.2489    0.0000 O   0  0
    5.1283   10.6088    0.0000 C   0  0  2  0  0  0
    6.5521   10.1368    0.0000 O   0  0
    2.2826   13.2495    0.0000 N   0  0
    0.8060   12.9760    0.0000 C   0  0
   -0.1644   14.1197    0.0000 C   0  0
    0.3408   15.5321    0.0000 C   0  0
   -0.6296   16.6758    0.0000 O   0  0
    1.8166   15.8007    0.0000 N   0  0
    2.7871   14.6569    0.0000 C   0  0
    4.2629   14.9251    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  4  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  1
  9 10  1  0
 10 11  1  0
 10 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 14 17  1  0
 17 18  1  0
 19 18  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  6
 22 24  1  0
 24 19  1  0
 24 25  1  6
 21 26  1  1
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 26  1  0
 32 33  2  0
  8 34  1  0
 34 35  1  1
 34 36  1  0
 36 37  1  6
 36 38  1  0
 38  6  1  0
 38 39  1  1
M  CHG  4   2   1   3   1  11  -1  15  -1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24733

> <plate>
PLATE 017

> <well>
A6

> <supplier_cmpd_name>
UDP-Glucose sodium salt

> <ctcr_id>
13022

> <supplier_cmpd_id>
T4743

> <smiles>
O.[Na+].[Na+].OC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"DPGLUCOSE SODIUM SAL",T4743,"UDP-Glucose sodium salt"}

> <pdid>

> <targets>
{P2Y14}

> <classes>
{Neuroscience}

> <pubchem_cids>
{71308616}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  6  6  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24734

> <plate>
PLATE 017

> <well>
A7

> <supplier_cmpd_name>
Pyrimidine

> <ctcr_id>
13288

> <supplier_cmpd_id>
T4809

> <smiles>
c1cncnc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{PYRIMIDINE,289-95-2,289952,"1,3-Diazine","1,3Diazine",Metadiazine,m-Diazine,mDiazine,Miazine,"1,3-Diazabenzene","1,3Diazabenzene","Pyrimidine base","1,3-Diazin","1,3Diazin",pyrimidin,UNII-K8CXK5Q32L,
UNIIK8CXK5Q32L,CHEBI:16898,K8CXK5Q32L,NSC89305,"Pyrimidine, 99",MFCD00006059,NSC-89305,"Pyrimidine, dimer","EINECS 206-","EINECS 206",T4809,Pyrimidine}

> <pdid>
PD098864

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{9260}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 20 19  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   11.7013    2.2508    0.0000 C   0  0
   13.0013    3.0008    0.0000 C   0  0
   13.0028    4.5016    0.0000 C   0  0
   14.3027    5.2516    0.0000 C   0  0
   14.3042    6.7525    0.0000 C   0  0
   15.6042    7.5025    0.0000 C   0  0
   15.6056    9.0033    0.0000 C   0  0
   16.9056    9.7533    0.0000 C   0  0
   18.2041    9.0025    0.0000 O   0  0
   16.9070   11.2533    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24735

> <plate>
PLATE 017

> <well>
A8

> <supplier_cmpd_name>
Petroselinic acid

> <ctcr_id>
6169

> <supplier_cmpd_id>
T4870

> <smiles>
CCCCCCCC\C=C/CCCCCCCC(O)=O

> <pd_targets>
{TERT,FABP4,CYP1A2,TOP1,F3,F7,FABP1,LOX1.1,PPARG,FAAH,FABP5,HSD17B10,KCNH2,CYP19A1,FFAR4,PPARA,PPARD,FFAR1,BLM,KMT2A,MAPT,PLD2,CYP2C19,POLB,RECQL,FTL,NFO,APEX1,NPSR1,CYP2C9,LMNA,ALOX15,GMNN,USP2,TDP1}

> <pathway_gtopdb>
{Enzyme,Transferase,"Auxiliary transport protein","Transcription factor","Ion channel","Membrane receptor","Epigenetic regulator","Other cytosolic protein","Unclassified protein","Other nuclear protei
n","Fatty acid binding protein family","Cytochrome P450",Isomerase,Protease,Oxidoreductase,"Nuclear receptor",Hydrolase,"Voltage-gated ion channel","Family A G protein-coupled receptor",Reader,"Cytoch
rome P450 family 1","Serine protease","Nuclear hormone receptor subfamily 1","Potassium channels","Cytochrome P450 family 19","Small molecule receptor (family A GPCR)",Bromodomain,"Cytochrome P450 fam
ily 2","Peptide receptor (family A GPCR)","Cysteine protease","Cytochrome P450 family 1A","Serine protease PA clan","Nuclear hormone receptor subfamily 1 group C","Voltage-gated potassium channel","Cy
tochrome P450 family 19A","Lipid-like ligand receptor (family A GPCR)","Cytochrome P450 family 2C","Short peptide receptor (family A GPCR)","Cysteine protease CA clan","Cytochrome P450 1A1","Serine pr
otease S1A subfamily","Nuclear hormone receptor subfamily 1 group C member 3","Cytochrome P450 19A1","Free fatty acid receptor","Nuclear hormone receptor subfamily 1 group C member 1","Nuclear hormone
 receptor subfamily 1 group C member 2","Cytochrome P450 2C19","Neuropeptide receptor","Cytochrome P450 2C9","Cysteine protease C1A family","Cysteine protease C19 family"}

> <pathway_chembl>
{"Other protein targets",Enzymes,Receptors,"Ion channels","Fatty acid-binding proteins","Cytochrome P450","DNA topoisomerases","Nuclear hormone receptors","Endocannabinoid turnover","Voltage-gated ion
 channels","G protein-coupled receptors","Chromatin modifying enzymes","Glycerophospholipid turnover","Eicosanoid turnover","Peptidases and proteinases","CYP1 family","1C. Peroxisome proliferator-acti
vated receptors","<i>N</i>-Acylethanolamine turnover","Potassium channels",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","Free fatty acid receptors","2.1.1.43 Histone methyltransferases (HMTs)","Phosph
atidylcholine-specific phospholipase D","CYP2 family: drug metabolising subset","Neuropeptide S receptor",Lipoxygenases,"CA: Cysteine (C) Peptidases","Voltage-gated potassium channels","C19: Ubiquitin
-specific protease"}

> <pathway_reactome>
{"Cell Cycle","Chromosome Maintenance","Telomere Maintenance","Extension of Telomeres","Telomere Extension By Telomerase",Metabolism,"Metabolism of proteins","Gene expression (Transcription)","Muscle 
contraction","Signal Transduction","DNA Repair","Neuronal System","Vesicle-mediated transport",Disease,"Metabolism of lipids","Biological oxidations","Post-translational protein modification","RNA Pol
ymerase II Transcription","Metabolism of amino acids and derivatives","Cardiac conduction","Signaling by GPCR","The citric acid (TCA) cycle and respiratory electron transport","Integration of energy m
etabolism","DNA Double-Strand Break Repair","Signaling by Receptor Tyrosine Kinases","Transmission across Chemical Synapses","Base Excision Repair","Membrane Trafficking","Infectious disease",Mitotic,
"Triglyceride metabolism","Phase I - Functionalization of compounds",SUMOylation,"Regulation of lipid metabolism by PPARalpha","Generic Transcription Pathway","Fatty acid metabolism","Branched-chain a
mino acid catabolism","Phase 3 - rapid repolarisation","GPCR ligand binding","Metabolism of steroids","Pyruvate metabolism and Citric Acid (TCA) cycle","Regulation of insulin secretion","Homology Dire
cted Repair","Signaling by NTRKs","Neurotransmitter receptors and postsynaptic signal transmission","Phospholipid metabolism","Resolution of Abasic Sites (AP sites)","trans-Golgi Network Vesicle Buddi
ng","Leishmania infection","M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","Mitotic G1 phase and G1/S transition","Triglyceride catabolism","Cytochrome P450 - arranged by substra
te type","SUMO E3 ligases SUMOylate target proteins","PPARA activates gene expression","Transcriptional Regulation by MECP2","Arachidonic acid metabolism","Class A/1 (Rhodopsin-like receptors)","Regul
ation of cholesterol biosynthesis by SREBP (SREBF)","Pyruvate metabolism","Free fatty acids regulate insulin secretion","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","S
ignaling by NTRK1 (TRKA)","Transcriptional regulation by RUNX1","Activation of NMDA receptors and postsynaptic events","Glycerophospholipid biosynthesis","Resolution of AP sites via the multiple-nucle
otide patch replacement pathway","Golgi Associated Vesicle Biogenesis","Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","Biosynthesis of DPA-derived SPMs","G1/S Transition","
Transcriptional Regulation by TP53",Xenobiotics,"SUMOylation of DNA replication proteins","MECP2 regulates transcription factors","Endogenous sterols","Free fatty acid receptors","Activation of gene e
xpression by SREBF (SREBP)","Regulation of pyruvate dehydrogenase (PDH) complex","Fatty Acids bound to GPR40 (FFAR1) regulate insulin secretion","HDR through Homologous Recombination (HRR)","Nuclear E
vents (kinase and transcription factor activation)","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Post NMDA receptor activation events","Synthesis of PA","PC
NA-Dependent Long Patch Base Excision Repair","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","Biosynthesis of DPAn-3 SPMs","Activation of the pre-replicative c
omplex","Regulation of TP53 Activity","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Homologous DNA Pairing and Strand Exchange","NGF-stimulated transcription","Activation of AMPK
 downstream of NMDARs","CYP2E1 reactions","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Biosynthesis of DPAn-3-derived protectins and resolvins","Regula
tion of TP53 Expression and Degradation","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation","Nonhomolo
gous End-Joining (NHEJ)"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"oleic acid",112-80-1,112801,"cis-9-Octadecenoic acid","cis9Octadecenoic acid","(Z)-Octadec-9-enoic acid","(Z)Octadec9enoic acid","cis-Oleic acid","cisOleic acid",oleate,"Elaidoic acid","Glycon wo","
Wecoline OO","Pamolyn 100","Glycon RO",Metaupon,Oelsauere,"Vopcolene 27","Groco 5l","Groco 2","Groco 4","Groco 6",T,T4867,T4740,T4870,T4944,T4872,T2O2668,NSC9856,"NSC 9856","Erucic acid","Elaidic acid
","Petroselinic acid","Nervonic acid","Palmitoleic acid","Oleic acid","K 52"}

> <pdid>
PD060379

> <targets>
{Endogenous Metabolite,PI3K}

> <classes>
{Metabolic Enzyme/Protease,PI3K/Akt/mTOR}

> <pubchem_cids>
{445639}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 24 26  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.3114   -2.9665    0.0000 C   0  0  1  0  0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -3.8794   -1.4442    0.0000 C   0  0
   -4.8817   -2.5602    0.0000 O   0  0
    0.6924   -4.0811    0.0000 O   0  0
   -2.5973    1.5031    0.0000 O   0  0
   -2.5951    3.0039    0.0000 C   0  0  1  0  0  0
   -3.8916    3.7585    0.0000 C   0  0  1  0  0  0
   -3.8864    5.2585    0.0000 C   0  0  2  0  0  0
   -2.5847    6.0040    0.0000 C   0  0  1  0  0  0
   -1.2883    5.2495    0.0000 C   0  0  2  0  0  0
   -1.2935    3.7495    0.0000 O   0  0
    0.0125    5.9981    0.0000 C   0  0
    0.0155    7.4981    0.0000 O   0  0
   -2.5796    7.5040    0.0000 O   0  0
   -5.1828    6.0130    0.0000 O   0  0
   -5.1932    3.0130    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  1
  6  7  1  0
  7  8  1  0
  8  9  2  3
  5  9  1  1
  9 10  1  0
 10 11  1  0
  7 12  1  6
  4 13  1  6
 14 13  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 18 20  1  1
 20 21  1  0
 17 22  1  6
 16 23  1  1
 15 24  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24736

> <plate>
PLATE 017

> <well>
A9

> <supplier_cmpd_name>
Aucubin

> <ctcr_id>
12299

> <supplier_cmpd_id>
T3416

> <smiles>
C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Aucubin,479-98-1,479981,rhinanthin,Aucuboside,Rhimantin,UNII-2G52GS8UML,UNII2G52GS8UML,2G52GS8UML,CHEBI:69796,MFCD00136026,"EINECS 207-540-8","EINECS 2075408","NSC 407293","Aucubin, analytical standa
rd",MLS002473252,SCHEMBL381032,CHEMBL514882,MEGxp0_001729,MEGxp0001729,MEGxp0-001729,"MEGxp0 001729",ACon1_002452,ACon1002452,ACon1-002452,"ACon1 002452",DTXSID60963965,H,T3416}

> <pdid>
PD052451

> <targets>
{IL-1¦Â,NF-¦ÊB,Bacterial}

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

> <pubchem_cids>
{91458}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8983   -0.7459    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10  4  1  0
 10 11  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24737

> <plate>
PLATE 017

> <well>
A10

> <supplier_cmpd_name>
2,3-Dihydroxybenzoic acid

> <ctcr_id>
703

> <supplier_cmpd_id>
T4810

> <smiles>
OC(=O)c1cccc(O)c1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"2,3-Dihydroxybenzoic acid","2,3Dihydroxybenzoic acid",303-38-8,303388,"Pyrocatechuic acid","o-Pyrocatechuic acid","oPyrocatechuic acid","2-Pyrocatechuic acid","2Pyrocatechuic acid","3-Hydroxysalicyl
ic acid","3Hydroxysalicylic acid",DOBK,"Benzoic acid, 2,3-dihydroxy-","Benzoic acid, 2,3dihydroxy",DHBA,"dihydroxybenzoic acid","Resorcylic acid","Catecholcarboxylic a",T4810,212061,"PYROCATECHUIC ACI
D"}

> <pdid>
PD002117

> <targets>
{Endogenous Metabolite}

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

> <pubchem_cids>
{19}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 13 14  0  0  0  0            999 V2000
    3.1882    2.6402    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  2  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13  5  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24738

> <plate>
PLATE 017

> <well>
A11

> <supplier_cmpd_name>
1,7-DIMETHYLXANTHINE

> <ctcr_id>
12174

> <supplier_cmpd_id>
T4973

> <smiles>
CN1C=NC2=C1C(=O)N(C)C(=O)N2

> <pd_targets>
{CYP3A4,PMP22,ADORA1,ADORA2A,ADORA2B,TSHR,BLM,IMPA1,MAPT,LMNA,NFO,ALDH1A1}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Membrane receptor","Other cytosolic protein","Other nuclear protein","Cytochrome P450","Family A G protein-coupled receptor",Hydrolase,Oxidoreductase,"Cytochrome P450 f
amily 3","Small molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","Cytochrome P450 family 3A","Nucleotide-like receptor (family A GPCR)","Glycohormone receptor","Cytochrome P450 3A
4","Adenosine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","Inositol phosphate turnover","CYP3 family","Adenosine receptors","Glycoprotein hormone receptors","Inositol monophosphatase"}

> <pathway_reactome>
{Metabolism,"Developmental Biology","Signal Transduction",Disease,"DNA Repair","Neuronal System","Cell Cycle","Metabolism of lipids","Nervous system development","Signaling by GPCR","Infectious diseas
e","DNA Double-Strand Break Repair","Inositol phosphate metabolism","Transmission across Chemical Synapses",Mitotic,"Biological oxidations","Biosynthesis of specialized proresolving mediators (SPMs)",
"EGR2 and SOX10-mediated initiation of Schwann cell myelination","GPCR ligand binding","Leishmania infection","Homology Directed Repair","Synthesis of IP2",IP,"and Ins in the cytosol","Neurotransmitte
r receptors and postsynaptic signal transmission","M Phase","Phase I - Functionalization of compounds","Biosynthesis of DHA-derived SPMs","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite gr
owth and survival","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Activation of NMDA receptors and postsynaptic events","Mitotic Metaphase and Anaphase","Ethanol oxidat
ion","Biosynthesis of maresins","Nucleotide-like (purinergic) receptors","Anti-inflammatory response favouring Leishmania parasite infection","HDR through Homologous Recombination (HRR)","Post NMDA re
ceptor activation events","Mitotic Anaphase","Biosynthesis of maresin-like SPMs","Adenosine P1 receptors","ADORA2B mediated anti-inflammatory cytokines production","Homologous DNA Pairing and Strand E
xchange","Activation of AMPK downstream of NMDARs","Nuclear Envelope (NE) Reassembly","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation
"}

> <broad_targets>
{}

> <broad_moa>
{"adenosine receptor antagonist"}

> <synonyms>
{"1,7-Dimethylxanthine","1,7Dimethylxanthine",611-59-6,611596,p-Xanthine,pXanthine,"3,7-Dihydro-1,7-dimethyl-1H-purine-2,6-dione","3,7Dihydro1,7dimethyl1Hpurine2,6dione","Xanthine, 1,7-dimethyl-","Xan
thine, 1,7dimethyl","1,7-dimethyl-3H-purine-2,6-dione","1,7dimethyl3Hpurine2,6dione","1H-Purine-2,6-dione, 3,7-dihydro-1,7-dimethyl-","1HPurine2,6dione, 3,7dihydro1,7dimethyl","Caffeine Impurity F",UN
II-Q3565Y41V7,UNIIQ3565Y41V7,1,T4973,"1,7-DIMETHYLXANTHINE"}

> <pdid>
PD000073

> <targets>
{"Human Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{4687}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 16 16  0  0  1  0            999 V2000
    2.4293  -10.0042    0.0000 N   0  0
    1.5502   -8.7888    0.0000 C   0  0
    2.1626   -7.4186    0.0000 C   0  0
    1.2830   -6.2026    0.0000 C   0  0
   -0.2091   -6.3568    0.0000 O   0  0
    1.8954   -4.8324    0.0000 N   0  0
    1.0157   -3.6164    0.0000 C   0  0  1  0  0  0
    1.6281   -2.2462    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 N   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 N   0  0
   -0.4775   -3.7676    0.0000 C   0  0
   -1.0924   -5.1358    0.0000 O   0  0
   -1.3553   -2.5513    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  7  6  1  6
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
  7 14  1  0
 14 15  1  0
 14 16  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24739

> <plate>
PLATE 017

> <well>
B2

> <supplier_cmpd_name>
L-Carnosine

> <ctcr_id>
2978

> <supplier_cmpd_id>
T4732

> <smiles>
NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(O)=O

> <pd_targets>
{KMT2A,MEN1,RORC,SLC15A2}

> <pathway_gtopdb>
{"Epigenetic regulator","Transcription factor",Transporter,Reader,"Nuclear receptor","Electrochemical transporter",Bromodomain,"Nuclear hormone receptor subfamily 1","SLC superfamily of solute carrier
s","Nuclear hormone receptor subfamily 1 group F","SLC15 family of peptide transporters","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,Transporters,"Nuclear hormone receptors","SLC superfamily of solute carriers","1F. Retinoic acid-related orphans","SLC15 family of peptide transporters"}

> <pathway_reactome>
{"Gene expression (Transcription)","Transport of small molecules","RNA Polymerase II Transcription","SLC-mediated transmembrane transport","Generic Transcription Pathway","Transport of inorganic catio
ns/anions and amino acids/oligopeptides","Transcriptional regulation by RUNX3","Proton/oligopeptide cotransporters","RUNX3 Regulates Immune Response and Cell Migration"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{N-beta-alanyl-L-histidine,NbetaalanylLhistidine,CHEBI:57485,N(alpha)-(beta-alaniniumyl)-L-histidinate,N(alpha)(betaalaniniumyl)Lhistidinate,(2S)-2-((3-azaniumylpropanoyl)amino)-3-(1H-imidazol-4-yl)pr
opanoate,(2S)2((3azaniumylpropanoyl)amino)3(1Himidazol4yl)propanoate,L-Carnosine,LCarnosine,Carnosine,305-84-0,305840,beta-Alanyl-L-histidine,betaAlanylLhistidine,Ignotine,Karnozin,K,1500944,CARNOSINE
}

> <pdid>
PD001527

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{6992100,439224}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  7  7  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  2  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24740

> <plate>
PLATE 017

> <well>
B3

> <supplier_cmpd_name>
Aniline

> <ctcr_id>
12179

> <supplier_cmpd_id>
T4777

> <smiles>
NC1=CC=CC=C1

> <pd_targets>
{CYP130,TSHR,CYP142}

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

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

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

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ANILINE,Benzenamine,62-53-3,62533,Phenylamine,Aminobenzene,Aminophen,Arylamine,Anilin,Kyanol,Cyanol,Benzeneamine,Benzidam,Krystallin,Anyvim,"Aniline oil","Blue Oil",Anilina,"C.I. Oxidation Base 1","H
uile D'aniline","Rcra waste number U012","C.I. 76000",T4777,Aniline}

> <pdid>
PD006367

> <targets>
{"Human Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{6115}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 44 48  0  0  1  0            999 V2000
   -0.7607    7.1196    0.0000 C   0  0
    0.2299    5.9933    0.0000 C   0  0
    1.7017    6.2872    0.0000 C   0  0
    2.6928    5.1601    0.0000 C   0  0
    2.2132    3.7380    0.0000 C   0  0
    3.2043    2.6110    0.0000 C   0  0  1  0  0  0
    3.6829    4.0326    0.0000 C   0  0
    2.7272    1.1906    0.0000 C   0  0  1  0  0  0
    3.6011   -0.0286    0.0000 C   0  0
    2.7117   -1.2364    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0  1  0  0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -2.5807   -4.4691    0.0000 C   0  0
   -5.2134   -4.4693    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 O   0  0
   -2.5981    0.0000    0.0000 C   0  0
    0.8660   -2.0000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
    1.3949   -1.7454    0.0000 C   0  0
    4.6753    2.9092    0.0000 O   0  0
    5.1533    4.3319    0.0000 C   0  0  1  0  0  0
    6.6230    4.6321    0.0000 C   0  0  1  0  0  0
    7.0979    6.0550    0.0000 C   0  0  2  0  0  0
    6.1031    7.1777    0.0000 C   0  0  1  0  0  0
    4.6335    6.8775    0.0000 C   0  0  2  0  0  0
    4.1586    5.4547    0.0000 O   0  0
    3.6405    8.0029    0.0000 C   0  0
    4.1174    9.4251    0.0000 O   0  0
    6.5781    8.6005    0.0000 O   0  0
    8.5676    6.3551    0.0000 O   0  0
    7.6178    3.5095    0.0000 O   0  0
   -0.0905    5.0460    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  1
  9 10  1  0
 10 11  1  0
 12 11  1  6
 12  8  1  0
 12 13  1  0
 13 14  1  0
 15 14  1  1
 15 16  1  0
 16 11  1  0
 16 17  1  0
 17 18  1  0
 19 18  1  1
 19 20  1  0
 20 15  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 24 25  1  0
 24 26  1  0
 23 27  1  1
 20 28  1  1
 16 29  1  1
 13 30  1  1
 11 31  1  6
  6 32  1  0
 33 32  1  6
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 33  1  0
 37 39  1  6
 39 40  1  0
 36 41  1  1
 35 42  1  6
 34 43  1  1
  2 44  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24741

> <plate>
PLATE 017

> <well>
B4

> <supplier_cmpd_name>
Ginsenoside C-K

> <ctcr_id>
11934

> <supplier_cmpd_id>
T3811

> <smiles>
CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]1[C@]2(CC[C@@H]2[C@@]1(CC[C@@H](C2(C)C)O)C)C)O)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{PTGS2}

> <broad_moa>
{"NFkB pathway inhibitor","nitric oxide synthase inhibitor"}

> <synonyms>
{"INSENOSIDE C","GM1 saponin","IH901 cpd","ginsenoside C-K","ginsenoside CK",39262-14-1,39262141,"ginsenoside compound K","Ginsenoside K","20(S)-Ginsenoside C-K","20(S)Ginsenoside CK","20(S)-GINSENOSI
DE CK","20(S)GINSENOSIDE CK",CHEBI:77146,CHEMBL3355096,"ginsenoside M1",Compound-K,CompoundK,ginsenoside-C-K,ginsenosideCK,Sg(S)-,Sg(S),T3811,"Ginsenoside C-K"}

> <pdid>
PD052378

> <targets>
{"cell cycle arrest"}

> <classes>
{"Cell Cycle/Checkpoint"}

> <pubchem_cids>
{9852086}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 30 33  0  0  1  0            999 V2000
    0.7500   -1.0323    0.0000 O   0  0
    1.2135    0.3943    0.0000 C   0  0  1  0  0  0
    0.0000    1.2760    0.0000 C   0  0  2  0  0  0
   -1.2135    0.3943    0.0000 C   0  0  2  0  0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -2.4258    1.2743    0.0000 C   0  0  2  0  0  0
   -1.9623    2.7008    0.0000 O   0  0
   -0.4623    2.7009    0.0000 C   0  0
   -3.8530    0.8102    0.0000 C   0  0
   -5.0359    1.7245    0.0000 C   0  0
   -6.4234    1.1545    0.0000 C   0  0
   -6.6235   -0.3321    0.0000 C   0  0
   -5.4362   -1.2487    0.0000 C   0  0
   -4.0487   -0.6787    0.0000 C   0  0
   -5.6334   -2.7365    0.0000 O   0  0
   -4.4447   -3.6515    0.0000 C   0  0
   -8.0106   -0.9052    0.0000 O   0  0
   -8.2087   -2.3921    0.0000 C   0  0
   -7.6095    2.0741    0.0000 O   0  0
   -7.4072    3.5604    0.0000 C   0  0
    2.6408    0.8581    0.0000 C   0  0
    3.0599    2.2932    0.0000 C   0  0
    4.5174    2.6480    0.0000 C   0  0
    5.5534    1.5633    0.0000 C   0  0
    5.1320    0.1237    0.0000 C   0  0
    3.6746   -0.2312    0.0000 C   0  0
    7.0124    1.9154    0.0000 O   0  0
    8.0469    0.8292    0.0000 C   0  0
    4.9360    4.0893    0.0000 O   0  0
    3.8984    5.1725    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  6
  5  1  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  3  8  1  6
  6  9  1  1
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 13 15  1  0
 15 16  1  0
 12 17  1  0
 17 18  1  0
 11 19  1  0
 19 20  1  0
  2 21  1  1
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 24 27  1  0
 27 28  1  0
 23 29  1  0
 29 30  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24742

> <plate>
PLATE 017

> <well>
B5

> <supplier_cmpd_name>
magnolin

> <ctcr_id>
12500

> <supplier_cmpd_id>
T3857

> <smiles>
O1[C@@H]([C@@H]2[C@H](C1)[C@H](OC2)c1cc(c(c(c1)OC)OC)OC)c1cc(c(cc1)OC)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Magnolin,31008-18-1,31008181,(+)-magnolin,(+)magnolin,CHEMBL519926,SCHEMBL18013408,DTXSID10953134,HY-N1374,HYN1374,ZINC6018659,MFCD07783722,s9102,AKOS015896749,CCG-268841,CCG268841,CS-6942,CS6942,AS-
74802,AS74802,W1859,008M181,Q-100391,Q100391,1-(3,1(3,4-dimethoxyphenyl)-4-(3,4dimethoxyphenyl)4(3,4,5-trimethoxyphenyl)perhydrofuro(,5trimethoxyphenyl)perhydrofuro(,T3857,magnolin}

> <pdid>
PD065192

> <targets>
{ERK1/2,ERK1,ERK2}

> <classes>
{MAPK}

> <pubchem_cids>
{169234}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 45 49  0  0  1  0            999 V2000
    1.2935   -3.7495    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    3.8915   -3.7585    0.0000 C   0  0  1  0  0  0
    3.8864   -5.2585    0.0000 C   0  0  2  0  0  0
    2.5847   -6.0040    0.0000 C   0  0  1  0  0  0
    1.2883   -5.2495    0.0000 C   0  0  1  0  0  0
   -0.0125   -5.9981    0.0000 C   0  0
   -0.0155   -7.4981    0.0000 O   0  0
    2.5796   -7.5040    0.0000 O   0  0
    5.1828   -6.0130    0.0000 O   0  0
    5.1932   -3.0130    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0  2  0  0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  1  0  0  0
   -3.8971   -0.7500    0.0000 C   0  0  1  0  0  0
   -4.9928   -1.7666    0.0000 C   0  0  2  0  0  0
   -4.3739   -3.1330    0.0000 C   0  0
   -2.8831   -2.9666    0.0000 C   0  0
   -6.4614   -1.4696    0.0000 C   0  0  1  0  0  0
   -7.4537   -2.5945    0.0000 O   0  0
   -6.9402   -0.0472    0.0000 C   0  0
   -8.4112    0.2503    0.0000 C   0  0
   -8.8900    1.6727    0.0000 C   0  0
  -10.3611    1.9702    0.0000 C   0  0
  -10.8396    3.3918    0.0000 C   0  0
  -11.3533    0.8453    0.0000 C   0  0
   -7.9318   -1.1730    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -1.7840   -2.0807    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -1.7500    0.0000 C   0  0
   -1.2991    2.2500    0.0000 C   0  0
    3.8971    3.7500    0.0000 O   0  0
    2.5627    0.0004    0.0000 C   0  0
    3.8791    2.2803    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  1
  7  8  1  0
  5  9  1  6
  4 10  1  1
  3 11  1  6
  2 12  1  1
 13 12  1  1
 13 14  1  0
 14 15  1  6
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 23 22  1  1
 23 24  1  0
 24 25  1  6
 25 26  1  0
 26 22  1  0
 24 27  1  0
 27 28  1  1
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  3
 32 33  1  0
 32 34  1  0
 27 35  1  0
 23 36  1  0
 36 37  1  0
 20 37  1  6
 36 38  1  6
 22 39  1  1
 21 40  1  0
 40 13  1  0
 21 41  1  6
 19 42  1  6
 16 43  1  6
 15 44  1  0
 15 45  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24743

> <plate>
PLATE 017

> <well>
B6

> <supplier_cmpd_name>
(20R)-Ginsenoside Rh1

> <ctcr_id>
11896

> <supplier_cmpd_id>
T3793

> <smiles>
O1[C@H]([C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O)O[C@@H]1[C@H]2C([C@H](CC[C@@]2([C@@H]2[C@]([C@]3([C@@H]([C@H](CC3)[C@@](O)(CCC=C(C)C)C)[C@@H](C2)O)C)(C1)C)C)O)(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Ginsenoside Rh1",63223-86-9,63223869,"20(S)-Ginsenoside Rh1","20(S)Ginsenoside Rh1",UNII-XBR6F7G8FU,UNIIXBR6F7G8FU,XBR6F7G8FU,"Sanchinoside B2",MFCD09951797,ginsenoside-Rh1,ginsenosideRh1,"ginsenosi
de Rh(1)","ginsenoside G-Rh(1)","ginsenoside GRh(1)",C36H62O9,"GINSENOSIDE RH 1","(20S)-ginsenoside Rh1","(20S)ginsenoside Rh1",BIDD:ER0183,CHEM,T3793,T2932,"(20R)-Ginsenoside Rh1"}

> <pdid>
PD056340

> <targets>
{IL Receptor,PPAR,TNF Receptor,Endogenous Metabolite,Interleukin Related}

> <classes>
{Apoptosis,Cell Cycle/DNA Damage,Immunology/Inflammation,Metabolic Enzyme/Protease}

> <pubchem_cids>
{12855920}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 42 46  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -5.1953   -1.5031    0.0000 O   0  0
   -5.1932   -3.0039    0.0000 C   0  0  2  0  0  0
   -3.8915   -3.7495    0.0000 O   0  0
   -3.8863   -5.2495    0.0000 C   0  0  1  0  0  0
   -5.1828   -6.0040    0.0000 C   0  0  2  0  0  0
   -6.4844   -5.2585    0.0000 C   0  0  1  0  0  0
   -6.4896   -3.7585    0.0000 C   0  0  1  0  0  0
   -7.7912   -3.0131    0.0000 O   0  0
   -7.7808   -6.0130    0.0000 O   0  0
   -5.1776   -7.5040    0.0000 O   0  0
   -2.5825   -5.9928    0.0000 C   0  0
   -1.2864   -5.2360    0.0000 O   0  0
    0.0175   -5.9792    0.0000 C   0  0  2  0  0  0
    0.0228   -7.4793    0.0000 O   0  0
    1.3244   -8.2248    0.0000 C   0  0  1  0  0  0
    2.6209   -7.4702    0.0000 C   0  0  2  0  0  0
    2.6156   -5.9703    0.0000 C   0  0  1  0  0  0
    1.3140   -5.2248    0.0000 C   0  0  1  0  0  0
    1.3088   -3.7248    0.0000 O   0  0
    3.9120   -5.2157    0.0000 O   0  0
    3.9225   -8.2157    0.0000 O   0  0
    1.3266   -9.7256    0.0000 C   0  0
    0.0291  -10.4783    0.0000 O   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -2.5981    3.0000    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11  1  1  0
  8 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 18 19  1  1
 17 20  1  6
 16 21  1  1
 15 22  1  6
 22 23  1  0
 24 23  1  1
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 29 30  1  6
 28 31  1  1
 27 32  1  6
 26 33  1  1
 33 34  1  0
  7 35  1  0
  6 36  1  0
  1 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 37  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24744

> <plate>
PLATE 017

> <well>
B7

> <supplier_cmpd_name>
Oroxin B

> <ctcr_id>
13187

> <supplier_cmpd_id>
T3780

> <smiles>
c1(cc(=O)c2c(c(c(cc2o1)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)O)O)c1ccccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Oroxin B",114482-86-9,114482869,baicalein-7-o-diglucoside,baicalein7odiglucoside,Baicalein-7-O-gentiobioside,Baicalein7Ogentiobioside,"Oroxin B, >=98 (HPLC)",HY-N1435,HYN1435,8197AH,MFCD22125002,s91
90,AKOS030573619,ZINC195823779,CCG-270173,CCG270173,CS-0016867,CS0016867,T3780}

> <pdid>
PD065252

> <targets>
{Others,Apoptosis,Autophagy,PI3K,PTEN}

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

> <pubchem_cids>
{10077207}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  9  9  0  0  1  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  4  2  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24745

> <plate>
PLATE 017

> <well>
B8

> <supplier_cmpd_name>
L-Pipecolic acid

> <ctcr_id>
12123

> <supplier_cmpd_id>
T4762

> <smiles>
OC(=O)[C@@H]1CCCCN1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"PIPECOLIC ACI","l-Pipecolic acid","lPipecolic acid",3105-95-1,3105951,"(S)-Piperidine-2-carboxylic acid","(S)Piperidine2carboxylic acid","l(-)-pipecolinic acid","l()pipecolinic acid",L-Homoproline,L
Homoproline,h-hopro-oh,hhoprooh,L-pipecolate,Lpipecolate,"L-Pipecolinic acid","LPipecolinic acid","(2S)-piperidine-2-carboxylic acid","(2S)piperidine2carboxylic acid","(l)-pipecolic acid","(l)pipecoli
c acid","2-Piperidinecarboxylic acid","2Piperidinecarboxylic acid",(2,T4762,T4819,"L-Pipecolic acid","Pipecolinic acid"}

> <pdid>
PD098800

> <targets>
{"Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{439227}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 20 21  0  0  1  0            999 V2000
    5.0987   -2.3054    0.0000 O   0  0
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.1884   -2.6409    0.0000 C   0  0  1  0  0  0
   -4.5650   -3.1911    0.0000 C   0  0
   -4.4475   -4.6865    0.0000 C   0  0  2  0  0  0
   -5.5882   -5.6605    0.0000 O   0  0
   -2.9890   -5.0368    0.0000 C   0  0  1  0  0  0
   -2.4187   -6.4223    0.0000 C   0  0
   -3.3337   -7.6109    0.0000 O   0  0
   -2.2051   -3.7579    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 11 10  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  6
 16 17  1  0
 15 18  1  0
 18 11  1  0
 10 19  1  0
 19  7  2  0
 19 20  1  0
 20  3  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24746

> <plate>
PLATE 017

> <well>
B9

> <supplier_cmpd_name>
2'-Deoxyguanosine monohydrate

> <ctcr_id>
13820

> <supplier_cmpd_id>
T4715

> <smiles>
O.Nc1nc(=O)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2[nH]1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"'DEOXYGUANOSINE MONOHYDRAT","2'-Deoxyguanosine monohydrate","2'Deoxyguanosine monohydrate",312693-72-4,312693724,"2'-Deoxyguanosine hydrate","2'Deoxyguanosine hydrate",207121-55-9,207121559,961-07-9
,961079,"2'-DEOXYGUANOSINE HYDRATE, 99","2'DEOXYGUANOSINE HYDRATE, 99",SMR000875305,MFCD00150760,"9-(2-Deoxy-beta-D-ribofuranosyl)guanine hydrate","9(2DeoxybetaDribofuranosyl)guanine hydrate","2'deoxy
guanosine mono",T4715}

> <pdid>
PD011429

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{135445705}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  9  8  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 Se  0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 N   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7992    0.0004    0.0000 O   0  0
    6.5000    2.2500    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24747

> <plate>
PLATE 017

> <well>
B10

> <supplier_cmpd_name>
L-Norleucine

> <ctcr_id>
11171

> <supplier_cmpd_id>
T4765

> <smiles>
C[Se]CCC(N)C(=O)O

> <pd_targets>
{FFP,LMNA,ALDH1A1,GPR84,HCAR3,FFAR1}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein",Transferase,Oxidoreductase,"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Carboxylic acid receptor","Hydroxycarbox
ylic acid receptor","Lipid-like ligand receptor (family A GPCR)","Free fatty acid receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Orphan and other 7TM receptors","Class A Orphans","Hydroxycarboxylic acid receptors","Free fatty acid receptors"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,Mitotic,"Biological oxidations","M Phase","Phase I - Functionalization of compounds","Mitotic Metaphase and Anaphase","Ethanol oxidation","Mitotic Anaphase","Nuclear Envelope 
(NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation",Disease,"Infectious disease","Leishmania infection","Leishmania parasite growth and survival","Anti-inflammatory response favouring L
eishmania parasite infection","ADORA2B mediated anti-inflammatory cytokines production","Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Hydroxyc
arboxylic acid-binding receptors","Integration of energy metabolism","Regulation of insulin secretion","Free fatty acids regulate insulin secretion","Fatty Acids bound to GPR40 (FFAR1) regulate insuli
n secretion"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{Selenomethionine,DL-Selenomethionine,DLSelenomethionine,1464-42-2,1464422,"Butanoic acid, 2-amino-4-(methylseleno)-","Butanoic acid, 2amino4(methylseleno)",2578-28-1,2578281,(+-)-Selenomethionine,(+)
Selenomethionine,"SELENIUM METHIONINE","Methionine, seleno","2-amino-4-(methylselanyl)butanoic acid","2amino4(methylselanyl)butanoic acid","Selenomethionine (van)",2-amin,2amin,T1658,T4765,L-Norleucin
e}

> <pdid>
PD000174

> <targets>
{"Amino Acids and Derivatives"}

> <classes>
{Others}

> <pubchem_cids>
{15103}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 44 48  0  0  1  0            999 V2000
   -0.0030   -2.9951    0.0000 O   0  0
    1.2935   -3.7495    0.0000 C   0  0  1  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    3.8915   -3.7585    0.0000 O   0  0
    3.8864   -5.2585    0.0000 C   0  0  1  0  0  0
    2.5847   -6.0040    0.0000 C   0  0  2  0  0  0
    1.2883   -5.2495    0.0000 C   0  0  2  0  0  0
   -0.0133   -5.9950    0.0000 O   0  0
    2.5796   -7.5040    0.0000 O   0  0
    5.1851   -6.0107    0.0000 C   0  0
    6.4856   -5.2633    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -2.5981    3.0000    0.0000 C   0  0  2  0  0  0
   -3.8971    3.7500    0.0000 C   0  0  1  0  0  0
   -5.1962    3.0000    0.0000 C   0  0  2  0  0  0
   -5.1962    1.5000    0.0000 C   0  0  1  0  0  0
   -3.8971    0.7500    0.0000 C   0  0
   -6.4952    0.7500    0.0000 O   0  0
   -6.2918    4.0165    0.0000 C   0  0  1  0  0  0
   -7.7605    3.7195    0.0000 C   0  0  1  0  0  0
   -8.7527    4.8444    0.0000 O   0  0
   -8.2392    2.2971    0.0000 C   0  0
   -9.7103    1.9996    0.0000 C   0  0
  -10.1891    0.5772    0.0000 C   0  0
  -11.6601    0.2797    0.0000 C   0  0
  -12.1386   -1.1419    0.0000 C   0  0
  -12.6524    1.4046    0.0000 C   0  0
   -9.2308    3.4229    0.0000 C   0  0
   -5.6730    5.3829    0.0000 C   0  0
   -4.1822    5.2166    0.0000 C   0  0
   -3.0830    4.3307    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -2.5981    4.0000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    0.0000    0.0000 C   0  0
    1.2636    2.2496    0.0000 C   0  0
    2.5801   -0.0303    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  6
  6  9  1  1
  5 10  1  6
 10 11  1  0
  3 12  1  6
 13 12  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 19  1  6
 20 21  1  0
 21 22  1  0
 17 22  1  1
 21 23  1  1
 20 24  1  0
 24 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  3
 30 31  1  0
 30 32  1  0
 25 33  1  0
 24 34  1  1
 34 35  1  0
 35 19  1  0
 19 36  1  6
 18 37  1  0
 37 38  1  0
 15 38  1  1
 18 39  1  1
 16 40  1  0
 40 41  1  0
 41 13  1  0
 16 42  1  1
 14 43  1  0
 14 44  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24748

> <plate>
PLATE 017

> <well>
B11

> <supplier_cmpd_name>
Ginsenoside Rh2

> <ctcr_id>
11521

> <supplier_cmpd_id>
T3813

> <smiles>
O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO)O[C@@H]1C([C@H]2[C@@]([C@@H]3[C@]([C@]4([C@H]([C@@H](C3)O)[C@@H]([C@@](O)(CCC=C(C)C)C)CC4)C)(CC2)C)(CC1)C)(C)C

> <pd_targets>
{KCNH2}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Potassium channels","Voltage-gated potassium channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Potassium channels","Voltage-gated potassium channels"}

> <pathway_reactome>
{"Muscle contraction","Cardiac conduction","Phase 3 - rapid repolarisation"}

> <broad_targets>
{KCNH2}

> <broad_moa>
{"angiogenesis inhibitor","apoptosis stimulant"}

> <synonyms>
{"Ginsenoside Rh2",78214-33-2,78214332,"(20S)-ginsenoside Rh2","(20S)ginsenoside Rh2","20(S)-Ginsenoside Rh2","20(S)Ginsenoside Rh2",Ginsenoside-Rh2,GinsenosideRh2,20(S)-Ginsenoside,20(S)Ginsenoside,C
HEBI:77147,UNII-0JU44A5KWG,UNII0JU44A5KWG,0JU44A5KWG,C36H62O8,"20S-Ginsenoside Rh2","20SGinsenoside Rh2",20(S)-Ginsenoside-RH2,20(S)GinsenosideRH2,(S)Ginsenoside-Rh2,(S)GinsenosideRh2,(20R)Ginsenosi,T
2959,T3813}

> <pdid>
PD052637

> <targets>
{EGFR}

> <classes>
{Angiogenesis,"JAK/STAT signaling","Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{119307}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  8  8  0  0  0  0            999 V2000
    1.0161   -3.6157    0.0000 C   0  0
    1.6281   -2.2462    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 N   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -2.6401    0.8578    0.0000 S   0  0
   -0.7500   -1.0323    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  3  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24749

> <plate>
PLATE 017

> <well>
C2

> <supplier_cmpd_name>
Goitrin

> <ctcr_id>
13112

> <supplier_cmpd_id>
T2S1778

> <smiles>
C=CC1CNC(=S)O1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Goitrin,DL-Goitrin,DLGoitrin,13190-34-6,13190346,5-Vinyloxazolidine-2-thione,5Vinyloxazolidine2thione,"2-Oxazolidinethione, 5-ethenyl-","2Oxazolidinethione, 5ethenyl",(+/-)-goitrin,(+/)goitrin,"5-eth
enyl-1,3-oxazolidine-2-thione","5ethenyl1,3oxazolidine2thione",5-Ethenyl-2-oxazolidinethione,5Ethenyl2oxazolidinethione,(+-)-Goitrin,(+)Goitrin,"EINECS 236-145-3","EINECS 2361453","2-Oxazolidinethione
, 5-vinyl-, DL-","2Oxazolidinethione, 5vinyl, DL","( R",T5S0092,T2S1778,Epigoitrin}

> <pdid>
PD087182

> <targets>
{Others,Influenza Virus}

> <classes>
{Others,Anti-infection}

> <pubchem_cids>
{3034683}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 24 22  0  0  1  0            999 V2000
   10.0987    3.7274    0.0000 O   0  0
    7.5987    3.7274    0.0000 Na  0  3
    5.0987    3.7274    0.0000 Na  0  3
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0  1  0  0  0
    1.2121    3.8625    0.0000 C   0  0
    0.7463    5.2884    0.0000 C   0  0  2  0  0  0
    1.6261    6.5033    0.0000 O   0  0
   -0.7537    5.2860    0.0000 C   0  0  1  0  0  0
   -1.6337    6.4985    0.0000 C   0  0
   -1.0235    7.8697    0.0000 O   0  0
   -1.9051    9.0843    0.0000 P   0  0
   -3.3969    8.9278    0.0000 O   0  5
   -2.7867   10.2978    0.0000 O   0  5
   -1.2952   10.4547    0.0000 O   0  0
   -1.2149    3.8587    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  2  0
 12 19  1  0
 19  8  1  0
  7 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23  5  1  0
 23 24  2  0
M  CHG  4   2   1   3   1  16  -1  17  -1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24750

> <plate>
PLATE 017

> <well>
C3

> <supplier_cmpd_name>
Thymidine 5'-monophosphate disodium salt

> <ctcr_id>
13821

> <supplier_cmpd_id>
T4730

> <smiles>
O.[Na+].[Na+].Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])([O-])=O)O2)c(=O)[nH]c1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{343062,33430-62-5,33430625,"Thymidine 5'-Monophosphate Disodium Salt Hydrate","Thymidine 5'Monophosphate Disodium Salt Hydrate","5-TMP,2Na","5TMP,2Na","Thymidine 5'-Monophosphate Disodium Salt  Hydra
te","Thymidine 5'Monophosphate Disodium Salt  Hydrate",C10H13N2O8P.2Na.H2O,7788AH,ANW-43218,ANW43218,"Thymidine 5'-monophosphate disodium salt hydrate, >=99","Thymidine 5'monophosphate disodium salt h
ydrate, >=99",T4730,"Thymidine 5'-monophosphate disodium salt"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{57369644}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 15 17  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.4133    1.7530    0.0000 C   0  0
    1.8032    3.1233    0.0000 C   0  0
    0.3114    2.9665    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  3  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15  2  1  0
 15  9  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24751

> <plate>
PLATE 017

> <well>
C4

> <supplier_cmpd_name>
Bergaptol

> <ctcr_id>
5708

> <supplier_cmpd_id>
T2S1434

> <smiles>
Oc1c2ccoc2cc3OC(=O)C=Cc13

> <pd_targets>
{HPGD,ALDH1A1,CYP3A4,MAPT,RORC,CYP2A6}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Transcription factor",Oxidoreductase,"Cytochrome P450","Nuclear receptor","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 2
","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 2A","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 
2A6"}

> <pathway_chembl>
{Enzymes,Receptors,"Eicosanoid turnover","Cytochrome P450","Nuclear hormone receptors","Prostaglandin synthases","CYP3 family","1F. Retinoic acid-related orphans","CYP2 family: drug metabolising subse
t"}

> <pathway_reactome>
{Metabolism,"Neuronal System","Gene expression (Transcription)","Metabolism of lipids","Biological oxidations","Transmission across Chemical Synapses","RNA Polymerase II Transcription","Biosynthesis o
f specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway","Biosynthesis 
of DHA-derived SPMs","Ethanol oxidation","Activation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX3","Cytochrome P450 - arranged by substrate type","Biosynthesis of D-
series resolvins","Biosynthesis of maresins","Post NMDA receptor activation events","RUNX3 Regulates Immune Response and Cell Migration",Xenobiotics,"Biosynthesis of maresin-like SPMs","Activation of 
AMPK downstream of NMDARs","CYP2E1 reactions"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Bergaptol,486-60-2,486602,5-Hydroxypsoralen,5Hydroxypsoralen,"4-Hydroxy-7H-furo(3,2-g)chromen-7-one","4Hydroxy7Hfuro(3,2g)chromen7one",5-Hydroxyfuranocoumarin,5Hydroxyfuranocoumarin,"Psoralin, 5-hydr
oxy-","Psoralin, 5hydroxy",UNII-KTC8ANI30F,UNIIKTC8ANI30F,"7H-Furo(3,2-g)(1)benzopyran-7-one, 4-hydroxy-","7HFuro(3,2g)(1)benzopyran7one, 4hydroxy","4-hydroxyfuro(3,2-g)chromen-7-one","4hydroxyfuro(3,
2g)chromen7one",NSC341958,KTC8ANI30F,T2S1434,1505137,BERGAPTOL}

> <pdid>
PD052419

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5280371}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 23 25  0  0  1  0            999 V2000
    8.8672    2.4850    0.0000 Cl  0  0
   -5.1750    2.4141    0.0000 C   0  0
   -3.7106    2.0893    0.0000 N   0  0
   -2.7244    3.5602    0.0000 C   0  0  2  0  0  0
   -1.3873    2.9083    0.0000 C   0  0
   -1.0864    1.5043    0.0000 C   0  0  2  0  0  0
   -1.9890    0.3677    0.0000 C   0  0
   -3.4432    0.3677    0.0000 C   0  0  1  0  0  0
   -4.3959    1.5043    0.0000 C   0  0  2  0  0  0
   -5.3820    2.3902    0.0000 O   0  0
   -4.0616    2.9083    0.0000 C   0  0  2  0  0  0
    0.3793    1.1696    0.0000 O   0  0
    1.4008    2.2691    0.0000 C   0  0
    0.9592    3.7026    0.0000 O   0  0
    2.8640    1.9351    0.0000 C   0  0  2  0  0  0
    3.3030    0.4999    0.0000 C   0  0
    2.2808   -0.5978    0.0000 O   0  0
    3.8856    3.0347    0.0000 C   0  0
    5.3485    2.7030    0.0000 C   0  0
    6.3672    3.8040    0.0000 C   0  0
    5.9231    5.2367    0.0000 C   0  0
    4.4602    5.5685    0.0000 C   0  0
    3.4415    4.4675    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  1
  8  3  1  0
  8  9  1  0
  9 10  1  6
 11 10  1  6
 11  4  1  0
 11  9  1  0
  6 12  1  1
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  1
 16 17  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24752

> <plate>
PLATE 017

> <well>
C5

> <supplier_cmpd_name>
Scopolamine

> <ctcr_id>
559

> <supplier_cmpd_id>
T3S0478

> <smiles>
Cl.CN1[C@@H]2C[C@H](C[C@H]1[C@@H]3O[C@H]23)OC(=O)[C@H](CO)c4ccccc4

> <pd_targets>
{MACHR-A,CHRM2,CHRM4,CHRM3,CHRM5,CHRM1,SI,RORC,NFO,KMT2A,MEN1}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Transcription factor","Epigenetic regulator","Family A G protein-coupled receptor","Nuclear receptor",Hydrolase,Reader,"Small molecule receptor (family A GPCR)","Nuclear h
ormone receptor subfamily 1",Bromodomain,"Monoamine receptor","Nuclear hormone receptor subfamily 1 group F","Acetylcholine receptor","Nuclear hormone receptor subfamily 1 group F member 3"}

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

> <pathway_reactome>
{"Signal Transduction",Disease,"Gene expression (Transcription)","Signaling by GPCR","Diseases of metabolism","RNA Polymerase II Transcription","GPCR ligand binding","Diseases of carbohydrate metaboli
sm","Generic Transcription Pathway","Class A/1 (Rhodopsin-like receptors)","Intestinal saccharidase deficiencies","Transcriptional regulation by RUNX3","Amine ligand-binding receptors","RUNX3 Regulate
s Immune Response and Cell Migration","Muscarinic acetylcholine receptors"}

> <broad_targets>
{CHRM1,CHRM2,CHRM3,CHRM4,CHRM5,SI}

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{RESTW87,55-16-3,55163,"Scopolamine (hydrochloride)","(-)-Scopolamine hydrochloride","()Scopolamine hydrochloride","(-)-Scopolamine hydrochloride; Hyoscine hydrochloride","()Scopolamine hydrochloride;
 Hyoscine hydrochloride",MLS001074339,SCHEMBL219720,CHEMBL1474008,AKOS015960774,MCULE-1099479602,MCULE1099479602,SMR000674614,FT-0777564,FT0777564,"SCOPOLAMINE HYDROCHLO",T2725,T2182,T3S0478,Prestw-87
7,"Scopolamine HBr","Scopolamine HBr trihydrate",Scopolamine,"Scopolamine hydrochloride"}

> <pdid>
PD008411

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{2837667}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 10  9  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 N   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 S   0  0
    6.5000    0.7500    0.0000 N   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3992    0.0004    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24753

> <plate>
PLATE 017

> <well>
C6

> <supplier_cmpd_name>
Thiourea

> <ctcr_id>
1966

> <supplier_cmpd_id>
T4830

> <smiles>
C=CCNC(=S)NCC=C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"1,3-Diallyl-2-thiourea","1,3Diallyl2thiourea","1,3-Diallylthiourea","1,3Diallylthiourea",6601-20-3,6601203,Diallylthiourea,"N,N'-Diallylthiourea","N,N'Diallylthiourea",Bisallylthiocarbamide,"N,N'-Bi
s-allylthiourea","N,N'Bisallylthiourea","Thiourea, N,N'-di-2-propenyl-","Thiourea, N,N'di2propenyl","N,N-Diallylthiourea","N,NDiallylthiourea","1,3-bis(prop-2-enyl)thiourea","1,3bis(prop2enyl)thiourea
",Thiourea,N,N',NSC49252,"NSC 49252","ALLYL THIOUREA"}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{3034186}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  6  5  0  0  1  0            999 V2000
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0  2  0  0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.8993    0.7496    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24754

> <plate>
PLATE 017

> <well>
C7

> <supplier_cmpd_name>
D-Alanine

> <ctcr_id>
12210

> <supplier_cmpd_id>
T4811

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

> <pd_targets>
{HCAR1,TDP1,GPRC6A,ABAT,TP53,GRIN1,GRIN2A,GRIN2B,GRIN2C,GRIN2D,GRIN3A,GRIN3B,CYP1A2,FFP,NCE103}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Carboxylic acid receptor","Hydroxycarboxylic acid receptor",Enzyme,Hydrolase,"Family C G protein-c
oupled receptor",Transferase,"Transcription factor","Ion channel","Ligand-gated ion channel","Cytochrome P450","Ionotropic glutamate receptor","Cytochrome P450 family 1","NMDA receptor","Cytochrome P4
50 family 1A","Cytochrome P450 1A1",Lyase}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Hydroxycarboxylic acid receptors",Enzymes,"GABA turnover","Orphan and other 7TM receptors","Class C Orphans","Ion channels","Cytochrome P450","Ligand-gated io
n channels","CYP1 family","Ionotropic glutamate receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Hydroxycarboxylic acid-binding receptors","DNA Repair","Neuronal System","DNA Double-Strand Bre
ak Repair","Transmission across Chemical Synapses","Nonhomologous End-Joining (NHEJ)","GPCR downstream signalling","Neurotransmitter release cycle","G alpha (q) signalling events","GABA synthesis",rel
ease,"reuptake and degradation","Degradation of GABA","Cell Cycle","Cell Cycle Checkpoints","G1/S DNA Damage Checkpoints","p53-Dependent G1/S DNA damage checkpoint","p53-Dependent G1 DNA Damage Respon
se","Stabilization of p53","Autodegradation of the E3 ubiquitin ligase COP1",Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Neurotransmitter receptors and postsynaptic 
signal transmission","Cytochrome P450 - arranged by substrate type","Activation of NMDA receptors and postsynaptic events",Xenobiotics,"Post NMDA receptor activation events","Aromatic amines can be N-
hydroxylated or N-dealkylated by CYP1A2","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Ras activation upon Ca2+ influx through NMDA receptor"}

> <broad_targets>
{AARS,AARS2,ABAT,AGXT,AGXT2,GPRC6A,GPT,GPT2,KYNU,NFS1,PHYKPL,SLC1A4,SLC36A1,SLC7A8}

> <broad_moa>
{}

> <synonyms>
{"(+)LACTIC ACI","(+) LACTIC ACI",UNII-W92NDP347A,UNIIW92NDP347A,"UNII W92NDP347A",L(+)-2-Hydroxypropionsaeure,L(+)2Hydroxypropionsaeure,"L(+) 2 Hydroxypropionsaeure","L-Lactic acid","LLactic acid","L
 Lactic acid",79-33-4,79334,"79 33 4",T4811,T4845,TJO2729,D-Alanine,"L-(+)-Lactic acid",alanine}

> <pdid>
PD007416

> <targets>
{"Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{107689}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  6  4  0  0  0  0            999 V2000
    6.4000    1.1254    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.8993    0.7496    0.0000 O   0  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24755

> <plate>
PLATE 017

> <well>
C8

> <supplier_cmpd_name>
Glyoxylic acid monohydrate

> <ctcr_id>
13298

> <supplier_cmpd_id>
T4843

> <smiles>
O.OC(=O)C=O

> <pd_targets>
{DAPA}

> <pathway_gtopdb>
{Enzyme}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Glyoxylic acid monohydrate",563-96-2,563962,"2-oxoacetic acid hydrate","2oxoacetic acid hydrate","Glyoxylic Acid Hydrate","oxaldehydic acid;hydrate","oxaldehydic acid hydrate","Glyoxalic acid monohy
drate",MFCD00149497,"Oxoacetic Acid Monohydrate",1152495-30-,115249530,T4843}

> <pdid>
PD006290

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{15620607}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 85 94  0  0  1  0            999 V2000
    5.2059   -2.9909    0.0000 O   0  0
    5.2007   -1.4909    0.0000 C   0  0  2  0  0  0
    6.4972   -0.7364    0.0000 C   0  0  1  0  0  0
    7.7988   -1.4819    0.0000 O   0  0
    6.4920    0.7636    0.0000 C   0  0  2  0  0  0
    7.7884    1.5181    0.0000 O   0  0
    5.1903    1.5091    0.0000 C   0  0  1  0  0  0
    5.1882    3.0099    0.0000 C   0  0
    3.8886    3.7589    0.0000 O   0  0
    3.8939    0.7546    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0  1  0  0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990    2.2500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0  2  0  0  0
   -4.7631    0.2500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0  2  0  0  0
   -5.1962    0.5000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -7.7942    1.5000    0.0000 C   0  0
   -7.7942    3.0000    0.0000 C   0  0  1  0  0  0
   -9.0933    3.7500    0.0000 C   0  0
   -9.0933    5.2500    0.0000 C   0  0
   -7.7943    6.0000    0.0000 C   0  0  1  0  0  0
   -6.9167    6.4794    0.0000 C   0  0
   -9.1106    6.7193    0.0000 C   0  0
   -6.4952    5.2500    0.0000 C   0  0
   -6.4952    3.7500    0.0000 C   0  0  1  0  0  0
   -7.2809    4.4103    0.0000 C   0  0
   -7.9240    5.1761    0.0000 O   0  0
   -5.8031    4.6718    0.0000 O   0  0
   -5.2898    6.0822    0.0000 C   0  0  2  0  0  0
   -6.2563    7.2294    0.0000 O   0  0
   -5.7461    8.6399    0.0000 C   0  0  2  0  0  0
   -6.7155    9.7857    0.0000 C   0  0
   -8.1918    9.5201    0.0000 O   0  0
   -4.2694    8.9034    0.0000 C   0  0  1  0  0  0
   -3.7593   10.3140    0.0000 O   0  0
   -3.3029    7.7563    0.0000 C   0  0  2  0  0  0
   -1.8263    8.0198    0.0000 O   0  0
   -3.8131    6.3457    0.0000 C   0  0  1  0  0  0
   -2.5102    5.6007    0.0000 O   0  0
   -1.2131    6.3556    0.0000 C   0  0  2  0  0  0
   -1.2213    7.8557    0.0000 O   0  0
    0.0735    8.6129    0.0000 C   0  0  1  0  0  0
    0.0652   10.1128    0.0000 C   0  0
    1.3767    7.8700    0.0000 C   0  0  2  0  0  0
    2.6707    8.6303    0.0000 O   0  0
    2.6603   10.1311    0.0000 C   0  0  2  0  0  0
    1.3546   10.8695    0.0000 O   0  0
    1.3411   12.3694    0.0000 C   0  0
    2.6333   13.1311    0.0000 C   0  0  1  0  0  0
    2.6199   14.6310    0.0000 O   0  0
    3.9391   12.3928    0.0000 C   0  0  2  0  0  0
    5.2313   13.1544    0.0000 O   0  0
    3.9525   10.8928    0.0000 C   0  0  1  0  0  0
    5.2583   10.1545    0.0000 O   0  0
    1.3850    6.3701    0.0000 C   0  0  1  0  0  0
    2.6904    5.6295    0.0000 O   0  0
    3.9849    6.3890    0.0000 C   0  0  2  0  0  0
    4.1094    7.8710    0.0000 O   0  0
    5.5738    8.1961    0.0000 C   0  0
    6.3354    6.9038    0.0000 C   0  0  2  0  0  0
    6.9361    5.5294    0.0000 O   0  0
    7.1794    8.1287    0.0000 C   0  0
    6.5576    9.4937    0.0000 O   0  0
    5.3418    5.7801    0.0000 C   0  0  1  0  0  0
    5.6582    4.3139    0.0000 O   0  0
    0.0901    5.6129    0.0000 C   0  0  1  0  0  0
    0.0985    4.1129    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    1.3170   -2.2179    0.0000 C   0  0
   -1.2999   -2.2084    0.0000 C   0  0
   -1.3496   -3.2072    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  1  6
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11  2  1  0
 11 12  1  6
 13 12  1  6
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  6
 20 21  1  0
 21 22  1  0
 22 23  1  6
 22 24  1  0
 24 17  1  0
 24 25  1  6
 25 26  1  0
 26 27  2  3
 27 28  1  0
 28 22  1  0
 28 29  1  1
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  6
 35 37  1  0
 35 38  1  0
 39 38  1  1
 39 27  1  0
 39 32  1  0
 32 40  1  6
 40 41  2  0
 40 42  1  0
 43 42  1  6
 43 44  1  0
 44 45  1  0
 45 46  1  6
 46 47  1  0
 45 48  1  0
 48 49  1  1
 48 50  1  0
 50 51  1  6
 50 52  1  0
 52 43  1  0
 52 53  1  1
 54 53  1  6
 54 55  1  0
 55 56  1  0
 56 57  1  1
 56 58  1  0
 58 59  1  6
 60 59  1  6
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  1
 63 65  1  0
 65 66  1  6
 65 67  1  0
 67 60  1  0
 67 68  1  1
 58 69  1  0
 69 70  1  1
 71 70  1  6
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  1
 74 76  1  0
 76 77  1  0
 74 78  1  0
 78 71  1  0
 78 79  1  1
 69 80  1  0
 80 54  1  0
 80 81  1  1
 19 82  1  0
 82 13  1  0
 82 83  1  6
 82 84  1  0
 84 85  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24756

> <plate>
PLATE 017

> <well>
C9

> <supplier_cmpd_name>
Polygalasaponin V

> <ctcr_id>
13822

> <supplier_cmpd_id>
T4S0675

> <smiles>
O[C@@H]%10[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]%10O[C@H]9[C@@H](O)C[C@@]8(C)[C@@H](CC[C@]7(C)[C@@H]8CC=C1[C@@]7(C)CC[C@]2(CC[C@@](C)(C)C[C@@H]12)C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]5O[C@@
H](C)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@H]5O)[C@]9(C)CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Polygalasaponin V",HY-N2169,HYN2169,CS-0019478,CS0019478,T4S0675}

> <pdid>
PD087545

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{10374155}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 16 15  0  0  1  0            999 V2000
   11.6999    2.2500    0.0000 N   0  0
   11.6999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 S   0  0
    6.5000    0.7500    0.0000 S   0  0
    5.2000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0  2  0  0  0
    2.6000   -1.5000    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 O   0  0
    0.0007    0.0004    0.0000 O   0  0
   12.9999    0.0000    0.0000 C   0  0
   12.9999   -1.5000    0.0000 O   0  0
   14.2992    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  1  0
 11 13  2  0
  2 14  1  0
 14 15  1  0
 14 16  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24757

> <plate>
PLATE 017

> <well>
C10

> <supplier_cmpd_name>
L-Homocystine

> <ctcr_id>
12185

> <supplier_cmpd_id>
T4877

> <smiles>
NC(CCSSCC[C@H](N)C(O)=O)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HOMOCYSTIN,(2S)-homocystine,(2S)homocystine,SCHEMBL385396,CHEBI:89698,"4,4'-dithiobis-2-amino-L-Butyrate","4,4'dithiobis2aminoLButyrate",AKOS015915679,"4,4'-dithiobis-2-amino-L-Butyric acid","4,4'dit
hiobis2aminoLButyric acid","(S-(R*,R*))-4,4'-dithiobis-2-amino-Butanoate","(S(R*,R*))4,4'dithiobis2aminoButanoate",A833919,"(S-(R*,R*))-4,4'-dithiobis-2-amino-Butanoic acid","(S(R*,R*))4,4'dithiobis2a
minoButanoic acid",Q2,T4877,L-Homocystine}

> <pdid>
PD098590

> <targets>
{"Human Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{69382}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 C   0  0
    5.1936    3.0093    0.0000 O   0  0
    3.8912    5.2578    0.0000 C   0  0
    5.1876    6.0124    0.0000 C   0  0
    5.1824    7.5124    0.0000 C   0  0
    3.8807    8.2579    0.0000 C   0  0
    2.5843    7.5034    0.0000 C   0  0
    2.5895    6.0034    0.0000 C   0  0
    3.8755    9.7579    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  8  9  1  0
  7 10  1  0
  4 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 15  1  0
 18 21  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24758

> <plate>
PLATE 017

> <well>
C11

> <supplier_cmpd_name>
Licochalcone B

> <ctcr_id>
12929

> <supplier_cmpd_id>
T4S0350

> <smiles>
COC1=C(C=CC(=C1O)O)C=CC(=O)C2=CC=C(C=C2)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"3-(3,4-dihydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one","3(3,4dihydroxy2methoxyphenyl)1(4hydroxyphenyl)prop2en1one",FT-0688310,FT0688310,T4S0350,"Licochalcone B"}

> <pdid>
PD087534

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{480788}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10  5  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24759

> <plate>
PLATE 017

> <well>
D2

> <supplier_cmpd_name>
2-Amino-1-phenylethanol

> <ctcr_id>
12205

> <supplier_cmpd_id>
T4873

> <smiles>
NCC(O)C1=CC=CC=C1

> <pd_targets>
{PNMT}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Catecholamine turnover"}

> <pathway_reactome>
{Metabolism,"Metabolism of amino acids and derivatives","Metabolism of amine-derived hormones","Catecholamine biosynthesis"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AMINO1PHENYLETHANO,2-Amino-1-phenylethanol,2Amino1phenylethanol,phenylethanolamine,7568-93-6,7568936,2-Hydroxy-2-phenylethylamine,2Hydroxy2phenylethylamine,Bisnorephedrine,Phenethanolamine,beta-Hydro
xyphenethylamine,betaHydroxyphenethylamine,2-Phenyl-2-hydroxyethylamine,2Phenyl2hydroxyethylamine,"alpha-(Aminomethyl)benzyl alcohol","alpha(Aminomethyl)benzyl alcohol",beta-Phenethanolamine,betaPhene
thanolamine,2-,2,T1346,T4873,"1-Phenyl-1,2-ethanediol"}

> <pdid>
PD016071

> <targets>
{"Human Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{1000}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    7.7938   -3.0046    0.0000 C   0  0
    6.4946   -3.7543    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    3.8888   -5.2533    0.0000 O   0  0
    2.5875   -5.9994    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1953   -1.5031    0.0000 O   0  0
   -5.1932   -3.0031    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1953    1.5031    0.0000 O   0  0
   -5.1932    3.0031    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.6012    3.0008    0.0000 O   0  0
   -3.9013    3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 11  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
 25 15  1  0
 25 26  1  0
 26 27  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24760

> <plate>
PLATE 017

> <well>
D3

> <supplier_cmpd_name>
Sinensetin

> <ctcr_id>
4797

> <supplier_cmpd_id>
T4S0227

> <smiles>
COc1ccc(cc1OC)C2=CC(=O)c3c(O2)cc(OC)c(OC)c3OC

> <pd_targets>
{AURKB,ABCB1,KMT2A,MEN1,ABCG2}

> <pathway_gtopdb>
{Enzyme,Transporter,"Epigenetic regulator",Kinase,"Primary active transporter",Reader,"Protein Kinase","ATP-binding cassette",Bromodomain,"Other protein kinase group","ABCB subfamily","ABCG subfamily"
,"Other protein kinase AUR family"}

> <pathway_chembl>
{Receptors,Transporters,"Catalytic receptors","ATP-binding cassette transporter family","Receptor kinases","ABCB subfamily","ABCG subfamily","Other protein kinases","Aurora kinase (Aur) family"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,Mitotic,"Abacavir transport and metabolism","M Phase","Abacavir transmembrane transport","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Separation of Sister Chromatids"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Sinensetin,2306-27-6,2306276,"Pedalitin permethyl ether","5,6,7,3',4'-Pentamethoxyflavone","5,6,7,3',4'Pentamethoxyflavone","2-(3,4-Dimethoxyphenyl)-5,6,7-trimethoxy-4H-chromen-4-one","2(3,4Dimethoxy
phenyl)5,6,7trimethoxy4Hchromen4one","3',4',5,6,7-Pentamethoxyflavone","3',4',5,6,7Pentamethoxyflavone","4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-5,6,7-trimethoxy-","4H1Benzopyran4one, 2(3,4dime
thoxyphenyl)5,6,7trimethoxy",T4S0227,1505381,SINENSETIN}

> <pdid>
PD000900

> <targets>
{PGE synthase,TNF Receptor}

> <classes>
{Apoptosis,Immunology/Inflammation}

> <pubchem_cids>
{145659}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  8  7  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0011    1.5002    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 O   0  0
    5.1992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24761

> <plate>
PLATE 017

> <well>
D4

> <supplier_cmpd_name>
Beta-Hydroxyisovaleric acid

> <ctcr_id>
13823

> <supplier_cmpd_id>
T0613

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

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{MTOR}

> <broad_moa>
{"protein synthesis stimulant"}

> <synonyms>
{"ETAHYDROXYISOVALERIC ACI","beta-Hydroxyisovaleric acid","betaHydroxyisovaleric acid",625-08-1,625081,"3-Hydroxy-3-methylbutanoic acid","3Hydroxy3methylbutanoic acid","3-Hydroxyisovaleric acid","3Hyd
roxyisovaleric acid","3-Hydroxy-3-methylbutyric acid","3Hydroxy3methylbutyric acid",Hmb-d6,Hmbd6,"3-OH-isovaleric acid","3OHisovaleric acid","Butanoic acid, 3-hydroxy-3-methyl-","Butanoic acid, 3hydro
xy3methyl","3-hydroxy-isovaleric aci","3hydroxyisovaleric aci",T0613,"Beta-Hydroxyisovaleric acid"}

> <pdid>
PD065573

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{69362}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 16 16  0  0  0  0            999 V2000
    2.1621   -7.4180    0.0000 C   0  0
    1.2830   -6.2026    0.0000 C   0  0
    1.8954   -4.8324    0.0000 C   0  0
    1.0157   -3.6164    0.0000 C   0  0
    1.6281   -2.2462    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    2.6375    0.8603    0.0000 C   0  0
    2.9474    2.3287    0.0000 C   0  0
    1.8309    3.3305    0.0000 O   0  0
    4.3738    2.7955    0.0000 O   0  0
    4.6835    4.2632    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6317   -2.2458    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
  7 13  1  0
 13 14  1  0
 14 15  1  0
 15  6  1  0
 15 16  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24762

> <plate>
PLATE 017

> <well>
D5

> <supplier_cmpd_name>
(±)-Methyl Jasmonate

> <ctcr_id>
13238

> <supplier_cmpd_id>
T4900

> <smiles>
CCC=CCC1C(CC(=O)OC)CCC1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"¡À)METHYL JASMONAT","Methyl jasmonate",39924-52-2,39924522,"Cyclopentaneacetic acid, 3-oxo-2-(2-pentenyl)-, methyl ester","Cyclopentaneacetic acid, 3oxo2(2pentenyl), methyl ester","methyl 2-(3-oxo-2
-pent-2-enylcyclopentyl)acetate","methyl 2(3oxo2pent2enylcyclopentyl)acetate",1211-29-6,1211296,"Jasmonic acid methyl ester","Cyclopentaneacetic acid",3-oxo-2-(2-penten-1-yl,3oxo2(2penten1yl,T4900,"(±
)-Methyl Jasmonate"}

> <pdid>
PD020809

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{62388}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 24 27  0  0  0  0            999 V2000
    2.5800    0.0305    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -5.1968    1.5004    0.0000 C   0  0
   -5.1945    3.0004    0.0000 C   0  0
   -6.4924    3.7525    0.0000 O   0  0
   -7.7926    3.0045    0.0000 C   0  0
   -7.7950    1.5045    0.0000 C   0  0
   -6.4971    0.7525    0.0000 C   0  0
   -6.4996   -0.7475    0.0000 O   0  0
   -9.0952    0.7566    0.0000 C   0  0
  -10.3931    1.5086    0.0000 C   0  0
  -10.3907    3.0086    0.0000 C   0  0
   -9.0905    3.7566    0.0000 C   0  0
  -11.6885    3.7607    0.0000 O   0  0
    1.2638   -2.2496    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  2  1  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11  5  1  0
 10 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 12  1  0
 17 18  2  0
 16 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 15  1  0
 21 23  1  0
  2 24  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24763

> <plate>
PLATE 017

> <well>
D6

> <supplier_cmpd_name>
Corylin

> <ctcr_id>
13247

> <supplier_cmpd_id>
T6S0141

> <smiles>
CC1(C=CC2=C(O1)C=CC(=C2)C3=COC4=C(C3=O)C=CC(=C4)O)C

> <pd_targets>
{FABI}

> <pathway_gtopdb>
{Enzyme}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Corylin,53947-92-5,53947925,"3-(2,2-dimethylchromen-6-yl)-7-hydroxychromen-4-one","3(2,2dimethylchromen6yl)7hydroxychromen4one",SCHEMBL1096083,CHEMBL1271888,HY-N0236,HYN0236,BDBM50349976,LMPK12050033
,MFCD20260784,s9298,ZINC13408703,AKOS032948696,CCG-267706,CCG267706,CS-3752,CS3752,FT-0688289,FT0688289,W1716,T6S0141}

> <pdid>
PD078543

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5316097}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 22 22  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 N   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -0.0093    6.0025    0.0000 O   0  0
   -2.6078    5.9988    0.0000 C   0  0
   -2.6109    7.4996    0.0000 C   0  0
   -3.9118    8.2481    0.0000 C   0  0
   -3.9149    9.7490    0.0000 C   0  0
   -5.2157   10.4975    0.0000 C   0  0
   -5.2188   11.9983    0.0000 C   0  0
   -3.9211   12.7522    0.0000 C   0  0
   -3.9242   14.2522    0.0000 C   0  0
   -2.6202   12.0053    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
  5 19  2  0
 19 20  1  0
 20 21  2  0
 21  3  1  0
 21 22  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24764

> <plate>
PLATE 017

> <well>
D7

> <supplier_cmpd_name>
Capsaicin

> <ctcr_id>
1724

> <supplier_cmpd_id>
T1062

> <smiles>
COc1cc(CNC(=O)CCCC\C=C/C(C)C)ccc1O

> <pd_targets>
{TRPV1,HSD17B10,ALDH1A1,KCNA1,TRPV2,TRPV4,LMNA,YARS1,MAPT,PTGS1,MAPK1,CYP3A4,ALOX15,MT-ND1,KCNA7,KCNA2,RORC,ALOX5,KMT2A,MEN1,TRPM8,CYP1A2,KCNC1,CFTR,TP53,CYP2D6,CYP2C19,CYP2C9,LEF,CASP1,KDM4E,GAA}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Other nuclear protein","Other cytosolic protein","Transcription factor","Epigenetic regulator","Voltage-gated ion channel",Oxidoreductase,Ligase,Kinase,"Cytochrome P450","Nuclea
r receptor",Reader,"Other ion channel","Transient receptor potential channel","Potassium channels","Protein Kinase","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 1",Bromodomain,"Cytoc
hrome P450 family 1","Chloride channel","Voltage-gated potassium channel","CMGC protein kinase group","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family
 1A","Cystic fibrosis transmembrane conductance regulator","CMGC protein kinase MAPK family","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 1A1","CMGC p
rotein kinase ERK1",Protease,Eraser,Hydrolase,"Cytochrome P450 family 2","Cysteine protease","Metallo protease","Lysine demethylase","Cytochrome P450 family 2D","Cytochrome P450 family 2C","Cysteine p
rotease CA clan","Metallo protease MAE clan","Cysteine protease CD clan","Jumonji domain-containing","Cytochrome P450 2D6","Cytochrome P450 2C19","Cysteine protease C1A family","Cytochrome P450 2C9","
Metallo protease M34 family","Cysteine protease C14 family"}

> <pathway_chembl>
{"Ion channels",Enzymes,Receptors,"Voltage-gated ion channels","Eicosanoid turnover","Kinases (EC 2.7.x.x)","Cytochrome P450","Nuclear hormone receptors","Other ion channels","Transient Receptor Poten
tial channels","Potassium channels",Cyclooxygenase,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP3 family",Lipoxygenases,"1F. Retinoic acid-related orphans","CYP1 family","Chloride channels","Vo
ltage-gated potassium channels","Mitogen-activated protein kinases (MAP kinases)",CFTR,"ERK subfamily","Peptidases and proteinases","Chromatin modifying enzymes","3.2.1.- Glycosidases","CYP2 family: d
rug metabolising subset","CD: Cysteine (C) Peptidases","1.14.11.- Histone demethylases","C14: Caspase"}

> <pathway_reactome>
{"Transport of small molecules",Metabolism,"Neuronal System","Cell Cycle","Metabolism of proteins","Immune System","Gene expression (Transcription)",Autophagy,"Ion channel transport","Metabolism of am
ino acids and derivatives","Biological oxidations","Potassium Channels",Mitotic,Translation,"Transmission across Chemical Synapses","Metabolism of lipids","Innate Immune System","The citric acid (TCA)
 cycle and respiratory electron transport","RNA Polymerase II Transcription",Macroautophagy,"Stimuli-sensing channels","Branched-chain amino acid catabolism","Phase I - Functionalization of compounds"
,"Voltage gated Potassium channels","M Phase","tRNA Aminoacylation","Neurotransmitter receptors and postsynaptic signal transmission","Fatty acid metabolism","Toll-like Receptor Cascades","Biosynthesi
s of specialized proresolving mediators (SPMs)","Respiratory electron transport","ATP synthesis by chemiosmotic coupling","and heat production by uncoupling proteins.","Generic Transcription Pathway",
"Selective autophagy","TRP channels","Ethanol oxidation","Mitotic Metaphase and Anaphase","Cytosolic tRNA aminoacylation","Activation of NMDA receptors and postsynaptic events","Arachidonic acid metab
olism","Toll Like Receptor 5 (TLR5) Cascade","Biosynthesis of DHA-derived SPMs","Biosynthesis of DPA-derived SPMs","Transcriptional regulation by RUNX3","Cytochrome P450 - arranged by substrate type",
Aggrephagy,"Mitotic Anaphase","Post NMDA receptor activation events","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","MyD88 cascade initiated on plasma membrane","Biosynthesis of maresins","B
iosynthesis of DPAn-3 SPMs","Complex I biogenesis","RUNX3 Regulates Immune Response and Cell Migration",Xenobiotics,"Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","MAP ki
nase activation","Biosynthesis of maresin-like SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins","Biosynthesis of DPAn-3-derived 13-series resolvins","Aromatic amines can be N-hydroxylat
ed or N-dealkylated by CYP1A2","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated",Disease,"Cell Cycle Ch
eckpoints","Infectious disease","Diseases of metabolism","G1/S DNA Damage Checkpoints","Uptake and actions of bacterial toxins","Diseases of carbohydrate metabolism","p53-Dependent G1/S DNA damage che
ckpoint","Uptake and function of anthrax toxins","Transcriptional Regulation by TP53","Glycogen storage diseases","p53-Dependent G1 DNA Damage Response","TP53 Regulates Transcription of Cell Death Gen
es","Glycogen storage disease type II (GAA)","Stabilization of p53","CYP2E1 reactions","TP53 Regulates Transcription of Caspase Activators and Caspases","Autodegradation of the E3 ubiquitin ligase COP
1"}

> <broad_targets>
{CFTR,TRPV1}

> <broad_moa>
{"TRPV agonist"}

> <synonyms>
{Zucapsaicin,25775-90-0,25775900,Civamide,cis-Capsaicin,cisCapsaicin,(Z)-Capsaicin,(Z)Capsaicin,(Z)-N-(4-Hydroxy-3-methoxybenzyl)-8-methylnon-6-enamide,(Z)N(4Hydroxy3methoxybenzyl)8methylnon6enamide,U
NII-15OX67P384,UNII15OX67P384,(Z)-N-((4-hydroxy-3-methoxyphenyl)methyl)-8-methylnon-6-enamide,(Z)N((4hydroxy3methoxyphenyl)methyl)8methylnon6enamide,15OX67P384,"BRN 4261852",Civanex,(6Z)-N-((4-hyd,(6Z
)N((4hyd,T1109,T1062,SAM001246970,Capsaicin,CPD000449294}

> <pdid>
PD001884

> <targets>
{HSV,TRP Channel}

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

> <pubchem_cids>
{1548942}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 48 48  0  0  1  0            999 V2000
    7.7794  -12.0195    0.0000 C   0  0
    6.9125  -12.5180    0.0000 O   0  0
    7.7815  -10.5187    0.0000 N   0  0
    6.4833   -9.7656    0.0000 C   0  0  1  0  0  0
    5.1838  -10.5165    0.0000 C   0  0
    5.1833  -12.0173    0.0000 C   0  0
    3.8845  -12.7677    0.0000 O   0  0
    6.0494  -12.5173    0.0000 O   0  0
    6.4855   -8.2648    0.0000 C   0  0
    7.7858   -7.5171    0.0000 O   0  0
    5.1873   -7.5117    0.0000 N   0  0
    5.1894   -6.0109    0.0000 C   0  0  1  0  0  0
    6.4889   -5.2601    0.0000 C   0  0
    6.4894   -3.7601    0.0000 C   0  0
    7.7880   -6.0101    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 O   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
    1.2925   -3.7494    0.0000 C   0  0
   -0.0041   -2.9953    0.0000 O   0  0
    1.2873   -5.2494    0.0000 O   0  0
    9.0776  -12.7726    0.0000 C   0  0  2  0  0  0
   10.3802  -12.0271    0.0000 C   0  0
   11.6776  -12.7817    0.0000 C   0  0
   12.9802  -12.0362    0.0000 C   0  0
   14.2776  -12.7907    0.0000 C   0  0
   15.5794  -12.0456    0.0000 N   0  0
    9.0755  -14.2734    0.0000 N   0  0
   10.3737  -15.0265    0.0000 C   0  0
   11.6740  -14.2788    0.0000 O   0  0
   10.3716  -16.5273    0.0000 C   0  0  2  0  0  0
   11.6698  -17.2804    0.0000 C   0  0
   11.6676  -18.7813    0.0000 C   0  0
   12.9658  -19.5343    0.0000 C   0  0
   12.9637  -21.0352    0.0000 N   0  0
   14.2619  -21.7882    0.0000 C   0  0
   14.2598  -23.2882    0.0000 N   0  0
   15.5622  -21.0405    0.0000 N   0  0
    9.0712  -17.2751    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  4  9  1  0
  9 10  2  0
  9 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  0
 13 15  1  0
 12 16  1  0
 16 17  2  0
 16 18  1  0
 19 18  1  6
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 24 27  1  0
 19 28  1  0
 28 29  2  0
 28 30  1  0
  1 31  1  0
 31 32  1  6
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 31 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 40 48  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24765

> <plate>
PLATE 017

> <well>
D8

> <supplier_cmpd_name>
Thymopentin

> <ctcr_id>
11311

> <supplier_cmpd_id>
T2598

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

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"immune response stimulator"}

> <synonyms>
{THYMOPENTIN,69558-55-0,69558550,TP-5,TP5,Arg-Lys-Asp-Val-Tyr,ArgLysAspValTyr,ORF-15244,ORF15244,"Thymopoietin 32-36","Thymopoietin 3236","L-Tyrosine, L-arginyl-L-lysyl-L-a-aspartyl-L-valyl-","LTyrosi
ne, LarginylLlysylLaaspartylLvalyl",UNII-O3Y80ZF13F,UNIIO3Y80ZF13F,Thymopoietin,Timunox,O3Y80ZF13F,Sintomodulina,"ORF 15244","Thymopentin,(S)",NCGC00166412-01,NCGC0016641201,RK,T2598,Thymopentin}

> <pdid>
PD014629

> <targets>
{ER}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{451417}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 32 36  0  0  0  0            999 V2000
   -2.1274   -3.7878    0.0000 C   0  0
   -0.6566   -4.0826    0.0000 C   0  0
   -0.1770   -5.5038    0.0000 C   0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    2.6423   -0.0862    0.0000 C   0  0
    3.8914   -0.9168    0.0000 O   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990    1.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    0.0000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -7.7942    1.5000    0.0000 C   0  0
   -7.7942    3.0000    0.0000 C   0  0
   -9.0933    3.7500    0.0000 O   0  0
   -6.4952    3.7500    0.0000 C   0  0
   -5.1788    4.4691    0.0000 C   0  0
   -7.8115    4.4693    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.7321    2.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 18  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 12  1  0
 30 17  1  0
 30 31  1  0
 14 32  1  0
 32  4  1  0
 32  7  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24766

> <plate>
PLATE 017

> <well>
D9

> <supplier_cmpd_name>
Betulin

> <ctcr_id>
977

> <supplier_cmpd_id>
T3121

> <smiles>
CC(=C)C1CCC2(CO)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C12

> <pd_targets>
{TOP2A,PYGM,RELA}

> <pathway_gtopdb>
{Enzyme,"Transcription factor",Isomerase,Transferase}

> <pathway_chembl>
{Enzymes,"DNA topoisomerases"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,"Immune System",Mitotic,"Metabolism of carbohydrates","Innate Immune System","Mitotic G1 phase and G1/S transition","Glycogen metabolism","Toll-like Receptor Cascades","G0 and
 Early G1","Glycogen breakdown (glycogenolysis)","Toll Like Receptor 5 (TLR5) Cascade","Transcription of E2F targets under negative control by DREAM complex","MyD88 cascade initiated on plasma membran
e","TAK1 activates NFkB by phosphorylation and activation of IKKs complex"}

> <broad_targets>
{PYGM}

> <broad_moa>
{"ACAT inhibitor","sterol regulatory element binding protein (SREBP) inhibitor"}

> <synonyms>
{"Lup-20(29)-ene-3,28-diol","Lup20(29)ene3,28diol","Lup-20(29)-ene-3.beta.,28-diol","Lup20(29)ene3.beta.,28diol","Lup-20(30)-ene-3.beta.,28-diol","Lup20(30)ene3.beta.,28diol","Betulinic alcohol",NSC46
44,"Lup-20(30)-ene-3beta,28-diol","Lup20(30)ene3beta,28diol",NSC692218,"(3beta)-lup-20(29)-ene-3,28-diol","(3beta)lup20(29)ene3,28diol","Betulinol (obsol.)",Lup-20(29)-ene-3,Lup20(29)ene3,28-diol,28di
ol,T3121,"NSC 4644",Betulin,Betulol}

> <pdid>
PD001571

> <targets>
{Apoptosis,Endogenous Metabolite,Fatty Acid Synthase (FASN)}

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

> <pubchem_cids>
{221023}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 21 21  0  0  0  0            999 V2000
   10.4029   -2.9841    0.0000 C   0  0
   10.4003   -1.4841    0.0000 C   0  0
   11.6990   -0.7319    0.0000 C   0  0
   13.0002   -1.4796    0.0000 C   0  0
   14.2982   -0.7278    0.0000 O   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.3164   -2.2191    0.0000 C   0  0
   -1.3163   -2.2193    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  2  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 13  1  0
 19 20  1  0
 19 21  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24767

> <plate>
PLATE 017

> <well>
D10

> <supplier_cmpd_name>
Retinol

> <ctcr_id>
1451

> <supplier_cmpd_id>
T1183

> <smiles>
CC(=C\CO)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C

> <pd_targets>
{TSHR,MAPT,FFP,ALOX15,LGB,ALDH1A1,RBP4,NR2C2,KMT2A,MEN1,RORC,CYP3A4,RDH12,DHRS3,ALDH1A3,RETSAT,RDH11,DHRS4,RDH14,RDH8,LRAT,RDH5,RDH13,ALDH1A2,FTL}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Other cytosolic protein","Unclassified protein","Secreted protein","Transcription factor","Epigenetic regulator","Family A G protein-coupled receptor",Protease,Transferase
,Oxidoreductase,"Nuclear receptor",Reader,"Cytochrome P450","Peptide receptor (family A GPCR)","Cysteine protease","Nuclear hormone receptor subfamily 2",Bromodomain,"Nuclear hormone receptor subfamil
y 1","Cytochrome P450 family 3","Glycohormone receptor","Cysteine protease CA clan","Nuclear hormone receptor subfamily 2 group C","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 famil
y 3A","Cysteine protease C1A family","Nuclear hormone receptor subfamily 2 group C member 2","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","G protein-coupled receptors","Eicosanoid turnover","Fatty acid-binding proteins","Nuclear hormone receptors","Cytochrome P450","Glycoprotein hormone recepto
rs",Lipoxygenases,"2C. Testicular receptors","1F. Retinoic acid-related orphans","CYP3 family"}

> <pathway_reactome>
{Disease,"Neuronal System",Metabolism,"Signal Transduction","Gene expression (Transcription)","Infectious disease","Transmission across Chemical Synapses","Metabolism of lipids","Biological oxidations
","Signaling by GPCR","RNA Polymerase II Transcription","Signaling by Nuclear Receptors","Metabolism of vitamins and cofactors","Leishmania infection","Neurotransmitter receptors and postsynaptic sign
al transmission","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","GPCR downstream signalling","Generic Transcription Pathway","Signaling by Retin
oic Acid","Metabolism of fat-soluble vitamins","Leishmania parasite growth and survival","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DPA-derived SPMs","Ethanol oxidation","
G alpha (i) signalling events","Nuclear Receptor transcription pathway","Transcriptional regulation by RUNX3","Biosynthesis of DHA-derived SPMs","RA biosynthesis pathway","Retinoid metabolism and tran
sport","Anti-inflammatory response favouring Leishmania parasite infection","Post NMDA receptor activation events","Biosynthesis of DPAn-3 SPMs","Visual phototransduction","RUNX3 Regulates Immune Resp
onse and Cell Migration","Biosynthesis of maresins","ADORA2B mediated anti-inflammatory cytokines production","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived protectins and r
esolvins","The canonical retinoid cycle in rods (twilight vision)","Biosynthesis of maresin-like SPMs","The retinoid cycle in cones (daylight vision)","Vesicle-mediated transport","Membrane Traffickin
g","trans-Golgi Network Vesicle Budding","Golgi Associated Vesicle Biogenesis"}

> <broad_targets>
{ALDH1A1,ALDH1A2,ALDH1A3,DHRS3,DHRS4,LRAT,NR2C2,RBP1,RBP3,RDH11,RDH12,RDH13,RDH14,RDH5,RDH8,RETSAT,RHO,RLBP1,RXRA,RXRB,RXRG}

> <broad_moa>
{"retinoid receptor ligand"}

> <synonyms>
{Aquasynth,retinol,"Vitamin A",all-trans-Retinol,alltransRetinol,68-26-8,68268,"Vitamin A1",Alphalin,Axerophthol,Afaxin,"Vitamin A alcohol","Oleovitamin A","Chocola A",Alphasterol,Apostavit,Ophthalami
n,Agiolan,Agoncal,Anatola,Myvpack,Prepalin,Testavol,Veroftal,Aoral,Ape,T1183,1501203,Retinol,RETINOL}

> <pdid>
PD001451

> <targets>
{}

> <classes>
{"vitamin A"}

> <pubchem_cids>
{445354}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 53 57  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 O   0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 O   0  0
   -1.3070   -5.2502    0.0000 C   0  0  2  0  0  0
   -0.0934   -6.1101    0.0000 O   0  0
   -0.5570   -7.5366    0.0000 C   0  0
   -2.0570   -7.5366    0.0000 C   0  0  2  0  0  0
   -2.5205   -6.1100    0.0000 C   0  0  1  0  0  0
   -3.4697   -5.7954    0.0000 O   0  0
   -1.4252   -8.8971    0.0000 O   0  0
   -3.5336   -7.3575    0.0000 C   0  0
   -3.9407   -6.4441    0.0000 O   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -3.8964    0.7545    0.0000 O   0  0
   -5.2003   -1.4932    0.0000 C   0  0
   -6.4990   -0.7410    0.0000 C   0  0
   -7.8003   -1.4887    0.0000 C   0  0
   -9.0994   -0.7388    0.0000 C   0  0
  -10.3984   -1.4887    0.0000 C   0  0
  -10.3985   -2.9887    0.0000 C   0  0
   -9.0994   -3.7388    0.0000 C   0  0
   -7.8004   -2.9888    0.0000 C   0  0
  -11.6975   -3.7387    0.0000 O   0  0
  -11.6975   -0.7387    0.0000 O   0  0
   -2.5973    1.5031    0.0000 O   0  0
   -2.5951    3.0039    0.0000 C   0  0  2  0  0  0
   -1.2935    3.7495    0.0000 O   0  0
   -1.2883    5.2495    0.0000 C   0  0  2  0  0  0
   -2.5848    6.0040    0.0000 C   0  0  1  0  0  0
   -3.8864    5.2585    0.0000 C   0  0  2  0  0  0
   -3.8915    3.7585    0.0000 C   0  0  1  0  0  0
   -5.1932    3.0130    0.0000 O   0  0
   -5.1828    6.0129    0.0000 O   0  0
   -2.5796    7.5040    0.0000 O   0  0
    0.0133    5.9950    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
    2.6003    1.4978    0.0000 O   0  0
    3.8990    0.7455    0.0000 C   0  0
    5.2003    1.4932    0.0000 C   0  0
    6.4990    0.7410    0.0000 C   0  0
    7.8007    1.4864    0.0000 C   0  0
    9.0971    0.7320    0.0000 C   0  0
    9.0919   -0.7680    0.0000 C   0  0
    7.7903   -1.5135    0.0000 C   0  0
    6.4939   -0.7591    0.0000 C   0  0
   10.3884   -1.5225    0.0000 O   0  0
   10.3987    1.4775    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  6
  7  8  1  0
  9  8  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
 13 14  1  1
 12 15  1  1
 12 16  1  0
 16 17  1  0
  5 18  1  1
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 26 29  1  0
 25 30  1  0
  4 31  1  6
 32 31  1  1
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 32  1  0
 37 38  1  6
 36 39  1  6
 35 40  1  1
 34 41  1  6
  3 42  1  1
  2 43  1  6
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 46  1  0
 49 52  1  0
 48 53  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24768

> <plate>
PLATE 017

> <well>
D11

> <supplier_cmpd_name>
Forsythoside B

> <ctcr_id>
12316

> <supplier_cmpd_id>
T3893

> <smiles>
O1[C@H]([C@@H]([C@H]([C@@H]([C@H]1CO[C@@H]1OC[C@]([C@H]1O)(O)CO)OC(=O)/C=C/c1cc(c(cc1)O)O)O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)O)OCCc1cc(c(cc1)O)O

> <pd_targets>
{TRPV3}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Transient receptor potential channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Transient Receptor Potential channels"}

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

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Forsythoside B",81525-13-5,81525135,Forsythoside-B,ForsythosideB,MEGxp0_000314,MEGxp0000314,MEGxp0-000314,"MEGxp0 000314",ACon1_000521,ACon1000521,ACon1-000521,"ACon1 000521",GTPL10303,HMS3886D20,HY
-N0029,HYN0029,C34H44O19,s9184,ZINC85645325,AKOS027250812,CCG-270442,CCG270442,CS-6503,CS6503,MCULE-4364534872,MCULE4364534872,NCGC00169000-01,NCGC0016900001,AS-56592,AS56592,AT-36636,AT36636,N2495,Y0
083,T3893}

> <pdid>
PD065158

> <targets>
{NF-¦ÊB}

> <classes>
{NF-¦ªb}

> <pubchem_cids>
{23928102}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  9  9  0  0  1  0            999 V2000
    1.6281   -2.2462    0.0000 C   0  0
    1.0161   -3.6157    0.0000 O   0  0
    0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
    1.2135    0.3943    0.0000 N   0  0
    0.0000    1.2760    0.0000 C   0  0
    0.0000    2.7760    0.0000 O   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
    3.1202   -2.0921    0.0000 O   0  0
  1  2  2  0
  3  1  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  3  1  0
  1  9  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24769

> <plate>
PLATE 017

> <well>
E2

> <supplier_cmpd_name>
D-Pyroglutamic acid

> <ctcr_id>
13448

> <supplier_cmpd_id>
T4814

> <smiles>
C(=O)([C@H]1NC(=O)CC1)O

> <pd_targets>
{LMNA,AMPC}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ADAM28,AMY1A,AMY2A,AMY2B,ANG,CCL8,HCRT,IGLC1,KRTAP5-2,TFF2,VEGFA}

> <broad_moa>
{}

> <synonyms>
{"PYROGLUTAMIC ACI","L-Pyroglutamic acid","LPyroglutamic acid",98-79-3,98793,"Pidolic acid","Pyroglutamic acid",H-Pyr-OH,HPyrOH,5-oxo-L-proline,5oxoLproline,"(S)-5-Oxopyrrolidine-2-carboxylic Acid","(
S)5Oxopyrrolidine2carboxylic Acid","(2S)-5-oxopyrrolidine-2-carboxylic acid","(2S)5oxopyrrolidine2carboxylic acid",Pyroglutamate,L-5-Oxoproline,L5Oxoproline,"L-Proline, 5-oxo-","LProline, 5oxo",5-OXOP
ROLIN,5OXOPROLIN,T0507,T4814,"D-Pyroglutamic acid"}

> <pdid>
PD000152

> <targets>
{"Unusual Amino Acids"}

> <classes>
{Others}

> <pubchem_cids>
{7405}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 22 21  0  0  1  0            999 V2000
   11.4458   -3.5620    0.0000 Na  0  3
    8.9458   -3.5620    0.0000 Na  0  3
    6.4451   -1.8434    0.0000 O   0  0
    4.9531   -1.9978    0.0000 C   0  0  1  0  0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0  1  0  0  0
    2.7343   -2.9815    0.0000 O   0  0
    4.2010   -3.2956    0.0000 C   0  0  2  0  0  0
    4.8054   -4.6666    0.0000 C   0  0
    3.9195   -5.8781    0.0000 O   0  0
    4.5250   -7.2514    0.0000 P   0  0
    6.0162   -7.4132    0.0000 O   0  5
    5.1307   -8.6237    0.0000 O   0  5
    3.6396   -8.4623    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  8  9  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
  6 15  1  1
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 15  1  0
 21 22  2  0
M  CHG  4   1   1   2   1  12  -1  13  -1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24770

> <plate>
PLATE 017

> <well>
E3

> <supplier_cmpd_name>
2'-Deoxyuridine 5'-monophosphate disodium salt

> <ctcr_id>
13824

> <supplier_cmpd_id>
T4735

> <smiles>
[Na+].[Na+].O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)n1ccc(=O)[nH]c1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{215508,42155-08-8,42155088,"Disodium 2'-deoxyuridylate","Disodium 2'deoxyuridylate","2'-Deoxyuridine 5'-monophosphate disodium salt","2'Deoxyuridine 5'monophosphate disodium salt",UNII-6AG9V4748N,UNI
I6AG9V4748N,6AG9V4748N,MFCD00065282,"2'-DEOXYURIDINE-5'-MONOPHOSPHATE, DISODIUM SALT","2'DEOXYURIDINE5'MONOPHOSPHATE, DISODIUM SALT","2'-Deoxyuridine-5'-monophosphate disodium salt","2'Deoxyuridine5'm
onophosphate disodium salt","EINECS 255-687-","EINECS 255687",T4735}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{13957223}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 10  9  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24771

> <plate>
PLATE 017

> <well>
E4

> <supplier_cmpd_name>
L-(-)-Arabitol

> <ctcr_id>
1845

> <supplier_cmpd_id>
T4894

> <smiles>
OCC(O)C(O)C(O)CO

> <pd_targets>
{L3MBTL1,LMNA,RORC}

> <pathway_gtopdb>
{"Epigenetic regulator","Other nuclear protein",Reader,"Methyl-lysine/arginine binding protein","MBT domain","Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear h
ormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3"}

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

> <pathway_reactome>
{"Gene expression (Transcription)","Cell Cycle","RNA Polymerase II Transcription",Mitotic,"Generic Transcription Pathway","M Phase","Transcriptional Regulation by TP53","Mitotic Metaphase and Anaphase
","Regulation of TP53 Activity","Mitotic Anaphase","Regulation of TP53 Activity through Methylation","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation","Transcription
al regulation by RUNX3","RUNX3 Regulates Immune Response and Cell Migration"}

> <broad_targets>
{}

> <broad_moa>
{"mucolytic agent"}

> <synonyms>
{Pentitol,D-Arabitol,DArabitol,"pentane-1,2,3,4,5-pentol","pentane1,2,3,4,5pentol",arabitol(d),"Arabinitol, D-","Arabinitol, D",Adonitol;Adonite,"Arabitol, D-","Arabitol, D",NSC16868,NSC25288,"Arabini
tol, L-","Arabinitol, L",16277-71-7,16277717,"a pentitol",Arabinitol-,Arabinitol,NSC-25283,NSC25283,"Adonitol solution",DL-Xylitol,DLXylitol,"Pentitol #",NCGC00095537-0,NCGC000955370,T0589,T4894,T6640
,310002,211539,S2612,Xylitol,L-(-)-Arabitol,Ribitol,ADONITOL,ARABITOL(D)}

> <pdid>
PD000463

> <targets>
{Others}

> <classes>
{"",Others}

> <pubchem_cids>
{827}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 11 10  0  0  1  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 S   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0  1  0  0  0
    6.5000    0.7500    0.0000 N   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0992    0.7496    0.0000 O   0  0
    5.2030   -1.5008    0.0000 C   0  0
    3.9053   -2.2531    0.0000 O   0  0
    6.5032   -2.2490    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  2  0
  5  9  1  0
  9 10  1  0
  9 11  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24772

> <plate>
PLATE 017

> <well>
E5

> <supplier_cmpd_name>
N-Formyl-L-methionine

> <ctcr_id>
13825

> <supplier_cmpd_id>
T5055

> <smiles>
CSCC[C@@H](NC=O)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{FORMYLLMETHIONIN,fMet,N-formyl-methionine,Nformylmethionine,"D-Methionine, N-formyl-","DMethionine, Nformyl","(2R)-2-formamido-4-(methylsulfanyl)butanoic acid","(2R)2formamido4(methylsulfanyl)butanoi
c acid",SCHEMBL987829,ZINC1742333,AKOS006284756,44978-50-9,44978509,"(R)-2-Formylamino-4-(methylthio)butyric acid","(R)2Formylamino4(methylthio)butyric acid",T5055,N-Formyl-L-methionine}

> <pdid>
PD006194

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{6995182}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  2  3
 10  4  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24773

> <plate>
PLATE 017

> <well>
E6

> <supplier_cmpd_name>
6-Hydroxypyridine-3-carboxylic acid

> <ctcr_id>
13826

> <supplier_cmpd_id>
T4816

> <smiles>
OC(=O)C1=CN=C(O)C=C1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"HYDROXYNICOTINIC ACI","6-Hydroxynicotinic acid","6Hydroxynicotinic acid",5006-66-6,5006666,"6-hydroxypyridine-3-carboxylic acid","6hydroxypyridine3carboxylic acid","2-Hydroxy-5-pyridinecarboxylic ac
id","2Hydroxy5pyridinecarboxylic acid","6-Hydroxy nicotinic acid","6Hydroxy nicotinic acid",6-Hydroxynicotinate,6Hydroxynicotinate,"2-Pyridone-5-carboxylic acid","2Pyridone5carboxylic acid","3-Pyridin
ecarboxylic acid","3Pyridinecarboxylic acid",1,6-dihydro,6dihydro,T4816,"6-Hydroxypyridine-3-carboxylic acid"}

> <pdid>
PD124003

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{72924}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 13 12  0  0  0  0            999 V2000
    7.7999    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2992    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  1  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24774

> <plate>
PLATE 017

> <well>
E7

> <supplier_cmpd_name>
12-Hydroxydodecanoic acid

> <ctcr_id>
12112

> <supplier_cmpd_id>
T4879

> <smiles>
C(CCCCC(=O)O)CCCCO

> <pd_targets>
{NS1,PLG,LMNA,KMT2A,MEN1,RECQL,THRB,PLAT,LPA,GPR84,NPSR1,BLM,NFKB1,SLC6A1}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,"Other nuclear protein","Epigenetic regulator","Transcription factor",Protease,Reader,"Nuclear receptor","Serine protease",Bromodomain,"Nuclear hormone receptor subfamil
y 1","Serine protease PA clan","Nuclear hormone receptor subfamily 1 group A","Serine protease S1A subfamily","Nuclear hormone receptor subfamily 1 group A member 2","Membrane receptor","Family A G pr
otein-coupled receptor","Other cytosolic protein",Transporter,"Electrochemical transporter","Peptide receptor (family A GPCR)","SLC superfamily of solute carriers","Short peptide receptor (family A GP
CR)","SLC06 neurotransmitter transporter family","Neuropeptide receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Peptidases and proteinases","Nuclear hormone receptors","PA: Serine (S) Peptidases","1A. Thyroid hormone receptors","S1: Chymotrypsin","G protein-coupled receptors","Orphan and oth
er 7TM receptors","Class A Orphans",Transporters,"SLC superfamily of solute carriers","Neuropeptide S receptor","SLC6 neurotransmitter transporter family","GABA transporter subfamily"}

> <pathway_reactome>
{Hemostasis,"Cell Cycle","Metabolism of proteins","Signal Transduction","Transport of small molecules","Platelet activation","signaling and aggregation",Mitotic,"Post-translational protein modificatio
n","Signaling by Receptor Tyrosine Kinases","Plasma lipoprotein assembly",remodeling,"and clearance","Response to elevated platelet cytosolic Ca2+","M Phase",SUMOylation,"Signaling by PDGF","Plasma li
poprotein remodeling","Platelet degranulation","Mitotic Metaphase and Anaphase","SUMO E3 ligases SUMOylate target proteins","LDL remodeling","Mitotic Anaphase","SUMOylation of intracellular receptors"
,"Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation",Disease,"Infectious disease","Leishmania infection","Leishmania parasite growth and survival","Anti-inflammatory r
esponse favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory cytokines production","DNA Repair","Immune System","Neuronal System","DNA Double-Strand Break Repair","Cytokine Sig
naling in Immune system","Transmission across Chemical Synapses","Homology Directed Repair","Signaling by Interleukins","Neurotransmitter release cycle","HDR through Homologous Recombination (HRR) or 
Single Strand Annealing (SSA)","Interleukin-1 family signaling","GABA synthesis",release,"reuptake and degradation","HDR through Homologous Recombination (HRR)","Interleukin-1 signaling","Reuptake of 
GABA","Homologous DNA Pairing and Strand Exchange","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{LPA,PLAT,PLG}

> <broad_moa>
{"plasminogen activator inhibitor"}

> <synonyms>
{"0HYDROXYDECANOIC ACI","10-Hydroxydecanoic acid","10Hydroxydecanoic acid",1679-53-4,1679534,10-Hydroxydecanoate,10Hydroxydecanoate,"10-hydroxycapric acid","10hydroxycapric acid","Decanoic acid, 10-hy
droxy-","Decanoic acid, 10hydroxy",UNII-NP03XO416B,UNIINP03XO416B,MFCD00010510,"10-hydroxy capric acid","10hydroxy capric acid","10-hydroxy-decanoic acid","10hydroxydecanoic acid","NSC 15139",NP03XO41
6B,10-Hydroxydecano,10Hydroxydecano,TMO2685,T4879,"10-Hydroxydecanoic Acid","12-Hydroxydodecanoic acid"}

> <pdid>
PD002819

> <targets>
{Antibacterial}

> <classes>
{Microbiology&virology}

> <pubchem_cids>
{74300}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 38 39  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    2.6003    1.4978    0.0000 O   0  0
    3.8990    0.7455    0.0000 C   0  0
    5.2003    1.4932    0.0000 C   0  0  1  0  0  0
    5.2004    2.9933    0.0000 O   0  0
    6.4995    3.7433    0.0000 C   0  0  2  0  0  0
    6.4964    5.2441    0.0000 O   0  0
    5.1956    5.9927    0.0000 C   0  0
    5.1925    7.4935    0.0000 C   0  0  1  0  0  0
    6.4903    8.2458    0.0000 H   0  0
    3.8948    6.7413    0.0000 O   0  0
    3.8917    8.2421    0.0000 C   0  0  1  0  0  0
    2.5940    7.4899    0.0000 H   0  0
    5.1895    8.9944    0.0000 O   0  0
    3.8887    9.7429    0.0000 C   0  0  2  0  0  0
    5.1864   10.4952    0.0000 O   0  0
    2.5909    8.9907    0.0000 H   0  0
    2.5879   10.4915    0.0000 C   0  0  1  0  0  0
    1.2901    9.7393    0.0000 H   0  0
    1.2874   11.2391    0.0000 O   0  0
    2.5848   11.9924    0.0000 C   0  0
    1.2847   12.7405    0.0000 O   0  0
    7.7985    2.9933    0.0000 C   0  0  2  0  0  0
    9.0975    3.7432    0.0000 O   0  0
    7.7985    1.4933    0.0000 C   0  0  1  0  0  0
    9.0975    0.7432    0.0000 O   0  0
    6.4994    0.7433    0.0000 C   0  0  1  0  0  0
    6.4994   -0.7567    0.0000 O   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0031    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  6
  4  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  6
 11 14  1  0
 14 15  1  0
 14 16  1  1
 14 17  1  0
 17 18  1  0
 17 19  1  6
 17 20  1  0
 20 21  1  6
 20 22  1  0
 20 23  1  0
 23 24  2  0
  8 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  1
 27 29  1  0
 29  6  1  0
 29 30  1  1
  3 31  1  0
 31 32  1  0
 32 33  1  1
 33 34  1  0
 32 35  1  0
 35 36  1  1
 35 37  1  0
 37  2  1  0
 37 38  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24775

> <plate>
PLATE 017

> <well>
E8

> <supplier_cmpd_name>
Manninotriose

> <ctcr_id>
13127

> <supplier_cmpd_id>
T3A2414

> <smiles>
O[C@H]1[C@@H](OC[C@H]2O[C@H](OC[C@@]([H])(O)[C@@]([H])(O)[C@@](O)([H])[C@@]([H])(O)C=O)[C@H](O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{Manninotriose,13382-86-0,13382860,alpha-D-Galp-(1->6)-alpha-D-Galp-(1->6)-D-Glu,alphaDGalp(1>6)alphaDGalp(1>6)DGlu,Q61041492,alpha-D-galactopyranosyl-(1->6)-alpha-D-galactopyranosyl-(1->6)-D-glucose,
alphaDgalactopyranosyl(1>6)alphaDgalactopyranosyl(1>6)Dglucose,O-alpha-D-galactopyranosyl-(1-6)-O-alpha-D-galactopyranosyl-(1-6)-D-glucose,OalphaDgalactopyranosyl(16)OalphaDgalactopyranosyl(16)Dglucos
e,SCHEMBL207,T3A2414}

> <pdid>
PD062958

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5461026}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 42 46  0  0  0  0            999 V2000
   -3.9277   -9.7248    0.0000 C   0  0
   -3.9225   -8.2248    0.0000 C   0  0
   -5.2189   -7.4702    0.0000 C   0  0
   -5.2137   -5.9702    0.0000 C   0  0
   -3.9120   -5.2248    0.0000 C   0  0
   -2.6155   -5.9792    0.0000 C   0  0
   -2.6208   -7.4793    0.0000 O   0  0
   -1.3117   -5.2360    0.0000 O   0  0
   -0.0156   -5.9927    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2935   -3.7495    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -6.4971   -0.7525    0.0000 C   0  0
   -7.7950   -1.5046    0.0000 C   0  0
   -7.7926   -3.0046    0.0000 C   0  0
   -6.4923   -3.7525    0.0000 C   0  0
   -5.1945   -3.0005    0.0000 C   0  0
   -9.0904   -3.7567    0.0000 O   0  0
   -9.0952   -0.7567    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
    5.1932   -3.0130    0.0000 O   0  0
    5.1828   -6.0130    0.0000 O   0  0
    2.5796   -7.5040    0.0000 O   0  0
   -3.9068   -3.7248    0.0000 O   0  0
   -6.5101   -5.2157    0.0000 O   0  0
   -6.5205   -8.2157    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 20  1  0
 26 27  2  3
 27 17  1  0
 24 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  2  3
 33 28  1  0
 31 34  1  0
 30 35  1  0
 19 36  1  0
 13 37  1  0
 12 38  1  0
 11 39  1  0
  5 40  1  0
  4 41  1  0
  3 42  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24776

> <plate>
PLATE 017

> <well>
E9

> <supplier_cmpd_name>
Eriocitrin

> <ctcr_id>
13621

> <supplier_cmpd_id>
T6S0221

> <smiles>
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O

> <pd_targets>
{DPP4}

> <pathway_gtopdb>
{Enzyme,Protease,"Serine protease","Serine protease SC clan","Serine protease S9B subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","SC: Serine (S) Peptidases","S9: Prolyl oligopeptidase"}

> <pathway_reactome>
{"Metabolism of proteins","Peptide hormone metabolism","Incretin synthesis",secretion,"and inactivation",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Eriocitrin,13463-28-0,13463280,SCHEMBL16362160,BCP20720,AK608431,"Eriodictioside;Eriodictyol 7-O-rutinoside","Eriodictioside;Eriodictyol 7Orutinoside",DB-042246,DB042246,T6S0221}

> <pdid>
PD087909

> <targets>
{"Carbonic Anhydrase VA isozyme"}

> <classes>
{Metabolism}

> <pubchem_cids>
{3564542}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 42 43  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    1.3164    2.2191    0.0000 C   0  0
   -1.3163    2.2193    0.0000 C   0  0
    2.6003    1.4978    0.0000 C   0  0
    3.8990    0.7455    0.0000 C   0  0
    5.2003    1.4932    0.0000 C   0  0
    6.4990    0.7410    0.0000 C   0  0
    7.8003    1.4887    0.0000 C   0  0
    9.0990    0.7365    0.0000 C   0  0
   10.4003    1.4842    0.0000 C   0  0
   11.6989    0.7320    0.0000 C   0  0
   13.0002    1.4797    0.0000 C   0  0
   14.2989    0.7275    0.0000 C   0  0
   15.6002    1.4752    0.0000 C   0  0
   16.8989    0.7229    0.0000 C   0  0
   16.8963   -0.7770    0.0000 C   0  0
   18.2002    1.4707    0.0000 C   0  0
   19.4989    0.7184    0.0000 C   0  0
   20.8002    1.4662    0.0000 C   0  0
   22.0989    0.7139    0.0000 C   0  0
   22.0962   -0.7861    0.0000 C   0  0
   23.4001    1.4617    0.0000 C   0  0
   24.6988    0.7094    0.0000 C   0  0
   26.0001    1.4572    0.0000 C   0  0
   26.0002    2.9572    0.0000 C   0  0
   27.2993    3.7072    0.0000 C   0  0
   28.5983    2.9572    0.0000 C   0  0
   28.5983    1.4572    0.0000 C   0  0
   27.2992    0.7072    0.0000 C   0  0
   25.9828   -0.0119    0.0000 C   0  0
   28.6155   -0.0121    0.0000 C   0  0
   29.8973    3.7071    0.0000 O   0  0
   24.7012    3.7073    0.0000 C   0  0
   10.4029    2.9842    0.0000 C   0  0
    5.2029    2.9932    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  0
  4  9  1  0
  4 10  1  0
  3 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  3
 27 28  1  0
 27 29  1  0
 29 30  2  3
 30 31  1  0
 31 32  2  3
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 31  1  0
 36 37  1  0
 36 38  1  0
 34 39  1  0
 32 40  1  0
 17 41  1  0
 13 42  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24777

> <plate>
PLATE 017

> <well>
E10

> <supplier_cmpd_name>
Zeaxanthin

> <ctcr_id>
12385

> <supplier_cmpd_id>
TMS2180

> <smiles>
CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CC(CC2(C)C)O)C)C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AK128409,FT-0603355,FT0603355,TMS2180,Zeaxanthin}

> <pdid>
PD013710

> <targets>
{Antioxidant}

> <classes>
{Immunology/Inflammation,oxidation-reduction}

> <pubchem_cids>
{534748}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 37 39  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    1.3170    2.2180    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -3.8964    0.7545    0.0000 O   0  0
   -5.2003   -1.4932    0.0000 C   0  0
   -6.4990   -0.7410    0.0000 C   0  0
   -7.8003   -1.4887    0.0000 C   0  0
   -9.0994   -0.7388    0.0000 C   0  0
  -10.3984   -1.4887    0.0000 C   0  0
  -10.3985   -2.9887    0.0000 C   0  0
  -11.6975   -3.7387    0.0000 O   0  0
   -9.0994   -3.7388    0.0000 C   0  0
   -9.0995   -5.2388    0.0000 O   0  0
   -7.8004   -2.9888    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6016   -2.9971    0.0000 O   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -2.6109   -7.4996    0.0000 C   0  0
   -3.9099   -8.2497    0.0000 C   0  0
   -3.9099   -9.7497    0.0000 C   0  0
   -2.6109  -10.4997    0.0000 C   0  0
   -2.6110  -11.9997    0.0000 O   0  0
   -1.3119   -9.7497    0.0000 C   0  0
   -0.0128  -10.4998    0.0000 O   0  0
   -1.3118   -8.2497    0.0000 C   0  0
   -1.2999    2.2084    0.0000 C   0  0
   -2.5993    1.4590    0.0000 O   0  0
   -1.2998    3.7084    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 13  1  0
  7 21  1  0
 21  2  1  0
 21 22  1  1
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  2  0
 34 27  1  0
  4 35  1  0
 35 36  2  0
 35 37  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24778

> <plate>
PLATE 017

> <well>
E11

> <supplier_cmpd_name>
Isochlorogenic acid B

> <ctcr_id>
16207

> <supplier_cmpd_id>
T6S1525

> <smiles>
O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H]1OC(=O)\C=C\c3ccc(O)c(O)c3)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"3,4-Di-O-caffeoylquinic acid","Isochlorogenic acid B",HY-N0057,"3,4-Dicaffeoylquinic acid","3,4-Dicaffeoylquinic acid"}

> <pdid>
PD012055

> <targets>
{Apoptosis,Endogenous Metabolite,Glucosidase,Influenza Virus}

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

> <pubchem_cids>
.

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 22 21  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   20.7998    0.0000    0.0000 C   0  0
   22.0998    0.7500    0.0000 C   0  0
   23.3998    0.0000    0.0000 C   0  0
   24.6998    0.7500    0.0000 C   0  0
   24.6998    2.2500    0.0000 O   0  0
   25.9991    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24779

> <plate>
PLATE 017

> <well>
F2

> <supplier_cmpd_name>
Arachidic acid

> <ctcr_id>
13330

> <supplier_cmpd_id>
T4775

> <smiles>
CCCCCCCCCCCCCCCCCCCC(O)=O

> <pd_targets>
{FFAR4,FFAR1,LEF,PPARA,PPARD,PPARG,GPR84,TLR2,TSHR,ALDH1A1,SLC22A6,SLC22A8,FABP5,FABP2,FABP4,ACHE,FABP3,OR51E2,SLC22A20,ALOX15,KMT2A,MEN1,HSD17B10,FFAR3,FFAR2,RORC,AKR1B1}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Transcription factor",Protease,"Family A G protein-coupled receptor","Nuclear receptor","Toll-like and Il-1 receptors","Cysteine protease","Small molecule receptor (family
 A GPCR)","Metallo protease","Nuclear hormone receptor subfamily 1","Cysteine protease CA clan","Lipid-like ligand receptor (family A GPCR)","Metallo protease MAE clan","Nuclear hormone receptor subfa
mily 1 group C","Cysteine protease C1A family","Free fatty acid receptor","Metallo protease M34 family","Nuclear hormone receptor subfamily 1 group C member 1","Nuclear hormone receptor subfamily 1 gr
oup C member 2","Nuclear hormone receptor subfamily 1 group C member 3",Transporter,Oxidoreductase,"Electrochemical transporter","Peptide receptor (family A GPCR)","SLC superfamily of solute carriers"
,"Glycohormone receptor","SLC22 family of organic cation and anion transporters","Auxiliary transport protein","Unclassified protein","Fatty acid binding protein family",Hydrolase,"Epigenetic regulato
r",Reader,Bromodomain,"Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Nuclear hormone receptors","Catalytic receptors","Free fatty acid receptors","1C. Peroxisome proliferator-activated receptors","Orphan and other 7TM receptors
","Pattern recognition receptors","Class A Orphans","Toll-like receptor family",Transporters,"SLC superfamily of solute carriers","Glycoprotein hormone receptors","SLC22 family of organic cation and a
nion transporters","Organic anion transporters (OATs)","Other protein targets",Enzymes,"Fatty acid-binding proteins","Acetylcholine turnover","Orphan or poorly characterized SLC22 family members","Eic
osanoid turnover",Lipoxygenases,"1F. Retinoic acid-related orphans","1.-.-.- Oxidoreductases"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,Disease,"Gene expression (Transcription)","Immune System","Signaling by GPCR","Integration of energy metabolism","Infectious disease","Metabolism of lipids","The citr
ic acid (TCA) cycle and respiratory electron transport","RNA Polymerase II Transcription","Innate Immune System","GPCR ligand binding","Regulation of insulin secretion","Uptake and actions of bacteria
l toxins","Metabolism of steroids","Pyruvate metabolism and Citric Acid (TCA) cycle","Generic Transcription Pathway","Leishmania infection","Toll-like Receptor Cascades","Class A/1 (Rhodopsin-like rec
eptors)","Free fatty acids regulate insulin secretion","Uptake and function of anthrax toxins","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Pyruvate metabolism","Transcriptional Regulati
on by MECP2","Leishmania parasite growth and survival","Toll Like Receptor 2 (TLR2) Cascade","Free fatty acid receptors","Fatty Acids bound to GPR40 (FFAR1) regulate insulin secretion","Activation of 
gene expression by SREBF (SREBP)","Regulation of pyruvate dehydrogenase (PDH) complex","MECP2 regulates transcription factors","Anti-inflammatory response favouring Leishmania parasite infection","Tol
l Like Receptor TLR6:TLR2 Cascade","ADORA2B mediated anti-inflammatory cytokines production","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","Transport of small molecules","Biological oxidatio
ns","SLC-mediated transmembrane transport","Phase I - Functionalization of compounds","Transport of bile salts and organic acids","metal ions and amine compounds","Ethanol oxidation","Organic cation/a
nion/zwitterion transport","Organic anion transport","Triglyceride metabolism","Phospholipid metabolism","GPCR downstream signalling","Triglyceride catabolism","Glycerophospholipid biosynthesis","G al
pha (s) signalling events","Synthesis of PC","Olfactory Signaling Pathway","Metabolism of amino acids and derivatives","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain amino
 acid catabolism","Biosynthesis of DPA-derived SPMs","Biosynthesis of DPAn-3 SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins","Transcriptional regulation by RUNX3","RUNX3 Regulates Immu
ne Response and Cell Migration","Metabolism of steroid hormones","Pregnenolone biosynthesis"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"RACHIDIC ACI","Arachidic acid","Icosanoic acid","EICOSANOIC ACID",506-30-9,506309,"Arachic acid","n-Eicosanoic acid","nEicosanoic acid","Arachidinic acid",eicosanoate,UNII-PQB8MJD4RB,UNIIPQB8MJD4RB,
"Elcosanoic Acid",MFCD00002755,"NSC 93983",CHEBI:28822,"EICOSANO1C ACID",C20:0,PQB8MJD4RB,n-eic,neic}

> <pdid>
PD156167

> <targets>
{Others,Endogenous Metabolite}

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

> <pubchem_cids>
{10467}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 51 54  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 O   0  0
    1.3070   -5.2502    0.0000 C   0  0
    0.0093   -6.0025    0.0000 O   0  0
    2.6078   -5.9988    0.0000 C   0  0
    2.6109   -7.4996    0.0000 C   0  0
    1.3125   -8.2522    0.0000 C   0  0
    1.3142   -9.7531    0.0000 C   0  0
    0.0165  -10.5053    0.0000 O   0  0
    2.6143  -10.5012    0.0000 O   0  0
    3.9117   -8.2481    0.0000 C   0  0
    5.2095   -7.4959    0.0000 O   0  0
    3.9148   -9.7490    0.0000 O   0  0
    5.2157  -10.4975    0.0000 C   0  0
    5.2188  -11.9983    0.0000 C   0  0
    6.5178  -12.7484    0.0000 C   0  0
    6.5178  -14.2484    0.0000 C   0  0
    5.2188  -14.9984    0.0000 C   0  0
    3.9198  -14.2485    0.0000 C   0  0
    3.9197  -12.7485    0.0000 C   0  0
    5.2158  -16.4993    0.0000 O   0  0
    3.9150  -17.2479    0.0000 C   0  0
    3.9097  -18.7479    0.0000 C   0  0
    2.6081  -19.4934    0.0000 C   0  0
    1.3117  -18.7390    0.0000 C   0  0
    1.3168  -17.2390    0.0000 C   0  0
    2.6184  -16.4934    0.0000 O   0  0
    0.0212  -16.4814    0.0000 C   0  0
    0.0285  -14.9815    0.0000 O   0  0
    0.0101  -19.4845    0.0000 O   0  0
    2.6030  -20.9934    0.0000 O   0  0
    5.2062  -19.5024    0.0000 O   0  0
    1.3105   -6.7521    0.0000 O   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -2.6005    2.9949    0.0000 O   0  0
   -5.1977    2.9828    0.0000 C   0  0
   -5.1903    1.4829    0.0000 O   0  0
   -5.2089    5.9859    0.0000 O   0  0
   -2.6160    7.4949    0.0000 O   0  0
   -0.0128    6.0039    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 12 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  3
 26 21  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 28  1  0
 32 34  1  0
 34 35  1  0
 31 36  1  0
 30 37  1  0
 29 38  1  0
 12 39  1  0
  3 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 41  1  0
 45 47  1  0
 47 48  1  0
 44 49  1  0
 43 50  1  0
 42 51  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24780

> <plate>
PLATE 017

> <well>
F3

> <supplier_cmpd_name>
Parishin B

> <ctcr_id>
13086

> <supplier_cmpd_id>
T3S1816

> <smiles>
C1=CC(=CC=C1COC(=O)CC(CC(=O)O)(C(=O)OCC2=CC=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)O)OC4C(C(C(C(O4)CO)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{174972-79-3,174972793,AKOS037514769,T3S1816,"Parishin B"}

> <pdid>
PD088041

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{75061243}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 27 32  0  0  0  0            999 V2000
    2.5981    0.0000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    1.2990   -3.7500    0.0000 C   0  0
    2.5981   -3.0000    0.0000 C   0  0
    2.5981   -1.5000    0.0000 C   0  0
    3.8971   -0.7500    0.0000 C   0  0
    5.1962   -1.5000    0.0000 C   0  0
    5.1962   -3.0000    0.0000 C   0  0
    3.8971   -3.7500    0.0000 C   0  0
    4.2086   -5.2165    0.0000 O   0  0
    5.7004   -5.3733    0.0000 C   0  0
    6.3105   -4.0030    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -5.3228   -1.2136    0.0000 O   0  0
   -6.2045    0.0000    0.0000 C   0  0
   -5.3229    1.2135    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10  5  1  0
 10 11  1  0
 11  2  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15  2  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 14  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 12 23  1  0
  8 24  1  0
 24 25  1  0
 25 26  1  0
 26  7  1  0
  3 27  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24781

> <plate>
PLATE 017

> <well>
F4

> <supplier_cmpd_name>
(+)-Corynoline

> <ctcr_id>
12015

> <supplier_cmpd_id>
T6S2356

> <smiles>
CC12C(CC3=CC4=C(C=C3C1N(CC5=C2C=CC6=C5OCO6)C)OCO4)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{+)CORYNOLIN,DB-050217,DB050217,T6S2356,(+)-Corynoline}

> <pdid>
PD086978

> <targets>
{AChE}

> <classes>
{Neuroscience}

> <pubchem_cids>
{185284}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  8  7  0  0  0  0            999 V2000
    2.6000   -1.5000    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 O   0  0
    0.0007    0.0004    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 O   0  0
    5.1992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  2  6  1  0
  6  7  1  0
  6  8  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24782

> <plate>
PLATE 017

> <well>
F5

> <supplier_cmpd_name>
Methylmalonic acid

> <ctcr_id>
13827

> <supplier_cmpd_id>
T4817

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

> <pd_targets>
{AMPC,SUCNR1}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Hydrolase,"Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Carboxylic acid receptor","Succinate receptor"}

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

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

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Methylmalonic acid","2-Methylmalonic acid","2Methylmalonic acid",516-05-2,516052,"2-Methylpropanedioic acid","2Methylpropanedioic acid","Isosuccinic acid",methylmalonate,"Propanedioic acid, methyl-"
,"Propanedioic acid, methyl","1,1-Ethanedicarboxylic acid","1,1Ethanedicarboxylic acid","methylpropanedioic acid","Malonic acid, methyl-","Malonic acid, methyl","METHYL MA",T4817}

> <pdid>
PD006899

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{487}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 25 25  0  0  0  0            999 V2000
   20.7995   -1.4656    0.0000 C   0  0
   19.4989   -0.7183    0.0000 C   0  0
   18.2002   -1.4705    0.0000 C   0  0
   16.8989   -0.7228    0.0000 C   0  0
   15.6002   -1.4751    0.0000 C   0  0
   14.2989   -0.7273    0.0000 C   0  0
   13.0002   -1.4796    0.0000 C   0  0
   11.6990   -0.7319    0.0000 C   0  0
   11.6949    0.7689    0.0000 C   0  0
   10.3936    1.5167    0.0000 C   0  0
   10.3896    3.0175    0.0000 C   0  0
    9.0883    3.7652    0.0000 C   0  0
    9.0842    5.2660    0.0000 C   0  0
    7.7829    6.0138    0.0000 C   0  0
    7.7789    7.5146    0.0000 C   0  0
    6.4776    8.2623    0.0000 C   0  0
    5.1816    7.5070    0.0000 C   0  0
    3.8795    8.2516    0.0000 C   0  0
    3.8734    9.7516    0.0000 C   0  0
    5.1693   10.5070    0.0000 C   0  0
    5.1631   12.0070    0.0000 O   0  0
    6.4714    9.7623    0.0000 C   0  0
    7.7696   10.5154    0.0000 C   0  0
    7.7661   12.0154    0.0000 O   0  0
    9.0707    9.7689    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 16  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24783

> <plate>
PLATE 017

> <well>
F6

> <supplier_cmpd_name>
Ginkgolic acid C15:1

> <ctcr_id>
4308

> <supplier_cmpd_id>
T6S2123

> <smiles>
CCCCCC\C=C/CCCCCCCc1cccc(O)c1C(O)=O

> <pd_targets>
{PLCG1,KDM4E,MAPT,ALD,SGMS2,SAE1,F3,F7,HSD17B10,ALOX15,SGMS1,MMP2,LOX1.1,FASN,ACHE}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other cytosolic protein","Unclassified protein","Membrane receptor",Eraser,Transferase,Protease,Oxidoreductase,"Lysine demethylase","Serine protease","Metallo protease"
,"Cysteine protease","Jumonji domain-containing","Serine protease PA clan","Metallo protease MAM clan","Cysteine protease CA clan","Serine protease S1A subfamily","Metallo protease M10A subfamily","Cy
steine protease C1A family",Hydrolase}

> <pathway_chembl>
{Enzymes,"Glycerophospholipid turnover","Chromatin modifying enzymes","Ceramide turnover","Eicosanoid turnover","Peptidases and proteinases","2.3.1.-  Acyltransferases","Phosphoinositide-specific phos
pholipase C","1.14.11.- Histone demethylases","Sphingomyelin synthase",Lipoxygenases,"MA: Metallo (M) Peptidases","M10: Matrix metallopeptidase","Acetylcholine turnover"}

> <pathway_reactome>
{Disease,"Neuronal System",Metabolism,"Metabolism of proteins","Developmental Biology","Signal Transduction","Infectious disease","Transmission across Chemical Synapses","Metabolism of lipids","Post-t
ranslational protein modification","Metabolism of amino acids and derivatives","Nervous system development","Signaling by Receptor Tyrosine Kinases","Leishmania infection","Neurotransmitter receptors 
and postsynaptic signal transmission","Sphingolipid metabolism",SUMOylation,"Branched-chain amino acid catabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Axon guidance","Metaboli
sm of steroids","Signaling by NTRKs","Leishmania parasite growth and survival","Activation of NMDA receptors and postsynaptic events","Sphingolipid de novo biosynthesis","Processing and activation of 
SUMO","Biosynthesis of DPA-derived SPMs","EPH-Ephrin signaling","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Signaling by NTRK1 (TRKA)","Anti-inflammatory response favouring Leishmania p
arasite infection","Post NMDA receptor activation events","SUMO is conjugated to E1 (UBA2:SAE1)","Biosynthesis of DPAn-3 SPMs","EPH-ephrin mediated repulsion of cells","Activation of gene expression b
y SREBF (SREBP)","Nuclear Events (kinase and transcription factor activation)","FCGR3A-mediated IL10 synthesis","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived protectins and
 resolvins","NGF-stimulated transcription","Phospholipid metabolism","Glycerophospholipid biosynthesis","Synthesis of PC"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Ginkgolic acid",22910-60-7,22910607,"Ginkgoic acid","Ginkgolic acid I","Ginkgolic acid C15:1","Romanicardic acid","Gingkolic Acid","2-hydroxy-6-((Z)-pentadec-8-enyl)benzoic acid","2hydroxy6((Z)penta
dec8enyl)benzoic acid",CHEBI:5354,CHEMBL445177,MFCD03093717,"Ginkgolic acid (C15:1)",Benz,T6S2123,T6S2116,1505247,"Ginkgolic acid C17:1","GINKGOLIC ACID"}

> <pdid>
PD012306

> <targets>
{}

> <classes>
{antitubercular,antibacterial}

> <pubchem_cids>
{5281858}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 24 23  0  0  0  0            999 V2000
   14.2999    2.2500    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    7.7999   -1.5000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   19.4998    2.2500    0.0000 C   0  0
   20.7998    0.0000    0.0000 C   0  0
   22.0991    0.7496    0.0000 O   0  0
   20.7998   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
  2 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 21  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24784

> <plate>
PLATE 017

> <well>
F7

> <supplier_cmpd_name>
Crocetin

> <ctcr_id>
12931

> <supplier_cmpd_id>
T4S0171

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

> <pd_targets>
{PTGS1}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover",Cyclooxygenase}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Fatty acid metabolism","Arachidonic acid metabolism","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)"}

> <broad_targets>
{}

> <broad_moa>
{"glutamate receptor antagonist"}

> <synonyms>
{trans-Crocetin,transCrocetin,"2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid","2,6,11,15tetramethylhexadeca2,4,6,8,10,12,14heptaenedioic acid",8022-19-3,8022193,BCP10848,AKOS030242
218,AK145425,NCI60_003871,NCI60003871,NCI60-003871,"NCI60 003871",DB-047289,DB047289,DB-056421,DB056421,FT-0624098,FT0624098,FT-0636605,FT0636605,"Trans-crocetin; Transcrocetin; TSC; NSC 407300","Tran
scrocetin; Transcrocetin; TSC; NSC 407300",T4S0171,Crocetin}

> <pdid>
PD077077

> <targets>
{Others,Endogenous Metabolite,iGluR}

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

> <pubchem_cids>
{73245}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 12 13  0  0  0  0            999 V2000
   -1.2250   -6.6252    0.0000 N   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  4  1  0
 12  7  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24785

> <plate>
PLATE 017

> <well>
F8

> <supplier_cmpd_name>
Tryptophol

> <ctcr_id>
1375

> <supplier_cmpd_id>
T4876

> <smiles>
NCCc1c[nH]c2ccccc12

> <pd_targets>
{NFKB1,ADRA2A,ADRA2B,ADRA2C,HTR1B,HTR2A,HTR2B,HTR2C,CYP2A13,SLC6A3,HTR1D,HTR7,HTR6,HTR1E,CYP2A6,HTR1A,CYP3A4,SLC6A2,CTSK,SLC6A4,MPO,CYP2D6,HTR1F,CYP1A2,TAAR1,PMP22,TRPR}

> <pathway_gtopdb>
{"Other cytosolic protein","Membrane receptor",Enzyme,Transporter,"Unclassified protein","Family A G protein-coupled receptor","Cytochrome P450","Electrochemical transporter",Protease,Oxidoreductase,"
Small molecule receptor (family A GPCR)","Cytochrome P450 family 2","SLC superfamily of solute carriers","Cytochrome P450 family 3","Cysteine protease","Cytochrome P450 family 1","Monoamine receptor",
"Cytochrome P450 family 2A","SLC06 neurotransmitter transporter family","Cytochrome P450 family 3A","Cysteine protease CA clan","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Adrenergic rece
ptor","Serotonin receptor","Cytochrome P450 2A6","Cytochrome P450 3A4","Cysteine protease C1A family","Cytochrome P450 2D6","Cytochrome P450 1A1","Trace amine receptor"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"G protein-coupled receptors","Cytochrome P450","SLC superfamily of solute carriers","Peptidases and proteinases","1.-.-.- Oxidoreductases","5-Hydroxytryptamine recepto
rs","CYP2 family: drug metabolising subset","SLC6 neurotransmitter transporter family","CYP3 family","CA: Cysteine (C) Peptidases","CYP1 family","Trace amine receptor","Monoamine transporter subfamily
","C1: Papain"}

> <pathway_reactome>
{"Immune System","Signal Transduction",Metabolism,Disease,"Gene expression (Transcription)","Neuronal System","Developmental Biology","Cytokine Signaling in Immune system","Signaling by GPCR","Biologi
cal oxidations","Disorders of transmembrane transporters","Infectious disease","Metabolism of lipids","RNA Polymerase II Transcription","Transmission across Chemical Synapses","Innate Immune System","
Nervous system development","Signaling by Interleukins","GPCR ligand binding","Phase I - Functionalization of compounds","SLC transporter disorders","Leishmania infection","Biosynthesis of specialized
 proresolving mediators (SPMs)","Generic Transcription Pathway","Neurotransmitter clearance","ROS and RNS production in phagocytes","EGR2 and SOX10-mediated initiation of Schwann cell myelination","In
terleukin-1 family signaling","Class A/1 (Rhodopsin-like receptors)","Cytochrome P450 - arranged by substrate type","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Leishmania parasi
te growth and survival","Biosynthesis of DHA-derived SPMs","Transcriptional regulation by RUNX1","Serotonin clearance from the synaptic cleft","Events associated with phagocytolytic activity of PMN ce
lls","Interleukin-1 signaling","Amine ligand-binding receptors",Xenobiotics,"Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of maresins","RUNX1 regulates transcripti
on of genes involved in differentiation of keratinocytes","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Serotonin receptors","CYP2E1 reactions","ADORA2B mediated anti-inflammatory cytokines production
","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{tryptamine,61-54-1,61541,2-(1H-Indol-3-yl)ethanamine,2(1HIndol3yl)ethanamine,3-(2-aminoethyl)indole,3(2aminoethyl)indole,1H-Indole-3-ethanamine,1HIndole3ethanamine,2-(3-Indolyl)ethylamine,2(3Indolyl)
ethylamine,Indol-3-ethylamine,Indol3ethylamine,Tryptamin,2-(Indol-3-yl)ethylamine,2(Indol3yl)ethylamine,"Indole, 3-(2-aminoethyl)-","Indole, 3(2aminoethyl)",2-(1H-Indol-3-Yl)Ethan-1-Amine,2(1HIndol3Yl
)Ethan1Amine,3-Indoleethyla,3Indoleethyla,T0647,T4876,1503922,Tryptamine,Tryptophol,TRYPTAMINE}

> <pdid>
PD000807

> <targets>
{}

> <classes>
{psychotropic}

> <pubchem_cids>
{1150}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  9  9  0  0  1  0            999 V2000
    3.1247   -2.0836    0.0000 O   0  0
    1.6332   -2.2426    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0  2  0  0  0
    1.2135    0.3943    0.0000 O   0  0
    0.0000    1.2760    0.0000 C   0  0  2  0  0  0
    0.0000    2.7760    0.0000 O   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
   -1.6317   -2.2458    0.0000 O   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  1  0
  8  3  1  0
  8  9  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24786

> <plate>
PLATE 017

> <well>
F9

> <supplier_cmpd_name>
2-Deoxy-D-ribose

> <ctcr_id>
13828

> <supplier_cmpd_id>
T4818

> <smiles>
OC[C@@H]1O[C@H](O)C[C@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{DEOXYDRIBOS,2-Deoxy-beta-L-erythro-pentofuranose,2DeoxybetaLerythropentofuranose,2'-Deoxy-D-ribose,2'DeoxyDribose,"(2S,4R,5S)-5-(Hydroxymethyl)oxolane-2,4-diol","(2S,4R,5S)5(Hydroxymethyl)oxolane2,4d
iol",113890-38-3,113890383,SCHEMBL5834564,ZINC5600727,AKOS006288998,890D383,"(2S,4R,5S)-5-(Hydroxymethyl)tetrahydrofuran-2,4-diol","(2S,4R,5S)5(Hydroxymethyl)tetrahydrofuran2,4diol",T4818,2-Deoxy-D-ri
bose}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{22833604}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  9  9  0  0  1  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  4  2  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24787

> <plate>
PLATE 017

> <well>
F10

> <supplier_cmpd_name>
Pipecolinic acid

> <ctcr_id>
12123

> <supplier_cmpd_id>
T4819

> <smiles>
OC(=O)[C@@H]1CCCCN1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"PIPECOLIC ACI","l-Pipecolic acid","lPipecolic acid",3105-95-1,3105951,"(S)-Piperidine-2-carboxylic acid","(S)Piperidine2carboxylic acid","l(-)-pipecolinic acid","l()pipecolinic acid",L-Homoproline,L
Homoproline,h-hopro-oh,hhoprooh,L-pipecolate,Lpipecolate,"L-Pipecolinic acid","LPipecolinic acid","(2S)-piperidine-2-carboxylic acid","(2S)piperidine2carboxylic acid","(l)-pipecolic acid","(l)pipecoli
c acid","2-Piperidinecarboxylic acid","2Piperidinecarboxylic acid",(2,T4762,T4819,"L-Pipecolic acid","Pipecolinic acid"}

> <pdid>
PD098800

> <targets>
{"Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{439227}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  6  5  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.8993    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24788

> <plate>
PLATE 017

> <well>
F11

> <supplier_cmpd_name>
Isobutyric acid

> <ctcr_id>
12208

> <supplier_cmpd_id>
T4769

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

> <pd_targets>
{FFAR3,FFAR2}

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

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Free fatty acid receptors"}

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

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ISOBUTYRIC ACID","2-Methylpropanoic acid","2Methylpropanoic acid",79-31-2,79312,"Isobutanoic acid","2-Methylpropionic acid","2Methylpropionic acid","Propanoic acid, 2-methyl-","Propanoic acid, 2meth
yl","Dimethylacetic acid","Isopropylformic acid","Iso-butyric acid","Isobutyric acid",Isobutyrate,"Cenex RP b2","alpha-Methylpropanoic a","alphaMethylpropanoic a",T4769}

> <pdid>
PD007891

> <targets>
{"Human Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{6590}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 31 34  0  0  1  0            999 V2000
   -2.1641   -3.7567    0.0000 C   0  0
   -0.6972   -4.0700    0.0000 C   0  0
   -0.2353   -5.4980    0.0000 C   0  0
   -1.2403   -6.6126    0.0000 C   0  0
   -0.7784   -8.0406    0.0000 C   0  0
   -1.7834   -9.1552    0.0000 C   0  0
   -1.3217  -10.5824    0.0000 C   0  0
   -3.2503   -8.8419    0.0000 C   0  0
    0.3061   -2.9572    0.0000 C   0  0
    1.7979   -3.1140    0.0000 C   0  0
    2.4080   -1.7436    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    2.6686   -0.1382    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2146   -2.3802    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    2.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0  2  0  0  0
    0.0000    7.5000    0.0000 O   0  0
    1.2990    5.2500    0.0000 C   0  0
    2.5800    4.4696    0.0000 C   0  0
    1.2638    6.7496    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18  9  1  0
 18 12  1  0
 18 19  1  6
 15 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 20  1  0
 29 30  1  0
 30 31  1  0
 31 14  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24789

> <plate>
PLATE 017

> <well>
G2

> <supplier_cmpd_name>
LANOSTEROL

> <ctcr_id>
4960

> <supplier_cmpd_id>
T4970

> <smiles>
CC(CCC=C(C)C)C1CC[C@@]2(C)C3=C(CC[C@]12C)C4(C)CC[C@H](O)C(C)(C)C4CC3

> <pd_targets>
{CRYAB}

> <pathway_gtopdb>
{"Unclassified protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cellular responses to external stimuli","Cellular responses to stress","Cellular response to heat stress","HSF1-dependent transactivation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Spectrum3_001278,Spectrum3001278,Spectrum3-001278,"Spectrum3 001278",Spectrum4_001585,Spectrum4001585,Spectrum4-001585,"Spectrum4 001585",BSPBio_002876,BSPBio002876,BSPBio-002876,"BSPBio 002876",KBio
GR_002170,KBioGR002170,KBioGR-002170,"KBioGR 002170",KBio3_002376,KBio3002376,KBio3-002376,"KBio3 002376",CCG-214726,CCG214726,NCGC00178413-01,NCGC0017841301,T4970,240470,LANOSTEROL}

> <pdid>
PD002084

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{6710749}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 24 28  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.4133    1.7530    0.0000 N   0  0
    1.8032    3.1233    0.0000 C   0  0
    0.3114    2.9665    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5085    1.7164    0.0000 C   0  0
   -4.0753    1.6201    0.0000 C   0  0
   -4.6852    2.9904    0.0000 N   0  0
   -3.5650    4.0900    0.0000 C   0  0
   -3.4082    5.5818    0.0000 C   0  0
   -4.6218    6.4634    0.0000 C   0  0
   -2.0380    6.1919    0.0000 C   0  0
   -1.8812    7.6837    0.0000 O   0  0
   -0.8244    5.3103    0.0000 C   0  0
    0.5460    5.9203    0.0000 O   0  0
   -0.9815    3.8184    0.0000 C   0  0
   -2.3518    3.2082    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  3  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19  6  1  0
 19 20  2  3
 20  9  1  0
 20 12  1  0
  8 21  1  0
 21 22  2  0
 21 23  1  0
 23  2  1  0
 23 24  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24790

> <plate>
PLATE 017

> <well>
G3

> <supplier_cmpd_name>
Melanin

> <ctcr_id>
12212

> <supplier_cmpd_id>
T4926

> <smiles>
CC1=C2NC=C3C2=C(C2=CNC4=C(C)C(=O)C(=O)C3=C24)C(=O)C1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Melanin,8049-97-6,8049976,Phaeomelanins,GTPL5415,CHEMBL4283875,CHEBI:89634,DTXSID301001278,FT-0628190,FT0628190,Q27084224,"3,8-Dimethyl-2,7-dihydrobenzo(1,2,3-cd:4,5,6-c'd')diindole-4,5,9,10-tetrone"
,"3,8Dimethyl2,7dihydrobenzo(1,2,3cd:4,5,6c'd')diindole4,5,9,10tetrone",T4926}

> <pdid>
PD051026

> <targets>
{Human Endogenous Metabolite,Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{6325610}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 10 11  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9  4  1  0
  9 10  2  3
 10  1  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24791

> <plate>
PLATE 017

> <well>
G4

> <supplier_cmpd_name>
Quinoline

> <ctcr_id>
13829

> <supplier_cmpd_id>
T4836

> <smiles>
C1=CC=C2N=CC=CC2=C1

> <pd_targets>
{ALDH1A1}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Ethanol oxidation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{QUINOLINE,91-22-5,91225,Chinolin,Chinoline,Quinolin,1-Benzazine,1Benzazine,1-Azanaphthalene,1Azanaphthalene,Chinoleine,Leucol,Benzo(b)pyridine,Benzopyridine,Leukol,"2,3-Benzopyridine","2,3Benzopyridi
ne",Leucoline,"USAF EK-218","USAF EK218",1-Benzine,1Benzine,Quinoline-8-D,Quinoline8D,"B 500","NSC 3396","CCRIS 547","FEMA No. 3470",T4836,Quinoline}

> <pdid>
PD144439

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{7047}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
   -0.0133   -5.9950    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2935   -3.7495    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -5.1962    1.5000    0.0000 O   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    5.1945    3.0046    0.0000 C   0  0
    3.8943    3.7525    0.0000 C   0  0
    2.5964    3.0004    0.0000 C   0  0
    6.4923    3.7567    0.0000 O   0  0
    5.1932   -3.0130    0.0000 O   0  0
    5.1828   -6.0130    0.0000 O   0  0
    2.5796   -7.5040    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 12  1  0
 17 18  1  0
 18  9  1  0
 18 19  2  0
 16 20  1  0
 14 21  1  0
 10 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  3
 27 22  1  0
 25 28  1  0
  5 29  1  0
  4 30  1  0
  3 31  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24792

> <plate>
PLATE 017

> <well>
G5

> <supplier_cmpd_name>
Engeletin

> <ctcr_id>
12820

> <supplier_cmpd_id>
T6S0840

> <smiles>
CC1C(C(C(C(O1)OC2C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O

> <pd_targets>
{P4HB}

> <pathway_gtopdb>
{Enzyme,Isomerase}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Immune System","Cytokine Signaling in Immune system","Signaling by Interleukins","Interleukin-12 family signaling","Interleukin-12 signaling"}

> <broad_targets>
{}

> <broad_moa>
{"nuclear factor erythroid derived","like (NRF2) activator"}

> <synonyms>
{Engeletin,"(2S,3R)-Astilbin; NSC 245342","(2S,3R)Astilbin; NSC 245342",572-31-6,572316,SCHEMBL13360568,AKOS032948357,T6S0840}

> <pdid>
PD056219

> <targets>
{"Aldose reductase"}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{12309470}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -3.9020   -3.7404    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 O   0  0
   -5.1977   -2.9829    0.0000 C   0  0
   -5.1903   -1.4829    0.0000 O   0  0
   -5.2089   -5.9859    0.0000 O   0  0
   -2.6160   -7.4949    0.0000 O   0  0
   -0.0128   -6.0039    0.0000 O   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3032    3.7490    0.0000 O   0  0
    1.2946    3.7531    0.0000 O   0  0
    4.1845   -1.4996    0.0000 C   0  0
    5.1888   -0.3854    0.0000 O   0  0
    1.7035   -2.3121    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 15 17  1  0
 17 18  1  0
 14 19  1  0
 13 20  1  0
 12 21  1  0
  6 22  1  0
 22 23  2  0
 22 24  1  0
  3 25  1  0
 25 26  1  0
  3 27  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24793

> <plate>
PLATE 017

> <well>
G6

> <supplier_cmpd_name>
Monotropein

> <ctcr_id>
13322

> <supplier_cmpd_id>
T6S1579

> <smiles>
C1=CC(C2C1C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)O)(CO)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Monotropeine,"Monotropein (8CI)",NCIOpen2_009731,NCIOpen2009731,NCIOpen2-009731,"NCIOpen2 009731",BCP22626,AKOS032947772,FT-0627077,FT0627077,T6S1579,Monotropein}

> <pdid>
PD086941

> <targets>
{Others}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{3488508}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 17 15  0  0  1  0            999 V2000
   14.1999    0.3750    0.0000 Na  0  3
    5.2000   -1.5000    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0  2  0  0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 O   0  0
    1.3000    0.7500    0.0000 P   0  0
    0.0011    1.5002    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  5
    0.0007    0.0004    0.0000 O   0  0
    6.5000    0.7500    0.0000 C   0  0  1  0  0  0
    6.5000    2.2500    0.0000 O   0  0
    7.7999    0.0000    0.0000 C   0  0  2  0  0  0
    7.7999   -1.5000    0.0000 O   0  0
    9.0999    0.7500    0.0000 C   0  0  1  0  0  0
    9.0999    2.2500    0.0000 O   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6992    0.7496    0.0000 O   0  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  2  0
  3 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  2  0
M  CHG  2   1   1   8  -1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24794

> <plate>
PLATE 017

> <well>
G7

> <supplier_cmpd_name>
D-Glucose 6-phosphate sodium salt

> <ctcr_id>
13249

> <supplier_cmpd_id>
T4726

> <smiles>
[Na+].O[C@H](COP(O)([O-])=O)[C@@H](O)[C@H](O)[C@@H](O)C=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{401071,54010-71-8,54010718,"Sodium (2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl hydrogenphosphate","Sodium (2R,3R,4S,5R)2,3,4,5tetrahydroxy6oxohexyl hydrogenphosphate","D-GLUCOSE-6-PHOSPHATE MONOSOD
IUM SALT","DGLUCOSE6PHOSPHATE MONOSODIUM SALT","sodium;((2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl) hydrogen phosphate","sodium;((2R,3R,4S,5R)2,3,4,5tetrahydroxy6oxohexyl) hydrogen phosphate","EINE
CS 258-921-0","EINECS 2589210",d-Glucose,dGlucose,6-(dihydrogen,6(dihydrogen,T4726,"D-Glucose 6-phosphate sodium salt"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{23677332}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -5.1962    3.0000    0.0000 O   0  0
   -7.7934    1.5031    0.0000 O   0  0
   -7.7913    3.0031    0.0000 C   0  0
   -7.7942   -1.5000    0.0000 O   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3032    3.7490    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  2  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 10  1  0
 15 16  1  0
 16  5  1  0
 16 17  2  0
 14 18  1  0
 13 19  1  0
 19 20  1  0
 12 21  1  0
  4 22  1  0
 22 23  1  0
  3 24  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24795

> <plate>
PLATE 017

> <well>
G8

> <supplier_cmpd_name>
Aurantio-obtusin

> <ctcr_id>
13002

> <supplier_cmpd_id>
T6S1559

> <smiles>
CC1=C(C(=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)OC)O)OC)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{URANTIOOBTUSI,Aurantio-obtusin,Aurantioobtusin,67979-25-3,67979253,AURANTIOOBTUSIN,"1,3,7-trihydroxy-2,8-dimethoxy-6-methylanthracene-9,10-dione","1,3,7trihydroxy2,8dimethoxy6methylanthracene9,10dion
e",CHEBI:37386,"1,3,7-Trihydroxy-2,8-dimethoxy-6-methyl-9,10-anthracenedione","1,3,7Trihydroxy2,8dimethoxy6methyl9,10anthracenedione",9,10-Anthracenedione,10Anthracenedione,1,3,7-trihydroxy-2,7trihydr
oxy2,8-dimethoxy-6-,8dimethoxy6,T6S1559}

> <pdid>
PD088123

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{155011}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    4.7039   -1.0868    0.0000 C   0  0
    5.1825    0.3348    0.0000 C   0  0
    6.6530    0.6307    0.0000 O   0  0
    4.1897    1.4604    0.0000 O   0  0
    2.7272    1.1906    0.0000 C   0  0
    3.6011   -0.0286    0.0000 C   0  0
    2.7117   -1.2364    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -2.6005    2.9949    0.0000 O   0  0
   -5.1977    2.9828    0.0000 C   0  0
   -5.1903    1.4829    0.0000 O   0  0
   -5.2089    5.9859    0.0000 O   0  0
   -2.6160    7.4949    0.0000 O   0  0
   -0.0128    6.0039    0.0000 O   0  0
    1.4428   -2.2431    0.0000 O   0  0
    3.1582   -2.6684    0.0000 O   0  0
    1.7174    2.2997    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13  8  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 19 21  1  0
 21 22  1  0
 18 23  1  0
 17 24  1  0
 16 25  1  0
  8 26  1  0
  7 27  1  0
  5 28  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24796

> <plate>
PLATE 017

> <well>
G9

> <supplier_cmpd_name>
8-O-Acetylharpagide

> <ctcr_id>
12152

> <supplier_cmpd_id>
T6S2025

> <smiles>
CC(=O)OC1(CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{OACETYLHARPAGID,8-O-Acetylharpagide,8OAcetylharpagide,6-Epi-8-O-acetylharpagide,6Epi8Oacetylharpagide,6926-14-3,6926143,97169-44-3,97169443,9398AF,MCULE-3608634843,MCULE3608634843,NCGC00385118-01,NCG
C0038511801,LS-14603,LS14603,T6S2025}

> <pdid>
PD086963

> <targets>
{antibacterial}

> <classes>
{Microbiology&Virology,Immunology/Inflammation}

> <pubchem_cids>
{494583}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 14 15  0  0  0  0            999 V2000
    1.2443   -5.8182    0.0000 O   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -1.2250   -6.6252    0.0000 O   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  2  3
 14  5  1  0
 14  8  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24797

> <plate>
PLATE 017

> <well>
G10

> <supplier_cmpd_name>
5-HYDROXYINDOLE-3-ACETIC ACID

> <ctcr_id>
13830

> <supplier_cmpd_id>
T4744

> <smiles>
OC(=O)CC1=CNC2=CC=C(O)C=C12

> <pd_targets>
{NFKB1,TSHR,LMNA,PMP22,NFO,ALDH1A1,NPSR1,HPGD,GLA}

> <pathway_gtopdb>
{"Other cytosolic protein","Membrane receptor","Other nuclear protein","Unclassified protein",Enzyme,"Family A G protein-coupled receptor",Hydrolase,Oxidoreductase,"Peptide receptor (family A GPCR)","
Glycohormone receptor","Short peptide receptor (family A GPCR)","Neuropeptide receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Eicosanoid turnover","Glycoprotein hormone receptors","Neuropeptide S receptor","Prostaglandin synthases"}

> <pathway_reactome>
{"Immune System",Disease,"Cell Cycle","Developmental Biology",Metabolism,"Cytokine Signaling in Immune system","Infectious disease",Mitotic,"Nervous system development","Biological oxidations","Metabo
lism of lipids","Signaling by Interleukins","Leishmania infection","M Phase","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Phase I - Functionalization of compounds","Biosynthesis o
f specialized proresolving mediators (SPMs)","Sphingolipid metabolism","Interleukin-1 family signaling","Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","Ethanol oxidation","
Biosynthesis of DHA-derived SPMs","Glycosphingolipid metabolism","Interleukin-1 signaling","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","Biosynthesis of D-se
ries resolvins","MAP3K8 (TPL2)-dependent MAPK1/3 activation","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformati
on"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"HYDROXYINDOLE3ACETIC ACI","5-Hydroxyindole-3-acetic acid","5Hydroxyindole3acetic acid",54-16-0,54160,"2-(5-hydroxy-1H-indol-3-yl)acetic acid","2(5hydroxy1Hindol3yl)acetic acid",5-HIAA,5HIAA,"5-Hydro
xyindoleacetic acid","5Hydroxyindoleacetic acid","(5-Hydroxy-1H-indol-3-yl)acetic acid","(5Hydroxy1Hindol3yl)acetic acid",5-Hydroxyheteroauxin,5Hydroxyheteroauxin,"5-Hydroxyindolacetic acid","5Hydroxy
indolacetic acid",5-Oxyindoleacetic,5Oxyindoleacetic,T4744,"5-HYDROXYINDOLE-3-ACETIC ACID"}

> <pdid>
PD015273

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{1826}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 11 10  0  0  0  0            999 V2000
    6.5000    2.2500    0.0000 N   0  0
    6.5000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 O   0  0
    0.0007    0.0004    0.0000 O   0  0
    7.7999    0.0000    0.0000 C   0  0
    7.7999   -1.5000    0.0000 O   0  0
    9.0992    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  2  9  1  0
  9 10  1  0
  9 11  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24798

> <plate>
PLATE 017

> <well>
G11

> <supplier_cmpd_name>
Aminoadipic acid

> <ctcr_id>
13251

> <supplier_cmpd_id>
T4705

> <smiles>
NC(CCCC(O)=O)C(O)=O

> <pd_targets>
{BLM,GRM2,GRIN1,GRIN2A,GRIN2B,GRIN2C,GRIN2D,GRIN3A,GRIN3B}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Family C G protein-coupled receptor",Protease,"Small molecule receptor (family C GPCR)","Cysteine protease","Neurotransmitter receptor (family C GPCR)","Cysteine protease 
CA clan","Metabotropic glutamate receptor","Cysteine protease C1A family","Ion channel","Ligand-gated ion channel","Ionotropic glutamate receptor","NMDA receptor"}

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

> <pathway_reactome>
{"DNA Repair","Signal Transduction","DNA Double-Strand Break Repair","Signaling by GPCR","Homology Directed Repair","GPCR downstream signalling","HDR through Homologous Recombination (HRR) or Single S
trand Annealing (SSA)","G alpha (i) signalling events","HDR through Homologous Recombination (HRR)","Homologous DNA Pairing and Strand Exchange","Presynaptic phase of homologous DNA pairing and strand
 exchange"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"2-Aminohexanedioic acid","2Aminohexanedioic acid",542-32-5,542325,"DL-2-Aminoadipic acid","DL2Aminoadipic acid","alpha-Aminoadipic acid","alphaAminoadipic acid","2-AMINOADIPIC ACID","2AMINOADIPIC AC
ID","aminoadipic acid",2-Aminoadipate,2Aminoadipate,"DL-alpha-Aminoadipic acid","DLalphaAminoadipic acid",alpha-Aminoadipate,alphaAminoadipate,"DL-2-Aminohexanedioic acid","DL2Aminohexanedioic acid",H
-DL-Aad-OH,HDLAadOH,Hexanedi,T4705,"Aminoadipic acid"}

> <pdid>
PD007358

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{469}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  2  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24799

> <plate>
PLATE 017

> <well>
H2

> <supplier_cmpd_name>
3-Hydroxyanthranilic acid

> <ctcr_id>
13831

> <supplier_cmpd_id>
T4707

> <smiles>
NC1=C(O)C=CC=C1C(O)=O

> <pd_targets>
{G6PD-6PGL,DNAB,RECA,CASP6,CASP7}

> <pathway_gtopdb>
{Enzyme,Protease,"Cysteine protease","Cysteine protease CD clan","Cysteine protease C14 family"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","CD: Cysteine (C) Peptidases","C14: Caspase"}

> <pathway_reactome>
{"Gene expression (Transcription)","Programmed Cell Death","RNA Polymerase II Transcription",Apoptosis,"Generic Transcription Pathway","Intrinsic Pathway for Apoptosis","Transcriptional Regulation by 
TP53","Apoptotic factor-mediated response","TP53 Regulates Transcription of Cell Death Genes","Cytochrome c-mediated apoptotic response","TP53 Regulates Transcription of Caspase Activators and Caspase
s","Activation of caspases through apoptosome-mediated cleavage"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"HYDROXYANTHRANILIC ACI","2-Amino-3-hydroxybenzoic acid","2Amino3hydroxybenzoic acid","3-Hydroxyanthranilic acid","3Hydroxyanthranilic acid",548-93-6,548936,"3-Oxyanthranilic acid","3Oxyanthranilic a
cid","2-AMINO-3-HYDROXY-BENZOIC ACID","2AMINO3HYDROXYBENZOIC ACID","3-Hydroxy anthranilic acid","3Hydroxy anthranilic acid","Benzoic acid, 2-amino-3-hydroxy-","Benzoic acid, 2amino3hydroxy",3-Ohaa,3Oh
aa,"Anthranilic acid, 3-hydroxy-","Anthranilic acid, 3hydroxy",T4707}

> <pdid>
PD006740

> <targets>
{others}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{86}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 11 12  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -0.3115    2.9665    0.0000 N   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  2  1  0
  7  8  1  0
  5  9  1  0
  9 10  2  3
 10 11  1  0
 11  4  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24800

> <plate>
PLATE 017

> <well>
H3

> <supplier_cmpd_name>
5,6-Dimethylbenzimidazole

> <ctcr_id>
13832

> <supplier_cmpd_id>
T4824

> <smiles>
CC1=CC2=C(C=C1C)N=CN2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"5,6Dimethylbenzimidazole",582-60-5,582605,"5,6-Dimethyl-1H-benzimidazole","5,6Dimethyl1Hbenzimidazole",Dimedazol,Dimedazole,"5,6-dimethyl-1H-benzo(d)imidazole","5,6dimethyl1Hbenzo(d)imidazole",Dimes
ol,dimethylbenzimidazole,Dimezol,"1H-Benzimidazole, 5,6-dimethyl-","1HBenzimidazole, 5,6dimethyl",5.6-Dimethylbenzimidazole,5.6Dimethylbenzimidazole,Benzimidazole,5,6-dimethyl-,6dimethyl,T4824,"5,6-Di
methylbenzimidazole"}

> <pdid>
PD039216

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{675}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 33 35  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3032    3.7490    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    3.8976    0.7554    0.0000 O   0  0
    2.5951    3.0039    0.0000 O   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8912    5.2578    0.0000 C   0  0
    5.1876    6.0124    0.0000 C   0  0
    5.1824    7.5124    0.0000 C   0  0
    3.8807    8.2579    0.0000 C   0  0
    2.5843    7.5034    0.0000 C   0  0
    2.5895    6.0034    0.0000 C   0  0
    1.2827    8.2489    0.0000 O   0  0
    6.4915    5.2693    0.0000 O   0  0
    7.7875    6.0261    0.0000 C   0  0
    9.0918    5.2852    0.0000 C   0  0
   10.3856    6.0442    0.0000 C   0  0
   10.3752    7.5442    0.0000 C   0  0
    9.0709    8.2851    0.0000 C   0  0
    7.7771    7.5261    0.0000 O   0  0
    9.0574    9.7859    0.0000 C   0  0
    7.7521   10.5250    0.0000 O   0  0
   11.6689    8.3032    0.0000 O   0  0
   11.6898    5.3033    0.0000 O   0  0
    9.1023    3.7852    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  5  9  1  0
  9 10  1  0
  4 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 15  1  0
 19 21  1  0
 16 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
 27 29  1  0
 29 30  1  0
 26 31  1  0
 25 32  1  0
 24 33  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24801

> <plate>
PLATE 017

> <well>
H4

> <supplier_cmpd_name>
Curculigoside

> <ctcr_id>
12437

> <supplier_cmpd_id>
T6S1966

> <smiles>
COC1=C(C(=CC=C1)OC)C(=O)OCC2=C(C=CC(=C2)O)OC3C(C(C(C(O3)CO)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{FT-0686587,FT0686587,T6S1966,Curculigoside}

> <pdid>
PD086959

> <targets>
{Antioxidant}

> <classes>
{oxidation-reduction}

> <pubchem_cids>
{22178864}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 21 22  0  0  1  0            999 V2000
    6.4451   -1.8434    0.0000 O   0  0
    4.9531   -1.9978    0.0000 C   0  0  1  0  0  0
    3.9511   -0.8815    0.0000 C   0  0  1  0  0  0
    4.2566    0.5871    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0  1  0  0  0
    2.7343   -2.9815    0.0000 O   0  0
    4.2010   -3.2956    0.0000 C   0  0  2  0  0  0
    4.8054   -4.6666    0.0000 C   0  0
    3.9195   -5.8781    0.0000 O   0  0
    4.5250   -7.2514    0.0000 P   0  0
    6.0162   -7.4132    0.0000 O   0  0
    5.1307   -8.6237    0.0000 O   0  0
    3.6396   -8.4623    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  2  0
  5 14  1  1
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 14  1  0
 20 21  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24802

> <plate>
PLATE 017

> <well>
H5

> <supplier_cmpd_name>
Uridine 5'-monophosphate

> <ctcr_id>
13833

> <supplier_cmpd_id>
T4718

> <smiles>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)N1C=CC(=O)NC1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"RIDINE 5'MONOPHOSPHAT","Uridine 5'-monophosphate","Uridine 5'monophosphate","5'-URIDYLIC ACID","5'URIDYLIC ACID","Uridine monophosphate","Uridylic acid",uridine-5'-monophosphate,uridine5'monophospha
te,58-97-9,58979,"Uridine 5'-phosphate","Uridine 5'phosphate","Uridine phosphate",5'-UMP,5'UMP,"Uridine 5'-phosphoric acid","Uridine 5'phosphoric acid",UMP,"Uridine 5'-(dihydrogen ph","Uridine 5'(dihy
drogen ph",T4718}

> <pdid>
PD051725

> <targets>
{Others,Endogenous Metabolite}

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

> <pubchem_cids>
{6030}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 35 39  0  0  0  0            999 V2000
    2.5800    0.0305    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -7.7942   -1.5000    0.0000 C   0  0
   -7.7942   -3.0000    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 C   0  0
   -6.4952   -5.2500    0.0000 C   0  0
   -7.7942   -6.0000    0.0000 C   0  0
   -9.0932   -5.2501    0.0000 C   0  0
   -9.0933   -3.7501    0.0000 C   0  0
   -9.0565   -2.2505    0.0000 C   0  0
  -10.5444   -4.0430    0.0000 C   0  0
  -11.0580   -5.4523    0.0000 O   0  0
  -11.5085   -2.8938    0.0000 O   0  0
  -10.3923   -6.0001    0.0000 O   0  0
   -7.7942   -7.5000    0.0000 O   0  0
   -5.1961   -4.5000    0.0000 C   0  0
   -5.1962    0.0000    0.0000 C   0  0
   -1.2990    2.2508    0.0000 C   0  0
   -0.0005    3.0016    0.0000 O   0  0
   -2.5983    3.0004    0.0000 O   0  0
    1.2638   -2.2496    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10  5  1  0
 10 11  1  0
 11  2  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15  8  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 25 27  1  0
 22 28  1  0
 21 29  1  0
 19 30  1  0
 15 31  1  0
  5 32  1  0
 32 33  2  0
 32 34  1  0
  2 35  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24803

> <plate>
PLATE 017

> <well>
H6

> <supplier_cmpd_name>
Polygalic acid

> <ctcr_id>
13082

> <supplier_cmpd_id>
T3S2197

> <smiles>
CC1(CCC2(CCC3=C(C2C1)CCC4C3(CCC5C4(CC(C(C5(C)C(=O)O)O)O)C)C)C(=O)O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Polygalic acid",1260-04-4,1260044,FT-0777483,FT0777483,T3S2197}

> <pdid>
PD087460

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{12442764}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 16 16  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.7996    1.4882    0.0000 C   0  0
   -6.4964   -0.7591    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  2  1  0
  5  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  4 16  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24804

> <plate>
PLATE 017

> <well>
H7

> <supplier_cmpd_name>
Pogostone

> <ctcr_id>
12117

> <supplier_cmpd_id>
T4S0867

> <smiles>
CC1=CC(=C(C(=O)O1)C(=O)CCC(C)C)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Pogostone,DHELWANGIN,23800-56-8,23800568,"2H-Pyran-2-one, 4-hydroxy-6-methyl-3-(4-methyl-1-oxopentyl)-","2HPyran2one, 4hydroxy6methyl3(4methyl1oxopentyl)",4-Hydroxy-6-methyl-3-(4-methylpentanoyl)-2H-
pyran-2-one,4Hydroxy6methyl3(4methylpentanoyl)2Hpyran2one,4-hydroxy-6-methyl-3-(4-methyl-1-oxopentyl)-2H-pyran-2-one,4hydroxy6methyl3(4methyl1oxopentyl)2Hpyran2one,SCHEMBL131729,CHEBI:138756,DTXSID00,
T4S0867}

> <pdid>
PD087559

> <targets>
{Antibacterial}

> <classes>
{Microbiology&virology}

> <pubchem_cids>
{54695756}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 O   0  0
   -3.8978    3.7504    0.0000 C   0  0
   -5.1981    3.0025    0.0000 C   0  0
   -6.4960    3.7545    0.0000 C   0  0
   -6.4936    5.2545    0.0000 C   0  0
   -5.1934    6.0025    0.0000 C   0  0
   -3.8955    5.2504    0.0000 C   0  0
   -7.7914    6.0066    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  2  1  0
  7  8  1  0
  6  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  4  1  0
 13 14  2  0
 11 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 15  1  0
 18 21  1  0
  3 22  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24805

> <plate>
PLATE 017

> <well>
H8

> <supplier_cmpd_name>
Farrerol

> <ctcr_id>
12372

> <supplier_cmpd_id>
T6S0525

> <smiles>
CC1=C(C2=C(C(=C1O)C)OC(CC2=O)C3=CC=C(C=C3)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Farrerol,24211-30-1,24211301,"5,7-Dihydroxy-2-(4-hydroxyphenyl)-6,8-dimethylchroman-4-one","5,7Dihydroxy2(4hydroxyphenyl)6,8dimethylchroman4one","6,8-DIMETHYL-4',5,7-TRIHYDROXYFLAVANONE","6,8DIMETHYL
4',5,7TRIHYDROXYFLAVANONE","5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-dimethyl-2,3-dihydrochromen-4-one","5,7dihydroxy2(4hydroxyphenyl)6,8dimethyl2,3dihydrochromen4one","Farrerol,(S)","EINECS 246-080-2","
EINECS 2460802",SCHEMBL928045,T6S0525}

> <pdid>
PD039545

> <targets>
{Akt,p38,ERK}

> <classes>
{"PI3K/Akt/mTOR signaling",MAPK}

> <pubchem_cids>
{91144}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -7.7942    1.5000    0.0000 O   0  0
   -7.7942   -1.5000    0.0000 O   0  0
   -5.1992   -3.0009    0.0000 C   0  0
   -6.5001   -3.7494    0.0000 C   0  0
   -6.5032   -5.2502    0.0000 C   0  0
   -7.8033   -5.9984    0.0000 C   0  0
   -5.2054   -6.0025    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    5.1937   -3.0093    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10  5  1  0
 10 11  1  0
  9 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 14  1  0
 19 20  1  0
 20  8  1  0
 17 21  1  0
 16 22  1  0
 15 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 25 27  1  0
  6 28  1  0
  2 29  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24806

> <plate>
PLATE 017

> <well>
H9

> <supplier_cmpd_name>
gamma-Mangostin

> <ctcr_id>
12920

> <supplier_cmpd_id>
T4S1637

> <smiles>
CC(=CCC1=C(C=C2C(=C1O)C(=O)C3=C(C(=C(C=C3O2)O)O)CC=C(C)C)O)C

> <pd_targets>
{PTGS1,PTGS2,NANH,PTPN1,IDH1,MGAM2,CYP19A1,GAA,MGAM,SI,FASN,NUDT1}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase,Hydrolase,Phosphatase,"Cytochrome P450",Transferase,"Protein Phosphatase","Cytochrome P450 family 19","Tyrosine protein phosphatase","Cytochrome P450 family 19A","Cytochrome P45
0 19A1"}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover",Phosphatases,"1.1.1.42 Isocitrate dehydrogenases","Cytochrome P450","2.3.1.-  Acyltransferases",Cyclooxygenase,"Protein tyrosine phosphatases non-receptor type (PTPN)",C
YP11,CYP17,CYP19,"CYP20 and CYP21 families"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Metabolism of lipids","RNA Polymerase II Transcription","Metabolism of vitamins and cofactors","Biological oxidations","Metabolism of nucleotides","Fatty
 acid metabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Generic Transcription Pathway","Metabolism of cofactors","Phase I - Functionalization of compounds","Metabolism of steroi
ds","Nucleobase catabolism","Arachidonic acid metabolism","Biosynthesis of DPA-derived SPMs","Transcriptional Regulation by MECP2","NADPH regeneration","Cytochrome P450 - arranged by substrate type","
Regulation of cholesterol biosynthesis by SREBP (SREBF)","Purine catabolism","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Biosynthesis of DPAn-3 SPMs","MECP2 regulates neuronal receptors 
and channels","Endogenous sterols","Activation of gene expression by SREBF (SREBP)","Phosphate bond hydrolysis by NUDT proteins"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AMMAMANGOSTI,gamma-Mangostin,gammaMangostin,31271-07-5,31271075,Normangostin,"1,3,6,7-tetrahydroxy-2,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one","1,3,6,7tetrahydroxy2,8bis(3methylbut2en1yl)9Hxanth
en9one","1,3,6,7-tetrahydroxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one","1,3,6,7tetrahydroxy2,8bis(3methylbut2enyl)xanthen9one",CHEMBL260553,CHEBI:67548,9H-Xanthen-9-one,9HXanthen9one,1,3,6,7-tetrahyd
roxy,7tetrahydroxy,T4S1637}

> <pdid>
PD087658

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

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

> <pubchem_cids>
{5464078}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 64 71  0  0  1  0            999 V2000
    2.6057   -7.4949    0.0000 C   0  0
    2.6056   -5.9949    0.0000 C   0  0  1  0  0  0
    1.3066   -5.2450    0.0000 C   0  0  1  0  0  0
    1.3065   -3.7450    0.0000 C   0  0  2  0  0  0
    2.6055   -2.9949    0.0000 C   0  0  2  0  0  0
    3.9047   -3.7448    0.0000 C   0  0  1  0  0  0
    3.9046   -5.2449    0.0000 O   0  0
    5.2029   -2.9917    0.0000 O   0  0
    6.5047   -3.7387    0.0000 C   0  0  2  0  0  0
    7.8032   -2.9878    0.0000 C   0  0  2  0  0  0
    9.1027   -3.7369    0.0000 C   0  0  2  0  0  0
    9.1038   -5.2369    0.0000 C   0  0
    7.8052   -5.9878    0.0000 O   0  0
    6.5056   -5.2387    0.0000 C   0  0  1  0  0  0
    5.2079   -5.9926    0.0000 O   0  0
    5.2110   -7.4934    0.0000 C   0  0  1  0  0  0
    6.5131   -8.2381    0.0000 C   0  0
    6.5193   -9.7381    0.0000 C   0  0
    5.2234  -10.4934    0.0000 C   0  0  1  0  0  0
    3.9213   -9.7488    0.0000 C   0  0  2  0  0  0
    3.9151   -8.2488    0.0000 C   0  0  1  0  0  0
    3.9456   -6.7491    0.0000 C   0  0
    2.6548   -9.0256    0.0000 C   0  0
    1.7631   -8.5729    0.0000 O   0  0
    2.6253  -10.5042    0.0000 C   0  0
    2.6315  -12.0041    0.0000 C   0  0
    3.9337  -12.7488    0.0000 C   0  0  2  0  0  0
    5.2296  -11.9934    0.0000 C   0  0  2  0  0  0
    6.5317  -12.7380    0.0000 C   0  0
    6.5379  -14.2380    0.0000 C   0  0
    5.2420  -14.9934    0.0000 C   0  0
    3.9399  -14.2488    0.0000 C   0  0  1  0  0  0
    2.6439  -15.0041    0.0000 C   0  0
    2.6501  -16.5041    0.0000 C   0  0
    3.9523  -17.2487    0.0000 C   0  0  2  0  0  0
    5.2482  -16.4934    0.0000 C   0  0  1  0  0  0
    6.5503  -17.2380    0.0000 C   0  0
    6.5565  -18.7380    0.0000 C   0  0
    5.2606  -19.4933    0.0000 C   0  0
    3.9585  -18.7487    0.0000 C   0  0
    7.8342  -17.9522    0.0000 C   0  0
    6.5275  -20.2377    0.0000 C   0  0
    3.9461  -15.7479    0.0000 C   0  0
    3.0783  -15.2510    0.0000 O   0  0
    4.8102  -15.2446    0.0000 O   0  0
    3.0718  -13.7523    0.0000 C   0  0
    3.0697  -13.2523    0.0000 C   0  0
    6.5255  -11.2380    0.0000 C   0  0
   10.4004   -2.9829    0.0000 O   0  0
   10.3973   -1.4821    0.0000 C   0  0  1  0  0  0
   11.6932   -0.7266    0.0000 C   0  0  1  0  0  0
   11.6870    0.7733    0.0000 C   0  0  2  0  0  0
   10.3849    1.5180    0.0000 C   0  0  1  0  0  0
    9.0889    0.7626    0.0000 C   0  0  2  0  0  0
    9.0951   -0.7374    0.0000 O   0  0
    7.7876    1.5103    0.0000 C   0  0
    7.7836    3.0103    0.0000 O   0  0
   10.3787    3.0180    0.0000 O   0  0
   12.9829    1.5287    0.0000 O   0  0
   12.9953   -1.4712    0.0000 O   0  0
    7.8022   -1.4878    0.0000 O   0  0
    2.6055   -1.9949    0.0000 O   0  0
    0.0074   -2.9950    0.0000 O   0  0
    0.0075   -5.9950    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  6
  9  8  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 14 15  1  1
 16 15  1  1
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 20 25  1  1
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 19  1  0
 28 29  1  1
 29 30  1  0
 30 31  2  3
 31 32  1  0
 32 27  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 31  1  0
 36 37  1  6
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 35  1  0
 38 41  1  0
 38 42  1  0
 35 43  1  1
 43 44  2  0
 43 45  1  0
 32 46  1  6
 27 47  1  1
 19 48  1  1
 11 49  1  1
 50 49  1  6
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 50  1  0
 54 56  1  6
 56 57  1  0
 53 58  1  1
 52 59  1  6
 51 60  1  1
 10 61  1  1
  5 62  1  1
  4 63  1  1
  3 64  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24807

> <plate>
PLATE 017

> <well>
H10

> <supplier_cmpd_name>
Pulsatilla saponin D

> <ctcr_id>
13282

> <supplier_cmpd_id>
T3909

> <smiles>
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C
O)O)O)O)O)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Pulsatilla saponin D",68027-15-6,68027156,"Hederacolchiside A",CHEBI:66790,"Anemoside D","Pulsatilla saponin D?SB365?",CHEMBL479310,SCHEMBL4931339,HY-N0834,HYN0834,2878AH,MFCD28124361,s9308,ZINC2533
87938,ACN-035215,ACN035215,CCG-270569,CCG270569,Q27135421,T3909}

> <pdid>
PD011939

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{11650910}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 26 29  0  0  1  0            999 V2000
    1.5613   -2.8152    0.0000 C   0  0
    1.0240   -4.2157    0.0000 O   0  0
    3.0088   -2.4220    0.0000 C   0  0
    3.0821   -0.9238    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0  1  0  0  0
    1.3514    1.0778    0.0000 C   0  0  2  0  0  0
    0.0000    1.7286    0.0000 C   0  0  1  0  0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0  2  0  0  0
    0.0322   -2.8745    0.0000 O   0  0
   -3.1497   -0.7220    0.0000 C   0  0
   -3.5898   -2.1560    0.0000 O   0  0
   -0.1202    3.2275    0.0000 C   0  0  1  0  0  0
    1.1172    4.0755    0.0000 C   0  0  1  0  0  0
    2.4702    3.4279    0.0000 C   0  0  1  0  0  0
    2.5859    1.9324    0.0000 C   0  0  1  0  0  0
    3.9405    1.2880    0.0000 C   0  0
    3.7075    4.2759    0.0000 O   0  0
   -0.1500    4.7780    0.0000 C   0  0
   -1.4364    4.0065    0.0000 C   0  0
   -0.1774    6.2777    0.0000 C   0  0
    1.2329    2.5799    0.0000 O   0  0
    2.7497    0.5347    0.0000 O   0  0
    4.1778   -3.3619    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  3
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11  1  1  0
 11  5  1  0
 11 12  1  6
  9 13  1  0
 13 14  1  0
  7 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18  6  1  0
 18 19  1  1
 17 20  1  6
 16 21  1  0
 15 21  1  6
 21 22  1  0
 21 23  1  0
 16 24  1  1
  6 25  1  1
  3 26  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24808

> <plate>
PLATE 017

> <well>
H11

> <supplier_cmpd_name>
Phorbol

> <ctcr_id>
11916

> <supplier_cmpd_id>
T4037

> <smiles>
C1(=O)C(=C[C@H]2[C@@]3([C@@H](C=C(C[C@]12O)CO)[C@H]1[C@@]([C@@H]([C@H]3C)O)(C1(C)C)O)O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{PHORBOL,17673-25-5,17673255,UNII-XUZ76S9127,UNIIXUZ76S9127,CHEBI:8116,4alpha-Phorbol,4alphaPhorbol,XUZ76S9127,"4,9,12beta,13,20-pentahydroxy-1,6-tigliadien-3-on","4,9,12beta,13,20pentahydroxy1,6tigli
adien3on","4,9,12-beta,13,20-Pentahydroxy-1,6-tigliadien-3-on","4,9,12beta,13,20Pentahydroxy1,6tigliadien3on","4,9,12beta,13,20-pentahydroxytiglia-1,6-dien-3-one","4,9,12beta,13,20pentahydroxytiglia1,
6dien3one",4-.beta.-Phorbol,4.beta.Phorbol,T4037,Phorbol}

> <pdid>
PD064963

> <targets>
{PKC}

> <classes>
{"Cytoskeletal Signaling"}

> <pubchem_cids>
{442070}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17  6  1  0
 17 18  2  0
 18  2  1  0
 18 19  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24809

> <plate>
PLATE 018

> <well>
A2

> <supplier_cmpd_name>
Rubiadin

> <ctcr_id>
13633

> <supplier_cmpd_id>
T4241

> <smiles>
Cc1c(O)cc2C(=O)c3ccccc3C(=O)c2c1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{117-02-2,"1,3-dihydroxy-2-methylanthracene-9,10-dione","9,10-Anthracenedione, 1,3-dihydroxy-2-methyl-",Rubiadine,"CCRIS 4533",UNII-CY0UH3X06R,"1,3-dihydroxy-2-methylanthraquinone",CHEBI:69533,CY0UH3X
06R,"1,3-dihydroxy-2-methyl-anthracene-9,10-dione","1,3-dihydroxy-2-methyl-9,10-anthraquinone",2-Methylxanthopurpurin,"Rubiadin, analytical standard",CHEMBL251251,SCHEMBL1426928,DTXSID90151651,HY-N044
4,ZINC4098705,MFCD02752095,"1,3-Dihydroxy-2-methylanthraquinone",AKOS015914028,MCULE-1867080462,DB-025540,"1,3-dihydroxy-2-methylanthra-9,10-quinone",CS-0008978,FT-0687288,W1217,C10402,A1-06841,Q-1009
65,Q15633911,"NCGC00386035-01!1,3-dihydroxy-2-methylanthracene-9,10-dione",T4241,Rubiadin}

> <pdid>
PD018091

> <targets>
{caspase-3,"PARP cleavage","Free radical scavengers"}

> <classes>
{Apoptosis,oxidation-reduction}

> <pubchem_cids>
{124062}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 16 17  0  0  1  0            999 V2000
    2.5983   -3.0004    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    3.8975   -2.2510    0.0000 C   0  0
    3.8983   -0.7512    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  5  2  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15  8  1  0
 15 16  1  1
 16  5  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24810

> <plate>
PLATE 018

> <well>
A3

> <supplier_cmpd_name>
beta-Eudesmol

> <ctcr_id>
13834

> <supplier_cmpd_id>
T3865

> <smiles>
CC(C)(O)[C@@H]1CC[C@@]2(C)CCCC(=C)[C@@H]2C1

> <pd_targets>
{TRPA1}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Transient receptor potential channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Transient Receptor Potential channels"}

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

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ETAEUDESMO,beta-Eudesmol,betaEudesmol,473-15-4,473154,beta-Selinenol,betaSelinenol,Eudesm-4(14)-en-11-ol,Eudesm4(14)en11ol,CHEBI:10417,UNII-6R61524P48,UNII6R61524P48,6R61524P48,.beta.-Eudesmol,.beta.
Eudesmol,"2-((2R,4aR,8aS)-4a-methyl-8-methylidenedecahydronaphthalen-2-yl)propan-2-ol","2((2R,4aR,8aS)4amethyl8methylidenedecahydronaphthalen2yl)propan2ol",C09664,4(15)-Selinen-11-ol,4(15)Selinen11ol,
CHEMBL88244,SCHEMBL31,T3865}

> <pdid>
PD085506

> <targets>
{nAChR,TRPA1,TRPV3,TRPM8}

> <classes>
{Neuroscience,"Membrane transporter/Ion channel"}

> <pubchem_cids>
{91457}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 11 11  0  0  1  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  4  2  1  1
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11  4  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24811

> <plate>
PLATE 018

> <well>
A4

> <supplier_cmpd_name>
L-Dihydroorotic acid

> <ctcr_id>
13337

> <supplier_cmpd_id>
T4880

> <smiles>
OC(=O)[C@@H]1CC(=O)NC(=O)N1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"DIHYDROOROTIC ACI","L-Dihydroorotic acid","LDihydroorotic acid",5988-19-2,5988192,"(S)-2,6-Dioxohexahydropyrimidine-4-carboxylic acid","(S)2,6Dioxohexahydropyrimidine4carboxylic acid","Dihydroorotic
 acid","L-Hydroorotic acid","LHydroorotic acid","(S)-dihydroorotic acid","(S)dihydroorotic acid",L-dihydroorotate,Ldihydroorotate,"Hydroorotic acid, L-","Hydroorotic acid, L",(S)-dihydroorotate,(S)dih
ydroorotate,"Dihydro-L-orotic ac","DihydroLorotic ac",T4880}

> <pdid>
PD008528

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{439216}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 53 57  0  0  1  0            999 V2000
    1.6482    6.2915    0.0000 C   0  0
    2.6524    5.1773    0.0000 O   0  0
    4.1205    5.4891    0.0000 C   0  0
    4.5837    6.9158    0.0000 O   0  0
    5.1253    4.3743    0.0000 C   0  0  1  0  0  0
    6.5937    4.6845    0.0000 C   0  0
    7.0602    6.1110    0.0000 C   0  0
    8.5273    6.4232    0.0000 C   0  0
    8.9906    7.8499    0.0000 C   0  0
    7.9868    8.9645    0.0000 C   0  0
    8.4500   10.3911    0.0000 O   0  0
    6.5196    8.6523    0.0000 C   0  0
    5.5157    9.7669    0.0000 O   0  0
    6.0563    7.2257    0.0000 C   0  0
    4.6588    2.9478    0.0000 O   0  0
    3.1904    2.6376    0.0000 C   0  0
    2.1885    3.7539    0.0000 O   0  0
    2.7248    1.2135    0.0000 C   0  0  1  0  0  0
    3.6065    0.0000    0.0000 C   0  0  1  0  0  0
    2.7248   -1.2135    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -0.0093    6.0025    0.0000 O   0  0
   -2.6078    5.9988    0.0000 O   0  0
   -2.6109    7.4996    0.0000 C   0  0  2  0  0  0
   -3.9118    8.2481    0.0000 C   0  0
   -3.9149    9.7490    0.0000 C   0  0
   -5.2139   10.4990    0.0000 C   0  0
   -5.2139   11.9990    0.0000 C   0  0
   -3.9149   12.7491    0.0000 C   0  0
   -3.9150   14.2491    0.0000 O   0  0
   -2.6159   11.9991    0.0000 C   0  0
   -1.3169   12.7491    0.0000 O   0  0
   -2.6158   10.4991    0.0000 C   0  0
   -1.3140    8.2549    0.0000 C   0  0
   -0.0124    7.5095    0.0000 O   0  0
   -1.3188    9.7549    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    5.1072    0.0000    0.0000 C   0  0
    5.9493   -1.2353    0.0000 C   0  0
    7.4450   -1.1224    0.0000 C   0  0
    8.0952    0.2294    0.0000 C   0  0
    9.5909    0.3422    0.0000 O   0  0
    7.2495    1.4683    0.0000 C   0  0
    7.8997    2.8201    0.0000 O   0  0
    5.7538    1.3554    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 14  7  1  0
  5 15  1  0
 15 16  1  0
 16 17  2  0
 18 16  1  1
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 29 28  1  6
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  2  0
 38 31  1  0
 29 39  1  0
 39 40  1  0
 39 41  2  0
 23 42  2  0
 42 43  1  0
 43 44  2  0
 44 21  1  0
 44 45  1  0
 19 46  1  6
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51 53  2  0
 53 46  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24812

> <plate>
PLATE 018

> <well>
A5

> <supplier_cmpd_name>
9'-Methyl lithospermate B

> <ctcr_id>
13835

> <supplier_cmpd_id>
T4961

> <smiles>
COC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)[C@H]1[C@@H](Oc2c1c(\C=C\C(=O)O[C@H](Cc1ccc(O)c(O)c1)C(O)=O)ccc2O)c1ccc(O)c(O)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"'METHYL LITHOSPERMATE",ZINC583646010,T4961,"9'-Methyl lithospermate B"}

> <pdid>
PD125467

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{122169312}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 22 25  0  0  1  0            999 V2000
   -4.2584   -2.6371    0.0000 C   0  0
   -5.5751   -1.9187    0.0000 C   0  0
   -6.8918   -2.6373    0.0000 C   0  0
   -6.7517   -1.2490    0.0000 C   0  0
   -6.7517    0.0905    0.0000 C   0  0
   -5.5751    0.7964    0.0000 C   0  0
   -4.3986    0.0905    0.0000 C   0  0  2  0  0  0
   -4.3986    1.5905    0.0000 C   0  0
   -4.3986   -1.2490    0.0000 C   0  0  2  0  0  0
   -3.2220   -1.9187    0.0000 C   0  0
   -2.0273   -1.2490    0.0000 C   0  0
   -2.0273    0.0905    0.0000 C   0  0  1  0  0  0
   -0.8507    0.7964    0.0000 C   0  0
   -0.8507    2.1540    0.0000 C   0  0  1  0  0  0
   -2.0273    2.8238    0.0000 C   0  0
   -3.2220    2.1540    0.0000 C   0  0
   -3.2220    0.7964    0.0000 C   0  0  1  0  0  0
    1.0137    1.0137    0.0000 C   0  0  1  0  0  0
    1.3691    2.4709    0.0000 O   0  0
    2.0793   -0.0346    0.0000 C   0  0
    1.7142   -1.4895    0.0000 O   0  0
    0.0000   -0.9956    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9  2  1  0
  9 10  1  6
 10 11  1  0
 12 11  1  6
 12 13  1  0
 14 13  1  6
 14 15  1  0
 15 16  1  0
 17 16  1  6
 17  7  1  0
 17 12  1  0
 14 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 18 22  1  0
 22 12  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24813

> <plate>
PLATE 018

> <well>
A6

> <supplier_cmpd_name>
kauran-16,17-diol

> <ctcr_id>
13836

> <supplier_cmpd_id>
T4951

> <smiles>
CC1(C)CCC[C@]2(C)[C@@H]1CC[C@]13C[C@@H](CC[C@@H]23)[C@@](O)(CO)C1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AURAN1,"Kaurane-16alpha,17-diol","Kaurane16alpha,17diol",CHEMBL3357413,T4951,"kauran-16,17-diol"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{13816761}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 33 36  0  0  1  0            999 V2000
   -1.3109   -5.2364    0.0000 O   0  0
   -0.0156   -5.9928    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0  1  0  0  0
    1.2935   -3.7495    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    5.1945    3.0046    0.0000 C   0  0
    6.4923    3.7567    0.0000 O   0  0
    3.8943    3.7525    0.0000 C   0  0
    3.8919    5.2525    0.0000 O   0  0
    2.5964    3.0004    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0  2  0  0  0
    5.1932   -3.0130    0.0000 O   0  0
    3.8864   -5.2585    0.0000 C   0  0  1  0  0  0
    5.1828   -6.0130    0.0000 O   0  0
    2.5847   -6.0040    0.0000 C   0  0  2  0  0  0
    2.5796   -7.5040    0.0000 O   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 10  1  0
 17 18  1  0
 18  7  1  0
 18 19  2  0
  8 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 27 20  1  0
  5 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  1  1
 30 32  1  0
 32  3  1  0
 32 33  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24814

> <plate>
PLATE 018

> <well>
A7

> <supplier_cmpd_name>
ISOQUERCITRIN

> <ctcr_id>
4326

> <supplier_cmpd_id>
T4902

> <smiles>
OC[C@H]1O[C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)[C@H](O)[C@@H](O)[C@@H]1O

> <pd_targets>
{KDM1A,XDH,KDM4E,CA4,CA12,MAPT,TGR,EPHX2,AKR1B1,GAA,ALPI,CA7,POLB,ALPL,CA2,AURKB,LMNA,ALD,GLA,CDK5,CDK5R1,REP,MAPK1,MPI,DYRK1A,P4HB,NA,NANH,FASN}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Other cytosolic protein",Eraser,Oxidoreductase,Lyase,Protease,Hydrolase,Phosphatase,Kinase,"Lysine demethylase","Serine protease","Protein Kinase","Lysine-specific deme
thylase","Jumonji domain-containing","Serine protease SC clan","Other protein kinase group","Serine protease S33 family","Other protein kinase AUR family","Other nuclear protein","CMGC protein kinase 
group","CMGC protein kinase CDK family","CMGC protein kinase MAPK family","CMGC protein kinase CDC2 subfamily","CMGC protein kinase ERK1",Isomerase,"CMGC protein kinase DYRK family","CMGC protein kina
se Dyrk1 subfamily",Transferase}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","1.-.-.- Oxidoreductases","Carbonic anhydrases",Hydrolases,"3.2.1.- Glycosidases","Catalytic receptors","1.14.11.- Histone demethylases","Receptor kina
ses","Other protein kinases","Aurora kinase (Aur) family","Other protein targets","Anti-infective targets","Kinases (EC 2.7.x.x)","Viral protein targets","CMGC: Containing CDK",MAPK,GSK3,"CLK families
","Coronavirus (CoV) proteins","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Dyrk1 subfamily","2.3.1
.-  Acyltransferases"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Transport of small molecules","Neuronal System",Disease,"DNA Repair","Metabolism of proteins","Cell Cycle","Intracellular signaling by second messengers","Metabolism
 of nucleotides","O2/CO2 exchange in erythrocytes","Reversible hydration of carbon dioxide","Transmission across Chemical Synapses","Metabolism of lipids","Diseases of metabolism","Base Excision Repai
r","Post-translational protein modification",Mitotic,"PIP3 activates AKT signaling","Nucleobase catabolism","Erythrocytes take up carbon dioxide and release oxygen","Neurotransmitter receptors and pos
tsynaptic signal transmission","Biosynthesis of specialized proresolving mediators (SPMs)","Metabolism of steroids","Diseases of carbohydrate metabolism","Phospholipid metabolism","Resolution of Abasi
c Sites (AP sites)","Post-translational modification: synthesis of GPI-anchored proteins","M Phase","PTEN Regulation","Purine catabolism","Activation of NMDA receptors and postsynaptic events","Biosyn
thesis of DHA-derived SPMs","Metabolism of steroid hormones","Glycogen storage diseases","Glycerophospholipid biosynthesis","Resolution of AP sites via the multiple-nucleotide patch replacement pathwa
y","Mitotic Metaphase and Anaphase","Regulation of PTEN gene transcription","Post NMDA receptor activation events","Biosynthesis of maresins","Pregnenolone biosynthesis","Glycogen storage disease type
 II (GAA)","Synthesis of PA","PCNA-Dependent Long Patch Base Excision Repair","Mitotic Anaphase","Activation of AMPK downstream of NMDARs","Separation of Sister Chromatids","Immune System","Infectious
 disease","Innate Immune System","Sphingolipid metabolism","SARS-CoV Infections","Toll-like Receptor Cascades","Glycosphingolipid metabolism","SARS-CoV-1 Infection","Toll Like Receptor 5 (TLR5) Cascad
e","SARS-CoV-1 Genome Replication and Transcription","MyD88 cascade initiated on plasma membrane","Nuclear Envelope (NE) Reassembly","Replication of the SARS-CoV-1 genome","MAP kinase activation","Ini
tiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated","Cytokine Signaling in Immune system","Asparagine N-linke
d glycosylation","Mitotic G1 phase and G1/S transition","Signaling by Interleukins","Biosynthesis of the N-glycan precursor (dolichol lipid-linked oligosaccharide","LLO) and transfer to a nascent prot
ein","G0 and Early G1","Interleukin-12 family signaling","Synthesis of substrates in N-glycan biosythesis","Interleukin-12 signaling","Synthesis of GDP-mannose","Regulation of cholesterol biosynthesis
 by SREBP (SREBF)","Activation of gene expression by SREBF (SREBP)"}

> <broad_targets>
{}

> <broad_moa>
{antioxidant}

> <synonyms>
{Isoquercetin,Isoquercitrin,482-35-9,482359,"Quercetin 3-glucoside","Quercetin 3glucoside",Hirsutrin,"Quercetin 3-o-glucopyranoside","Quercetin 3oglucopyranoside",3-Glucosylquercetin,3Glucosylquerceti
n,"Glucosyl 3-quercetin","Glucosyl 3quercetin","Quercetol 3-glucoside","Quercetol 3glucoside","Quercetin 3-D-glucoside","Quercetin 3Dglucoside","Quercetin 3-O-glucoside","Quercetin 3Oglucoside","Querc
etin 3-monogluc","Quercetin 3monogluc",SAM001246767,CPD000466391}

> <pdid>
PD002964

> <targets>
{NF-ºB,NO Synthase}

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

> <pubchem_cids>
{5280804}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 21 23  0  0  1  0            999 V2000
    8.1063    0.0000    0.0000 C   0  0
    7.3568   -1.2992    0.0000 C   0  0
    8.1076   -2.5978    0.0000 O   0  0
    5.8559   -1.2992    0.0000 O   0  0
    5.1047    0.0000    0.0000 C   0  0
    6.6047    0.0007    0.0000 C   0  0
    5.8543    1.2993    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0  2  0  0  0
    2.7248   -1.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 O   0  0
    0.0000   -3.0000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  8  5  1  6
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  8  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 10  1  0
 21 15  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24815

> <plate>
PLATE 018

> <well>
A8

> <supplier_cmpd_name>
COLUMBIANETIN ACETATE

> <ctcr_id>
13217

> <supplier_cmpd_id>
T4946

> <smiles>
CC(=O)OC(C)(C)[C@@H]1Cc2c(O1)ccc1ccc(=O)oc21

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Columbianetin acetate",23180-65-6,23180656,O-Acetylcolumbianetin,OAcetylcolumbianetin,"2-((8S)-2-oxo-8,9-dihydrofuro(2,3-h)chromen-8-yl)propan-2-yl acetate","2((8S)2oxo8,9dihydrofuro(2,3h)chromen8yl
)propan2yl acetate","(+)-Columbianetin acetate","(+)Columbianetin acetate","(8S)-columbianetin acetate","(8S)columbianetin acetate",(8S)-O-acetylcolumbianetin,(8S)Oacetylcolumbianetin,SCHEMBL12247775,
HY-,HY,T4946,"COLUMBIANETIN ACETATE"}

> <pdid>
PD098844

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{161409}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 37 39  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2623    2.2495    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6016   -2.9971    0.0000 O   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -2.6109   -7.4996    0.0000 C   0  0
   -3.9099   -8.2497    0.0000 C   0  0
   -3.9099   -9.7497    0.0000 C   0  0
   -2.6109  -10.4997    0.0000 C   0  0
   -2.6110  -11.9997    0.0000 O   0  0
   -1.3119   -9.7497    0.0000 C   0  0
   -0.0128  -10.4998    0.0000 O   0  0
   -1.3118   -8.2497    0.0000 C   0  0
   -2.5625   -0.0216    0.0000 C   0  0
   -3.8615    0.7286    0.0000 O   0  0
   -2.5631   -1.5216    0.0000 O   0  0
    2.6003    1.4978    0.0000 O   0  0
    3.8990    0.7455    0.0000 C   0  0
    3.8964   -0.7545    0.0000 O   0  0
    5.2003    1.4932    0.0000 C   0  0
    6.4990    0.7410    0.0000 C   0  0
    7.8003    1.4887    0.0000 C   0  0
    9.0994    0.7388    0.0000 C   0  0
   10.3984    1.4888    0.0000 C   0  0
   10.3985    2.9888    0.0000 C   0  0
   11.6975    3.7387    0.0000 O   0  0
    9.0994    3.7388    0.0000 C   0  0
    9.0995    5.2388    0.0000 O   0  0
    7.8004    2.9888    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  2  1  0
  8  9  1  6
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 21 14  1  0
  5 22  1  0
 22 23  1  0
 22 24  2  0
  3 25  1  1
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  2  0
 37 30  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24816

> <plate>
PLATE 018

> <well>
A9

> <supplier_cmpd_name>
Isochlorogenic acid A

> <ctcr_id>
12032

> <supplier_cmpd_id>
T5098

> <smiles>
OC1[C@@H](CC(O)(C[C@H]1OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O)OC(=O)\C=C\c1ccc(O)c(O)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{),"Isochlorogenic acid A","3,5-Dicaffeoylquinic acid","3,5Dicaffeoylquinic acid",2450-53-5,2450535,89919-62-0,89919620,"3,5-DCQA","3,5DCQA","3,5-Di-O-caffeoylquinic acid","3,5DiOcaffeoylquinic acid",
"3,5-di-O-caffeoyl quinic acid","3,5diOcaffeoyl quinic acid","Quinic acid 3,5-di-O-caffeate","Quinic acid 3,5diOcaffeate",CHEMBL249447,"3,5-Dicaffeoyl-epi-quinic acid","3,5Dicaffeoylepiquinic acid",CH
EMBL4289566,CHEBI:6575,T5098,TL0005,"(-)-3,5-Dicaffeoyl quinic acid"}

> <pdid>
PD012056

> <targets>
{"tRNA synthetase of Giardia lamblia"}

> <classes>
{"DNA Damage/DNA Repair"}

> <pubchem_cids>
{6474310}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 47 52  0  0  1  0            999 V2000
   -0.9364    3.3479    0.0000 H   0  0
   -0.8361    2.3530    0.0000 C   0  0  2  0  0  0
   -2.0786    2.9000    0.0000 C   0  0
   -3.1729    2.0764    0.0000 C   0  0
   -3.0340    0.7297    0.0000 C   0  0  2  0  0  0
   -1.7915    0.1827    0.0000 C   0  0
   -0.6713    0.9752    0.0000 C   0  0  1  0  0  0
   -0.4941   -1.3179    0.0000 C   0  0
   -2.7414   -1.4361    0.0000 C   0  0
   -3.6985   -2.5911    0.0000 C   0  0
    0.5546    0.4355    0.0000 C   0  0
    1.6489    1.2591    0.0000 C   0  0
    1.5100    2.6057    0.0000 C   0  0  2  0  0  0
    2.4252    2.2028    0.0000 H   0  0
    2.5970    3.4128    0.0000 C   0  0  1  0  0  0
    1.6921    3.8384    0.0000 C   0  0
    2.4581    4.7594    0.0000 C   0  0
    1.2321    5.2991    0.0000 C   0  0
    0.1120    4.5067    0.0000 C   0  0
    0.2840    3.1454    0.0000 C   0  0  1  0  0  0
    0.3928    2.1513    0.0000 C   0  0
    3.7683    4.3174    0.0000 C   0  0
    3.5303    5.7984    0.0000 O   0  0
    5.1701    3.7835    0.0000 O   0  0
   -2.3427    2.0555    0.0000 O   0  0
   -3.1628    3.3125    0.0000 C   0  0  2  0  0  0
   -2.4939    4.6550    0.0000 O   0  0
   -3.3216    5.9060    0.0000 C   0  0  2  0  0  0
   -2.6490    7.2476    0.0000 C   0  0
   -1.1516    7.3369    0.0000 O   0  0
   -4.8188    5.8146    0.0000 C   0  0  1  0  0  0
   -5.6466    7.0656    0.0000 O   0  0
   -5.4883    4.4723    0.0000 C   0  0  2  0  0  0
   -6.9856    4.3810    0.0000 O   0  0
   -4.6606    3.2214    0.0000 C   0  0  1  0  0  0
   -5.3335    1.8798    0.0000 O   0  0
   -6.8317    1.7909    0.0000 C   0  0  2  0  0  0
   -7.6550    3.0449    0.0000 O   0  0
   -9.1525    2.9590    0.0000 C   0  0  2  0  0  0
   -9.9735    4.2154    0.0000 C   0  0
   -9.2972    5.5542    0.0000 O   0  0
   -9.8269    1.6192    0.0000 C   0  0  1  0  0  0
  -11.3244    1.5333    0.0000 O   0  0
   -9.0038    0.3652    0.0000 C   0  0  2  0  0  0
   -9.6782   -0.9747    0.0000 O   0  0
   -7.5062    0.4511    0.0000 C   0  0  1  0  0  0
   -6.9575   -0.3849    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  6  1  1
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  9 10  2  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20  2  1  0
 20 13  1  0
 20 21  1  1
 15 22  1  0
 22 23  1  0
 22 24  2  0
  5 25  1  1
 26 25  1  1
 26 27  1  0
 27 28  1  0
 28 29  1  1
 29 30  1  0
 28 31  1  0
 31 32  1  6
 31 33  1  0
 33 34  1  1
 33 35  1  0
 35 26  1  0
 35 36  1  6
 37 36  1  1
 37 38  1  0
 38 39  1  0
 39 40  1  1
 40 41  1  0
 39 42  1  0
 42 43  1  6
 42 44  1  0
 44 45  1  1
 44 46  1  0
 46 37  1  0
 46 47  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24817

> <plate>
PLATE 018

> <well>
A10

> <supplier_cmpd_name>
steviolbioside

> <ctcr_id>
13243

> <supplier_cmpd_id>
T4964

> <smiles>
[H][C@@]12CC[C@@]3(C[C@]1(CC3=C)CC[C@]1([H])[C@@](C)(CCC[C@@]21C)C(O)=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Steviolbioside,41093-60-1,41093601,UNII-07GV37SOFN,UNII07GV37SOFN,07GV37SOFN,(-)-Steviolbioside,()Steviolbioside,"CCRIS 6025",CHEBI:145030,HY-N2547,HYN2547,s9226,AKOS037514896,CCG-270321,CCG270321,DB
12434,CS-0022819,CS0022819,Q27236306,T4964,steviolbioside}

> <pdid>
PD058059

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{16401639}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 33 38  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.8256    0.9670    0.0000 O   0  0
   -3.1375    2.4342    0.0000 C   0  0
   -4.2511    3.4361    0.0000 C   0  0
   -3.6410    4.8064    0.0000 C   0  0
   -4.2392    6.1763    0.0000 C   0  0
   -5.7305    6.3383    0.0000 C   0  0
   -6.3358    7.7107    0.0000 C   0  0
   -5.4499    8.9212    0.0000 C   0  0  2  0  0  0
   -6.0552   10.2936    0.0000 C   0  0
   -5.1693   11.5040    0.0000 C   0  0  2  0  0  0
   -3.6781   11.3421    0.0000 C   0  0
   -3.0727    9.9696    0.0000 C   0  0
   -3.9586    8.7592    0.0000 C   0  0  1  0  0  0
   -2.4674    8.5972    0.0000 C   0  0
   -3.3533    7.3867    0.0000 C   0  0
   -1.8621    7.2247    0.0000 C   0  0
   -1.2567    5.8523    0.0000 C   0  0
   -2.1493    4.6496    0.0000 C   0  0  1  0  0  0
   -0.6837    4.3300    0.0000 C   0  0
   -1.8384    3.1842    0.0000 C   0  0
   -0.7237    2.1806    0.0000 C   0  0  2  0  0  0
    0.7376    2.5192    0.0000 C   0  0
   -5.7778   12.8760    0.0000 O   0  0
   -7.2701   13.0360    0.0000 C   0  0
   -8.1539   11.8240    0.0000 C   0  0
   -7.8782   14.4071    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 15 14  1  6
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 20 21  1  1
 20 22  1  0
 22 12  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 11  1  0
 25 26  1  1
 25 27  1  0
 27  9  1  0
 27 28  1  0
 28  5  1  0
 28 29  1  6
 17 30  1  1
 30 31  1  0
 31 32  1  0
 31 33  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24818

> <plate>
PLATE 018

> <well>
A11

> <supplier_cmpd_name>
SMILAGENIN ACETATE

> <ctcr_id>
4918

> <supplier_cmpd_id>
T4954

> <smiles>
CC1CC[C@]2(OC1)OC3CC4C5CC[C@@H]6C[C@H](CC[C@]6(C)C5CC[C@]4(C)C3[C@@H]2C)OC(C)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Smilagenin acetate",Spectrum_000766,Spectrum000766,Spectrum-000766,"Spectrum 000766",SpecPlus_000372,SpecPlus000372,SpecPlus-000372,"SpecPlus 000372",Spectrum2_000273,Spectrum2000273,Spectrum2-00027
3,"Spectrum2 000273",Spectrum3_000066,Spectrum3000066,Spectrum3-000066,"Spectrum3 000066",Spectrum4_001347,Spectrum4001347,Spectrum4-001347,"Spectrum4 001347",Spectrum5_000253,Spectrum5000253,Spectrum
5-000253,"Spectrum5 000253",BSPBio_001851,BSPBio001851,BSPBio-001851,"BSPBio 001851",KBioGR_001873,KBioGR001873,KBioGR-001873,"KBioGR 001873",KBioSS_001246,KBioSS001246,KBioSS-001246,"KBioSS 001246",S
PECTRUM100298,DivK1c_006468,DivK1c006468,DivK1c-006468,"DivK1c 006468",SPBio_000146,SPBio000146,SPBio-000146,"SPBio 000146",KBio1_001412,KBio1001412,KBio1-001412,"KBio1 001412",KBio2_001246,KBio200124
6,KBio2-001246,"KBio2 001246",KBi,T4954,100298,"SMILAGENIN ACETATE"}

> <pdid>
PD002556

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{6708661}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 21 22  0  0  1  0            999 V2000
    7.7996   -1.4883    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    6.4964    0.7591    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0  2  0  0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 12  1  0
 19 20  1  0
 20  8  1  0
 20 21  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24819

> <plate>
PLATE 018

> <well>
B2

> <supplier_cmpd_name>
Alkannin

> <ctcr_id>
12128

> <supplier_cmpd_id>
T4958

> <smiles>
C\C(C)=C\C[C@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O

> <pd_targets>
{MAPT,ALDH1A1,FFP,RECQL,THRB,PKM,FTL,PTPN1,PKLR,SRTA,CDC25A,CDC25B,PTP1,TOP2A,TOP2B,EGFR,SOAT1,REP,MAOA}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,"Transcription factor","Unclassified protein",Oxidoreductase,Transferase,"Nuclear receptor",Phosphatase,Protease,Isomerase,Kinase,"Nuclear hormone receptor subfamily 
1","Protein Phosphatase","Cysteine protease","Protein Kinase","Nuclear hormone receptor subfamily 1 group A","Tyrosine protein phosphatase","Serine/threonine/tyrosine protein phosphatase","TK protein 
kinase group","Nuclear hormone receptor subfamily 1 group A member 2","Tyrosine protein kinase EGFR family"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","Nuclear hormone receptors","2.7.1.40 Pyruvate kinases",Phosphatases,"Catalytic receptors","Anti-infective targets","Catecholamine turnover","1A. Thyroid hor
mone receptors","Protein tyrosine phosphatases non-receptor type (PTPN)","Receptor kinases","Viral protein targets","TK: Tyrosine kinase","Coronavirus (CoV) proteins","Receptor tyrosine kinases (RTKs)
","Type I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{"Neuronal System",Metabolism,"Metabolism of proteins","Vesicle-mediated transport","Gene expression (Transcription)","Cell Cycle","Signal Transduction","Transport of small molecules",Disease,"Transmi
ssion across Chemical Synapses","Biological oxidations","Post-translational protein modification","Metabolism of carbohydrates","Membrane Trafficking","RNA Polymerase II Transcription","Cell Cycle Che
ckpoints",Mitotic,"Signaling by GPCR","Plasma lipoprotein assembly",remodeling,"and clearance","Infectious disease","Neurotransmitter receptors and postsynaptic signal transmission","Phase I - Functio
nalization of compounds",SUMOylation,"Glucose metabolism","trans-Golgi Network Vesicle Budding","Generic Transcription Pathway","G1/S DNA Damage Checkpoints","Mitotic G2-G2/M phases","GPCR downstream 
signalling","Plasma lipoprotein clearance","SARS-CoV Infections","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","SUMO E3 ligases SUMOylate target proteins",Glycolysis,"Golg
i Associated Vesicle Biogenesis","Transcriptional Regulation by MECP2","p53-Independent G1/S DNA damage checkpoint","G2/M Transition","G alpha (q) signalling events","LDL clearance","SARS-CoV-2 Infect
ion","Amine Oxidase reactions","Post NMDA receptor activation events","SUMOylation of intracellular receptors","MECP2 regulates neuronal receptors and channels","p53-Independent DNA Damage Response","
Cyclin A/B1/B2 associated events during G2/M transition","Gastrin-CREB signalling pathway via PKC and MAPK","SARS-CoV-2 Genome Replication and Transcription","Biogenic amines are oxidatively deaminate
d to aldehydes by MAOA and MAOB","Activation of AMPK downstream of NMDARs","Ubiquitin Mediated Degradation of Phosphorylated Cdc25A","EGFR Transactivation by Gastrin","Replication of the SARS-CoV-2 ge
nome"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Alkannin,517-88-4,517884,"Alkannin (VAN)","Anchusin (VAN)","Alkanna red (VAN)","Anchusa acid (VAN)",UNII-075CRZ9995,UNII075CRZ9995,"(S)-5,8-Dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)-1,4-naphthoquin
one","(S)5,8Dihydroxy2(1hydroxy4methylpent3enyl)1,4naphthoquinone",CHEBI:2578,CHEMBL4127840,23444-65-7,23444657,075CRZ9995,"Alkanet extract",T1125,T2897,T4958,(+)-Shikonin,(±)-Shikonin}

> <pdid>
PD018927

> <targets>
{"Chloride Channel",Anti-infection,PI3K¦Á}

> <classes>
{"PI3K/Akt/mTOR signaling"}

> <pubchem_cids>
{72521}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 29 31  0  0  1  0            999 V2000
    6.5026    3.7124    0.0000 O   0  0
    5.1975    2.9729    0.0000 C   0  0
    3.9034    3.7330    0.0000 C   0  0  1  0  0  0
    2.6003    2.9900    0.0000 O   0  0
    1.3053    3.7469    0.0000 C   0  0  1  0  0  0
    0.0031    3.0008    0.0000 O   0  0
   -0.0029    1.5000    0.0000 C   0  0
    1.2917    0.7422    0.0000 C   0  0
    2.5952    1.4843    0.0000 O   0  0
    1.2827   -0.7578    0.0000 C   0  0
   -0.0208   -1.5000    0.0000 C   0  0
   -0.0298   -3.0000    0.0000 O   0  0
   -1.3154   -0.7423    0.0000 C   0  0
   -1.3064    0.7577    0.0000 C   0  0
   -2.6032    1.5132    0.0000 C   0  0
   -3.9063    0.7687    0.0000 C   0  0
   -5.2032    1.5241    0.0000 C   0  0
   -6.5067    0.7819    0.0000 C   0  0
   -7.8013    1.5396    0.0000 C   0  0
   -7.7924    3.0395    0.0000 C   0  0
   -9.0870    3.7972    0.0000 O   0  0
   -6.4889    3.7818    0.0000 C   0  0
   -5.1944    3.0242    0.0000 C   0  0
    1.3134    5.2469    0.0000 C   0  0  2  0  0  0
    0.0184    6.0039    0.0000 O   0  0
    2.6164    5.9899    0.0000 C   0  0  1  0  0  0
    2.6245    7.4899    0.0000 O   0  0
    3.9114    5.2330    0.0000 C   0  0  2  0  0  0
    5.2145    5.9760    0.0000 O   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  7  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 17  1  0
  5 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  1
 26 28  1  0
 28  3  1  0
 28 29  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24820

> <plate>
PLATE 018

> <well>
B3

> <supplier_cmpd_name>
tetrahydroxyl diphenylethylene-2-o-gluco

> <ctcr_id>
12950

> <supplier_cmpd_id>
T4956

> <smiles>
OC[C@H]1O[C@@H](Oc2c(O)cc(O)cc2\C=C\c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{237394,82373-94-2,82373942,EH-201,EH201,55327-45-2,55327452,"2,3,5,4'-Tetrahydroxystilbene 2-O-glucoside","2,3,5,4'Tetrahydroxystilbene 2Oglucoside",UNII-54QRI6OKJ5,UNII54QRI6OKJ5,54QRI6OKJ5,"2,3,5,4
'-Tetrahydroxystilbene-2-O-beta-D-glucoside","2,3,5,4'Tetrahydroxystilbene2ObetaDglucoside","2,3,5,4-tetrahydroxyl diphenylethylene-2-o-glucoside","2,3,5,4tetrahydroxyl diphenylethylene2oglucoside",CH
EMBL460860,2,3,5,4'-Tetrahydrox,4'Tetrahydrox,T2964,T4956,"Astragalus polyphenols","tetrahydroxyl diphenylethylene-2-o-gluco"}

> <pdid>
PD056366

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5321884}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    7.7884    1.5181    0.0000 O   0  0
    6.4920    0.7636    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 O   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18  7  1  0
 18 11  1  0
  5 19  1  0
 19 20  2  0
 20  2  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24821

> <plate>
PLATE 018

> <well>
B4

> <supplier_cmpd_name>
Higenamine

> <ctcr_id>
12071

> <supplier_cmpd_id>
T4963

> <smiles>
Oc1ccc(CC2NCCc3cc(O)c(O)cc23)cc1

> <pd_targets>
{DRD4,DRD2,ADRB2}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Dopamine receptor","Adrenergic receptor"}

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

> <pathway_reactome>
{"Signal Transduction",Disease,"Signaling by GPCR","Infectious disease","GPCR ligand binding","Leishmania infection","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","A
mine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Dopamine receptors","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{ADRB2}

> <broad_moa>
{"adrenergic receptor agonist"}

> <synonyms>
{Higenamine,5843-65-2,5843652,Norcoclaurine,Demethyl-Coclaurine,DemethylCoclaurine,(+-)-Norcoclaurine,(+)Norcoclaurine,(+-)-Demethylcoclaurine,(+)Demethylcoclaurine,(RS)-norcoclaurine,(RS)norcoclaurin
e,(+-)-O-Demethylcoclaurine,(+)ODemethylcoclaurine,"1-(4-hydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol","1(4hydroxybenzyl)1,2,3,4tetrahydroisoquinoline6,7diol","(R,S)-Norcoclaurine","(R,S)Nor
coclaurine",6,7-dihydroxy-1-,7dihydroxy1,T4963}

> <pdid>
PD058767

> <targets>
{"¦Á1-adrenergic receptor"}

> <classes>
{"GPCR/G Protein"}

> <pubchem_cids>
{114840}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 17 18  0  0  1  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -5.2003   -1.4932    0.0000 C   0  0
   -6.4994   -0.7433    0.0000 C   0  0
   -7.7985   -1.4932    0.0000 C   0  0
   -7.7985   -2.9932    0.0000 C   0  0
   -6.4995   -3.7433    0.0000 C   0  0
   -5.2004   -2.9933    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  6
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  8 17  1  0
 17  3  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24822

> <plate>
PLATE 018

> <well>
B5

> <supplier_cmpd_name>
Dihydrokavain

> <ctcr_id>
13319

> <supplier_cmpd_id>
T4591

> <smiles>
COC1=CC(=O)O[C@@H](CCc2ccccc2)C1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Dihydrokavain,Dihydrokawain,587-63-3,587633,"Kavain, dihydro-","Kavain, dihydro","Kawain, dihydro-","Kawain, dihydro",UNII-NW8ZGW9XRZ,UNIINW8ZGW9XRZ,"7,8-Dihydrokawain","7,8Dihydrokawain","7,8-Dihydr
o-kawain",NW8ZGW9XRZ,"(S)-(+)-7,8-Dihydrokavain","(S)(+)7,8Dihydrokavain","2H-Pyran-2-one, 5,6-dihydro-4-methoxy-6-(2-phenylethyl)-, (6S)-","2HPyran2one, 5,6dihydro4methoxy6(2phenylethyl), (6S)",(S),T
4591}

> <pdid>
PD088015

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{10220256}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 14 16  0  0  1  0            999 V2000
   -0.6923   -4.0811    0.0000 O   0  0
    0.3114   -2.9665    0.0000 C   0  0  1  0  0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
 13 14  2  3
 14  2  1  0
 14  5  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24823

> <plate>
PLATE 018

> <well>
B6

> <supplier_cmpd_name>
VASICINE

> <ctcr_id>
13604

> <supplier_cmpd_id>
T4960

> <smiles>
O[C@H]1CCN2Cc3ccccc3N=C12

> <pd_targets>
{BCHE}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{Enzymes,"Acetylcholine turnover"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Phospholipid metabolism","Glycerophospholipid biosynthesis","Synthesis of PC"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Vasicine,Peganine,(-)-Peganine,()Peganine,(-)-Vasicine,()Vasicine,6159-55-3,6159553,UNII-6C2ZBI733P,UNII6C2ZBI733P,"(3S)-1,2,3,9-tetrahydropyrrolo(2,1-b)quinazolin-3-ol","(3S)1,2,3,9tetrahydropyrrolo
(2,1b)quinazolin3ol",6C2ZBI733P,CHEMBL2163791,"Vasicin (German)",Peganin,Vasicin,l-Peganine,lPeganine,l-Vasacine,lVasacine,(-)-Linarine,()Linarine,"EINECS 228-180-8","EINECS 2281808",Pyrrol,T4960,VASI
CINE}

> <pdid>
PD076966

> <targets>
{AChR,Antifection}

> <classes>
{Neuroscience,Microbiology&virology}

> <pubchem_cids>
{667496}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 32 35  0  0  1  0            999 V2000
    7.5987    5.6884    0.0000 Cl  0  5
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.8256    0.9670    0.0000 O   0  0
   -3.1375    2.4342    0.0000 C   0  0  1  0  0  0
   -4.2511    3.4361    0.0000 C   0  0
   -3.6410    4.8064    0.0000 C   0  0
   -4.2392    6.1763    0.0000 C   0  0
   -5.7305    6.3383    0.0000 C   0  0
   -6.3358    7.7107    0.0000 C   0  0
   -5.4499    8.9212    0.0000 C   0  0  1  0  0  0
   -6.0552   10.2936    0.0000 C   0  0
   -5.1693   11.5040    0.0000 C   0  0  1  0  0  0
   -5.7746   12.8765    0.0000 O   0  0
   -3.6781   11.3421    0.0000 C   0  0
   -3.0727    9.9696    0.0000 C   0  0
   -3.9586    8.7592    0.0000 C   0  0  1  0  0  0
   -2.4674    8.5972    0.0000 C   0  0
   -3.3533    7.3867    0.0000 C   0  0
   -1.8621    7.2247    0.0000 C   0  0
   -1.2567    5.8523    0.0000 C   0  0
   -2.1493    4.6496    0.0000 C   0  0  1  0  0  0
   -0.6837    4.3300    0.0000 C   0  0
   -1.8384    3.1842    0.0000 C   0  0  1  0  0  0
   -0.7237    2.1806    0.0000 C   0  0  2  0  0  0
    0.7376    2.5192    0.0000 C   0  0
    5.0987    5.6884    0.0000 H   0  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
  8  3  1  0
  6  9  1  0
 10  9  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 16 15  1  1
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 16  1  0
 22 23  1  1
 22 24  1  0
 24 13  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 12  1  0
 27 28  1  1
 29 27  1  1
 29 10  1  0
 29 30  1  0
 30  6  1  0
 30 31  1  6
M  CHG  2   1  -1  32   1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24824

> <plate>
PLATE 018

> <well>
B7

> <supplier_cmpd_name>
TOMATIDINE HYDROCHLORIDE

> <ctcr_id>
307

> <supplier_cmpd_id>
T4592

> <smiles>
[Cl-].CC1CC[C@]2(NC1)O[C@H]3CC4C5CC[C@H]6C[C@@H](O)CC[C@]6(C)C5CC[C@]4(C)[C@H]3[C@@H]2C.[H+]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Tomatidine hydrochloride",C18H14F3N3O4S,SPECTRUM100301,CCG-38686,CCG38686,K150,T4592,100301,"TOMATIDINE HYDROCHLORIDE"}

> <pdid>
PD006982

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{16667676}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 27 31  0  0  1  0            999 V2000
    2.5228   -3.0436    0.0000 C   0  0
    1.2626   -2.2300    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 O   0  0
    1.2990    3.7500    0.0000 N   0  0
    1.6105    5.2165    0.0000 C   0  0
    3.1022    5.3733    0.0000 C   0  0
    3.7123    4.0030    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    5.2030    3.8457    0.0000 N   0  0
    6.0847    5.0592    0.0000 C   0  0
    7.5764    4.9024    0.0000 C   0  0
    8.4581    6.1160    0.0000 C   0  0
    7.8480    7.4863    0.0000 C   0  0
    6.3562    7.6431    0.0000 C   0  0
    5.4745    6.4295    0.0000 C   0  0
    3.9828    6.5863    0.0000 C   0  0
    8.7297    8.6998    0.0000 O   0  0
    2.5793    0.0316    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  8  9  2  0
  5 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  1  0
 16 17  2  0
 17  4  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 19  1  0
 24 25  2  0
 25 14  1  0
 22 26  1  0
  3 27  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24825

> <plate>
PLATE 018

> <well>
B8

> <supplier_cmpd_name>
10-Hydroxycampothecin

> <ctcr_id>
11035

> <supplier_cmpd_id>
T4952

> <smiles>
CC[C@@]1(c2c(COC1=O)c(=O)n1Cc3c(c1c2)nc1ccc(cc1c3)O)O

> <pd_targets>
{CASP1,KMT2A,MEN1,CYP3A4,CASP7,RORC,IMPA1,HBB,TOP1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Transcription factor","Secreted protein",Protease,Reader,"Cytochrome P450","Nuclear receptor",Hydrolase,Isomerase,"Cysteine protease",Bromodomain,"Cytochrome P450 famil
y 3","Nuclear hormone receptor subfamily 1","Cysteine protease CD clan","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group F","Cysteine protease C14 family","Cytochrome P450 3A4",
"Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,Receptors,"Peptidases and proteinases","Cytochrome P450","Nuclear hormone receptors","Inositol phosphate turnover","DNA topoisomerases","CD: Cysteine (C) Peptidases","CYP3 family","1F. Retino
ic acid-related orphans","Inositol monophosphatase","C14: Caspase"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"Programmed Cell Death","Immune System","Metabolism of proteins","RNA Polymerase II Transcription","Metabolism of lipids",Apoptosis,"Inositol phosphate me
tabolism","Innate Immune System","Post-translational protein modification","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","Intrinsic Pathway for Apoptosis"
,"Synthesis of IP2",IP,"and Ins in the cytosol","Neutrophil degranulation",SUMOylation,"Transcriptional Regulation by TP53","Biosynthesis of DHA-derived SPMs","Apoptotic factor-mediated response","Tra
nscriptional regulation by RUNX3","SUMO E3 ligases SUMOylate target proteins","TP53 Regulates Transcription of Cell Death Genes","Biosynthesis of maresins","Cytochrome c-mediated apoptotic response","
RUNX3 Regulates Immune Response and Cell Migration","SUMOylation of DNA replication proteins","TP53 Regulates Transcription of Caspase Activators and Caspases","Biosynthesis of maresin-like SPMs","Act
ivation of caspases through apoptosome-mediated cleavage"}

> <broad_targets>
{TOP1}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{10-Hydroxycamptothecin,10Hydroxycamptothecin,19685-09-7,19685097,(S)-10-Hydroxycamptothecin,(S)10Hydroxycamptothecin,Hydroxycamptothecin,10-hydroxycamptothecine,10hydroxycamptothecine,Hydroxycamptoth
ecine,10-Hydroxy-Camptothecin,10HydroxyCamptothecin,"Camptothecin, hydroxy-","Camptothecin, hydroxy","10-Hydroxy camptothecin","10Hydroxy camptothecin",UNII-9Z01632KRV,UNII9Z01632KRV,NSC107124,Irin,T1
521,T2764,T4952,"Hydroxy Camptothecine",10-Hydroxycampothecin}

> <pdid>
PD001274

> <targets>
{Topo I,Apoptosis,Topoisomerase}

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

> <pubchem_cids>
{97226}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 59 65  0  0  1  0            999 V2000
    2.5981    0.0000    0.0000 H   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    1.3164    2.2191    0.0000 C   0  0
   -1.3163    2.2193    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2990   -3.7500    0.0000 C   0  0
    2.5981   -3.0000    0.0000 C   0  0  2  0  0  0
    2.5981   -4.0000    0.0000 C   0  0
    2.5981   -1.5000    0.0000 C   0  0
    3.8971   -0.7500    0.0000 C   0  0
    5.1962   -1.5000    0.0000 C   0  0
    5.1962   -3.0000    0.0000 C   0  0  2  0  0  0
    6.0622   -2.5000    0.0000 H   0  0
    6.4952   -3.7500    0.0000 C   0  0  1  0  0  0
    6.4952   -2.7500    0.0000 C   0  0
    7.7943   -3.0000    0.0000 C   0  0
    9.0933   -3.7500    0.0000 C   0  0
    9.0933   -5.2500    0.0000 C   0  0  2  0  0  0
   10.3946   -5.9977    0.0000 O   0  0
   10.3986   -7.4986    0.0000 C   0  0  2  0  0  0
    9.1000   -8.2495    0.0000 O   0  0
    9.1010   -9.7495    0.0000 C   0  0  1  0  0  0
   10.4006  -10.4987    0.0000 C   0  0  1  0  0  0
   10.4015  -11.9987    0.0000 O   0  0
   11.6991   -9.7478    0.0000 C   0  0  2  0  0  0
   12.9986  -10.4970    0.0000 O   0  0
   11.6981   -8.2478    0.0000 C   0  0  1  0  0  0
   12.9990   -7.4993    0.0000 O   0  0
   14.2981   -8.2507    0.0000 C   0  0  2  0  0  0
   14.2939   -9.7508    0.0000 O   0  0
   15.5908  -10.5045    0.0000 C   0  0  2  0  0  0
   15.5835  -12.0053    0.0000 C   0  0
   14.2813  -12.7497    0.0000 O   0  0
   16.8920   -9.7581    0.0000 C   0  0  1  0  0  0
   18.1889  -10.5118    0.0000 O   0  0
   16.8962   -8.2582    0.0000 C   0  0  2  0  0  0
   18.1974   -7.5118    0.0000 O   0  0
   15.5993   -7.5045    0.0000 C   0  0  1  0  0  0
   15.6036   -6.0045    0.0000 O   0  0
    7.8033  -10.5035    0.0000 C   0  0
    6.5025   -9.7566    0.0000 O   0  0
    7.8064  -12.0035    0.0000 O   0  0
    7.7942   -6.0000    0.0000 C   0  0
    6.9167   -6.4794    0.0000 C   0  0
    9.1105   -6.7193    0.0000 C   0  0
    6.4952   -5.2500    0.0000 C   0  0  2  0  0  0
    7.3612   -4.7500    0.0000 H   0  0
    5.1962   -6.0000    0.0000 C   0  0
    3.8971   -5.2500    0.0000 C   0  0
    3.8971   -3.7500    0.0000 C   0  0  1  0  0  0
    3.0311   -4.2500    0.0000 C   0  0
    0.0000    0.0008    0.0000 C   0  0
    0.8662    0.5006    0.0000 O   0  0
   -0.8657    0.5014    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9  2  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14  2  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  6
 25 24  1  1
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  1  1
 30 32  1  0
 32 25  1  0
 32 33  1  6
 34 33  1  1
 34 35  1  0
 35 36  1  0
 36 37  1  1
 37 38  1  0
 36 39  1  0
 39 40  1  6
 39 41  1  0
 41 42  1  1
 41 43  1  0
 43 34  1  0
 43 44  1  6
 27 45  1  1
 45 46  1  0
 45 47  2  0
 23 48  1  0
 48 49  1  0
 48 50  1  0
 48 51  1  0
 51 19  1  0
 51 52  1  1
 51 53  1  0
 53 54  1  0
 54 55  1  0
 55 12  1  0
 55 17  1  0
 55 56  1  6
  9 57  1  6
 57 58  1  0
 57 59  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24826

> <plate>
PLATE 018

> <well>
B9

> <supplier_cmpd_name>
Ginsenoside Z-R1

> <ctcr_id>
12549

> <supplier_cmpd_id>
T4962

> <smiles>
[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"INSENOSIDE ZR","Zingibroside R1",80930-74-1,80930741,HY-N6924,HYN6924,"28-O-deglucosyl-chikusetsusaponin V","28Odeglucosylchikusetsusaponin V",ZINC255276197,CS-0100751,CS0100751,T4962,"Ginsenoside Z
-R1"}

> <pdid>
PD098571

> <targets>
{HIV}

> <classes>
{Microbiology&virology}

> <pubchem_cids>
{10395524}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 19 20  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3092    5.2494    0.0000 C   0  0
    2.6108    5.9949    0.0000 C   0  0
    3.9072    5.2405    0.0000 C   0  0
    5.2088    5.9860    0.0000 O   0  0
    3.9020    3.7405    0.0000 C   0  0
    2.6004    2.9949    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  7  1  0
  5 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  1  6
 16 18  1  0
 18  3  1  0
 18 19  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24827

> <plate>
PLATE 018

> <well>
B10

> <supplier_cmpd_name>
alpha-Arbutin

> <ctcr_id>
3667

> <supplier_cmpd_id>
T4911

> <smiles>
OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O

> <pd_targets>
{TYR}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"1.-.-.- Oxidoreductases"}

> <pathway_reactome>
{Metabolism,"Metabolism of amino acids and derivatives","Melanin biosynthesis"}

> <broad_targets>
{TYR}

> <broad_moa>
{"melanin inhibitor"}

> <synonyms>
{497-76-7,497767,Uvasol,Ursin,p-Arbutin,pArbutin,Arbutoside,"4-Hydroxyphenyl beta-D-glucopyranoside","4Hydroxyphenyl betaDglucopyranoside","p-Hydroxyphenyl beta-D-glucoside","pHydroxyphenyl betaDgluco
side",Ursi,beta-Arbutin,betaArbutin,"p-Hydroxyphenyl beta-D-glucopyranoside","pHydroxyphenyl betaDglucopyranoside",Hydroquinone-O-beta-D-glucopyranoside,HydroquinoneObetaDglucopyranoside,4-Hydroxyphen
yl-beta-D-,4HydroxyphenylbetaD,T0473,T4911,300539,Prestw-1026,Arbutin,alpha-Arbutin,ARBUTIN}

> <pdid>
PD002012

> <targets>
{Tyrosinase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{440936}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  9  9  0  0  1  0            999 V2000
    1.6317   -2.2458    0.0000 O   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 O   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -2.3131   -0.6260    0.0000 C   0  0
   -1.5036    1.8660    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
   -1.6317   -2.2458    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  2  1  0
  8  9  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24828

> <plate>
PLATE 018

> <well>
B11

> <supplier_cmpd_name>
D-(-)-Pantolactone

> <ctcr_id>
13837

> <supplier_cmpd_id>
T4828

> <smiles>
O=C1OCC(C)(C)[C@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{()PANTOLACTON,D-(-)-Pantolactone,D()Pantolactone,599-04-2,599042,(R)-pantolactone,(R)pantolactone,PANTOLACTONE,D-Pantolactone,DPantolactone,"(R)-3-Hydroxy-4,4-dimethyldihydrofuran-2(3H)-one","(R)3Hyd
roxy4,4dimethyldihydrofuran2(3H)one","(R)-Pantoyl lactone","(R)Pantoyl lactone","D-(-)-Pantoyl Lactone","D()Pantoyl Lactone","Pantothenic lactone",2(3H)-Furanone,2(3H)Furanone,dihydro-3-hydroxy-4,dihy
dro3hydroxy4,4-dimet,4dimet,T4828}

> <pdid>
PD124108

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{439368}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 10 11  0  0  0  0            999 V2000
    1.6317   -2.2458    0.0000 O   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 O   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -2.7115    0.3949    0.0000 C   0  0
   -3.5929    1.6086    0.0000 O   0  0
   -3.1750   -1.0317    0.0000 C   0  0
   -1.9615   -1.9133    0.0000 O   0  0
   -0.7500   -1.0323    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10  2  1  0
 10  5  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24829

> <plate>
PLATE 018

> <well>
C2

> <supplier_cmpd_name>
Mannitol

> <ctcr_id>
5804

> <supplier_cmpd_id>
T4959

> <smiles>
OC1COC2C(O)COC12

> <pd_targets>
{THRB}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group A","Nuclear hormone receptor subfamily 1 group A member 2"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1A. Thyroid hormone receptors"}

> <pathway_reactome>
{"Metabolism of proteins","Post-translational protein modification",SUMOylation,"SUMO E3 ligases SUMOylate target proteins","SUMOylation of intracellular receptors"}

> <broad_targets>
{}

> <broad_moa>
{"nitric oxide stimulant"}

> <synonyms>
{Isomannide,"hexahydrofuro(3,2-b)furan-3,6-diol","hexahydrofuro(3,2b)furan3,6diol","1,4:3,6-Dianhydromannitol","1,4:3,6Dianhydromannitol",641-74-7,641747,"2,3,3a,5,6,6a-hexahydrofuro(3,2-b)furan-3,6-d
iol","2,3,3a,5,6,6ahexahydrofuro(3,2b)furan3,6diol",D-Isosorbide;Dianhydro-D-glucitol,DIsosorbide;DianhydroDglucitol,24332-71-6,24332716,28218-68-0,28218680,"1,4:3,6-Dianhydro-D-mannitol","1,4:3,6Dian
hydroDmannitol",89825-36-5,89825365,Mannitol,S4204,Isosorbide}

> <pdid>
PD011997

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{99937}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 44 48  0  0  1  0            999 V2000
    6.4870   -5.2597    0.0000 C   0  0
    6.4915   -3.7597    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1984    1.4977    0.0000 O   0  0
   -6.4964    0.7459    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1953   -1.5031    0.0000 O   0  0
   -5.1932   -3.0039    0.0000 C   0  0  1  0  0  0
   -3.8915   -3.7495    0.0000 O   0  0
   -3.8863   -5.2495    0.0000 C   0  0  2  0  0  0
   -2.5825   -5.9928    0.0000 C   0  0
   -1.2864   -5.2360    0.0000 O   0  0
    0.0175   -5.9792    0.0000 C   0  0  2  0  0  0
    0.0228   -7.4793    0.0000 O   0  0
    1.3244   -8.2248    0.0000 C   0  0  1  0  0  0
    1.3297   -9.7248    0.0000 C   0  0
    2.6209   -7.4702    0.0000 C   0  0  2  0  0  0
    3.9225   -8.2157    0.0000 O   0  0
    2.6156   -5.9703    0.0000 C   0  0  1  0  0  0
    3.9120   -5.2157    0.0000 O   0  0
    1.3140   -5.2248    0.0000 C   0  0  1  0  0  0
    1.3088   -3.7248    0.0000 O   0  0
   -5.1828   -6.0040    0.0000 C   0  0  1  0  0  0
   -5.1776   -7.5040    0.0000 O   0  0
   -6.4844   -5.2585    0.0000 C   0  0  2  0  0  0
   -7.7808   -6.0130    0.0000 O   0  0
   -6.4896   -3.7585    0.0000 C   0  0  1  0  0  0
   -7.7912   -3.0131    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 19 20  1  0
 21 20  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  6
 24 25  1  0
 26 25  1  1
 26 27  1  0
 27 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  1  1
 30 32  1  0
 32 33  1  6
 32 34  1  0
 34 26  1  0
 34 35  1  6
 23 36  1  0
 36 37  1  1
 36 38  1  0
 38 39  1  6
 38 40  1  0
 40 21  1  0
 40 41  1  1
 19 42  1  0
 42 43  2  0
 43 13  1  0
 43 44  1  0
 44  9  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24830

> <plate>
PLATE 018

> <well>
C3

> <supplier_cmpd_name>
Pectolinarin

> <ctcr_id>
3407

> <supplier_cmpd_id>
T2791

> <smiles>
COc1ccc(cc1)C2=CC(=O)c3c(O)c(OC)c(O[C@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Pectolinarin,28978-02-1,28978021,Spectrum_000529,Spectrum000529,Spectrum-000529,"Spectrum 000529",SpecPlus_000298,SpecPlus000298,SpecPlus-000298,"SpecPlus 000298",Spectrum2_000210,Spectrum2000210,Spe
ctrum2-000210,"Spectrum2 000210",Spectrum3_000166,Spectrum3000166,Spectrum3-000166,"Spectrum3 000166",Spectrum4_001489,Spectrum4001489,Spectrum4-001489,"Spectrum4 001489",Spectrum5_000197,Spectrum5000
197,Spectrum5-000197,"Spectrum5 000197",BSPBio_001631,BSPBio001631,BSPBio-001631,"BSPBio 001631",KBioGR_002097,KBioGR002097,KBioGR-002097,"KBioGR 002097",KBioSS_001009,KBioSS001009,KBioSS-001009,"KBio
SS 001009",SPECTRUM200115,DivK1c_006394,DivK1c006394,DivK1c-006394,"DivK1c 006394",SPBio_000199,SPBio000199,SPBio-000199,"SPBio 000199",SCHEMBL22680317,KBio1_001338,KBio1001338,KBio1-001338,"KBio1 001
338",KBio2,T2791,200115,PECTOLINARIN}

> <pdid>
PD002229

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{6708644}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 85 94  0  0  1  0            999 V2000
   11.9504   -4.5392    0.0000 C   0  0
   12.0543   -6.0356    0.0000 C   0  0  2  0  0  0
   10.8104   -6.8738    0.0000 O   0  0
   10.9142   -8.3703    0.0000 C   0  0  1  0  0  0
    9.6679   -9.2064    0.0000 O   0  0
    8.3202   -8.5459    0.0000 C   0  0  1  0  0  0
    7.0733   -9.3798    0.0000 C   0  0  2  0  0  0
    7.1721  -10.8766    0.0000 O   0  0
    5.7277   -8.7170    0.0000 C   0  0  1  0  0  0
    4.4809   -9.5509    0.0000 O   0  0
    5.6289   -7.2202    0.0000 C   0  0  2  0  0  0
    4.2812   -6.5597    0.0000 O   0  0
    3.0349   -7.3958    0.0000 C   0  0
    1.6872   -6.7353    0.0000 C   0  0  1  0  0  0
    1.5885   -5.2385    0.0000 O   0  0
    0.2429   -4.5755    0.0000 C   0  0  1  0  0  0
    0.1471   -3.0778    0.0000 O   0  0
    1.3959   -2.2452    0.0000 C   0  0
    2.7403   -2.9104    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    2.7117   -1.2364    0.0000 C   0  0
    3.6011   -0.0285    0.0000 C   0  0
    2.7272    1.1906    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0  2  0  0  0
   -3.8971    3.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    4.5000    0.0000 C   0  0
   -3.8972    5.2500    0.0000 C   0  0
   -5.1962    6.0000    0.0000 C   0  0
   -6.4952    5.2500    0.0000 C   0  0  2  0  0  0
   -7.7935    6.0030    0.0000 O   0  0
   -7.7913    7.5038    0.0000 C   0  0  2  0  0  0
   -6.4897    8.2495    0.0000 O   0  0
   -6.4845    9.7495    0.0000 C   0  0
   -7.7810   10.5039    0.0000 C   0  0  2  0  0  0
   -7.7758   12.0039    0.0000 O   0  0
   -9.0826    9.7584    0.0000 C   0  0  2  0  0  0
  -10.3791   10.5129    0.0000 O   0  0
   -9.0878    8.2584    0.0000 C   0  0  1  0  0  0
  -10.3917    7.5152    0.0000 O   0  0
  -11.6877    8.2720    0.0000 C   0  0  2  0  0  0
  -11.6774    9.7720    0.0000 O   0  0
  -12.9712   10.5310    0.0000 C   0  0  1  0  0  0
  -12.9608   12.0310    0.0000 C   0  0
  -14.2754    9.7900    0.0000 C   0  0  2  0  0  0
  -15.5692   10.5490    0.0000 O   0  0
  -14.2858    8.2901    0.0000 C   0  0  1  0  0  0
  -15.5900    7.5491    0.0000 O   0  0
  -12.9920    7.5311    0.0000 C   0  0  1  0  0  0
  -13.0024    6.0311    0.0000 O   0  0
   -6.4952    3.7500    0.0000 C   0  0  1  0  0  0
   -6.4585    2.2504    0.0000 C   0  0
   -7.7587    4.5215    0.0000 C   0  0
   -9.0934    3.8369    0.0000 O   0  0
   -5.1962    3.0000    0.0000 C   0  0  2  0  0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -2.5981    0.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    0.0000    0.0000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.2014    2.6120    0.0000 C   0  0
    4.6711    2.9119    0.0000 C   0  0
    2.2071    3.7351    0.0000 C   0  0
   -1.0040   -5.4095    0.0000 C   0  0  2  0  0  0
   -2.3496   -4.7467    0.0000 O   0  0
   -0.9053   -6.9062    0.0000 C   0  0  1  0  0  0
   -2.1521   -7.7401    0.0000 O   0  0
    0.4403   -7.5691    0.0000 C   0  0  2  0  0  0
    0.5390   -9.0659    0.0000 O   0  0
    6.8758   -6.3863    0.0000 O   0  0
    8.2214   -7.0492    0.0000 C   0  0  2  0  0  0
    9.4672   -6.2123    0.0000 C   0  0
    9.3664   -4.7157    0.0000 O   0  0
   12.2622   -9.0284    0.0000 C   0  0  2  0  0  0
   12.3661  -10.5248    0.0000 O   0  0
   13.5061   -8.1902    0.0000 C   0  0  2  0  0  0
   14.8540   -8.8484    0.0000 O   0  0
   13.4022   -6.6938    0.0000 C   0  0  1  0  0  0
   14.6462   -5.8556    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  6
  6  5  1  1
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  1  6
 12 13  1  0
 14 13  1  6
 14 15  1  0
 15 16  1  0
 16 17  1  6
 17 18  1  0
 18 19  2  0
 20 18  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  0
 24 23  1  1
 24 20  1  0
 24 25  1  0
 25 26  1  6
 26 27  1  0
 28 27  1  1
 28 29  1  0
 29 30  1  1
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  1
 35 34  1  1
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  1
 38 40  1  0
 40 41  1  1
 40 42  1  0
 42 35  1  0
 42 43  1  6
 44 43  1  1
 44 45  1  0
 45 46  1  0
 46 47  1  6
 46 48  1  0
 48 49  1  1
 48 50  1  0
 50 51  1  6
 50 52  1  0
 52 44  1  0
 52 53  1  6
 33 54  1  0
 54 55  1  1
 54 56  1  0
 56 57  1  0
 54 58  1  0
 58 29  1  0
 58 59  1  1
 59 60  1  0
 60 61  1  0
 61 28  1  0
 61 62  1  1
 61 63  1  0
 63 25  1  0
 63 64  1  6
 63 65  1  0
 65 66  1  0
 66 20  1  0
 23 67  1  6
 67 68  1  0
 67 69  2  0
 16 70  1  0
 70 71  1  1
 70 72  1  0
 72 73  1  6
 72 74  1  0
 74 14  1  0
 74 75  1  1
 11 76  1  0
 76 77  1  0
 77  6  1  0
 77 78  1  6
 78 79  1  0
  4 80  1  0
 80 81  1  1
 80 82  1  0
 82 83  1  1
 82 84  1  0
 84  2  1  0
 84 85  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24831

> <plate>
PLATE 018

> <well>
C4

> <supplier_cmpd_name>
Anemoside B4

> <ctcr_id>
13838

> <supplier_cmpd_id>
T3910

> <smiles>
C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CC[C@H]([C@@H]4[C@H]4CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@
](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)C(C)=C)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Pulchinenoside C","Anemoside B4",129741-57-7,129741577,"Anemoside B",C59H96O26,CHEMBL450226,HY-N0205,HYN0205,8230AH,AKOS037514547,CS-5693,CS5693,T3910}

> <pdid>
PD065141

> <targets>
{IL-10}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{11636713}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 38 41  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0031    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8977   -3.7504    0.0000 C   0  0
   -5.1981   -3.0025    0.0000 C   0  0
   -5.2005   -1.5025    0.0000 C   0  0
   -6.4959   -3.7546    0.0000 C   0  0
   -6.4935   -5.2546    0.0000 C   0  0
   -7.7914   -6.0067    0.0000 C   0  0
   -9.0939   -5.2610    0.0000 C   0  0
  -10.3906   -6.0149    0.0000 C   0  0
   -9.0989   -3.7610    0.0000 C   0  0
   -7.7890   -7.5067    0.0000 C   0  0
   -9.0868   -8.2587    0.0000 O   0  0
   -6.4888   -8.2546    0.0000 C   0  0
   -6.4864   -9.7546    0.0000 O   0  0
   -5.1909   -7.5025    0.0000 C   0  0
   -3.8915   -8.2535    0.0000 C   0  0
   -3.8912   -9.7535    0.0000 O   0  0
   -5.1933   -6.0025    0.0000 C   0  0
   -3.8955   -5.2505    0.0000 C   0  0
   -2.5953   -5.9984    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19  4  1  0
 19 12  1  0
 15 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 25 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  2  0
 33 36  1  0
 36 24  1  0
 36 37  2  0
 37 20  1  0
 37 38  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24832

> <plate>
PLATE 018

> <well>
C5

> <supplier_cmpd_name>
Gossypol

> <ctcr_id>
3549

> <supplier_cmpd_id>
T6518

> <smiles>
CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)c3c(C)cc4c(C(C)C)c(O)c(O)c(C=O)c4c3O

> <pd_targets>
{TP53,SLC2A1,THRB,AKR1B1,KDM4E,HTT,CASP7,MAPT,CYP2C19,MAPK1,ALOX12,ESR1,ALD,BLM,POLB,MDH2,CYP2C9,LDHA,GUAB,BCL2L1,BCL2,MCL1,AMPC,USP2,BCL2L2,VCP,LDH,KIF11,PKM,RECQL,RORC,KMT2A,MEN1,HPGD,CASP1,HIF1A,TG
R,ALOX15,CYP3A4,CYP1A2,MDH1,HSD17B10,FFP,GAA,ALDH1A1,CYP2D6,LDHB,EIF4G1,LEF,ISPE,ESR2,GALK1,NPSR1,MPG,LMNA,NS1,GROES,GROL,HSPD1,HSPE1,FTL,TST,PYK,MTOR,SLCO1B1,SLCO1B3}

> <pathway_gtopdb>
{"Transcription factor",Transporter,Enzyme,"Epigenetic regulator","Unclassified protein","Other cytosolic protein","Ion channel","Membrane receptor","Other nuclear protein","Electrochemical transporte
r","Nuclear receptor",Oxidoreductase,Eraser,Protease,"Cytochrome P450",Kinase,"Other ion channel",Hydrolase,"Primary active transporter",Reader,Transferase,"Family A G protein-coupled receptor","SLC s
uperfamily of solute carriers","Nuclear hormone receptor subfamily 1","Lysine demethylase","Cysteine protease","Cytochrome P450 family 2","Protein Kinase","Nuclear hormone receptor subfamily 3","Misce
llaneous ion channel","Endoplasmic reticular retrotranslocon family",Bromodomain,"Cytochrome P450 family 3","Cytochrome P450 family 1","Metallo protease","Peptide receptor (family A GPCR)","SLC02 fami
ly of hexose and sugar alcohol transporters","Nuclear hormone receptor subfamily 1 group A","Jumonji domain-containing","Cysteine protease CD clan","Cysteine protease CA clan","Cytochrome P450 family 
2C","CMGC protein kinase group","Nuclear hormone receptor subfamily 3 group A","Bcl-2 family","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","Cytochrome P450 family 1A","Cy
tochrome P450 family 2D","Metallo protease MAE clan","Short peptide receptor (family A GPCR)","Atypical protein kinase group","SLC21/SLCO family of organic anion transporting polypeptides","Nuclear ho
rmone receptor subfamily 1 group A member 2","Cysteine protease C14 family","Cysteine protease C1A family","Cytochrome P450 2C19","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 
3 group A member 1","Cytochrome P450 2C9","Cysteine protease C19 family","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","Cytochrome P450 1A1","Cytochrome P450 2D6","Meta
llo protease M34 family","Nuclear hormone receptor subfamily 3 group A member 2","Neuropeptide receptor","Atypical protein kinase PIKK family","CMGC protein kinase ERK1","Atypical protein kinase FRAP 
subfamily"}

> <pathway_chembl>
{Transporters,Receptors,Enzymes,"Other protein targets","SLC superfamily of solute carriers","Nuclear hormone receptors","1.-.-.- Oxidoreductases","Chromatin modifying enzymes","Peptidases and protein
ases","Cytochrome P450","Kinases (EC 2.7.x.x)","Eicosanoid turnover","B-cell lymphoma 2 (Bcl-2) protein family",Kinesins,"2.7.1.40 Pyruvate kinases","3.2.1.- Glycosidases","G protein-coupled receptors
","SLC2 family of hexose and sugar alcohol transporters","1A. Thyroid hormone receptors","1.14.11.- Histone demethylases","CD: Cysteine (C) Peptidases","CYP2 family: drug metabolising subset","CMGC: C
ontaining CDK",MAPK,GSK3,"CLK families",Lipoxygenases,"Steroid hormone receptors","CA: Cysteine (C) Peptidases","1F. Retinoic acid-related orphans","Prostaglandin synthases","CYP3 family","CYP1 family
","Neuropeptide S receptor","2.1.1.43 Histone methyltransferases (HMTs)",Atypical,"SLCO family of organic anion transporting polypeptides","Class I transporters","C14: Caspase","Mitogen-activated prot
ein kinases (MAP kinases)","3A. Estrogen receptors","C19: Ubiquitin-specific protease","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","ERK subfamily","FRAP subfamily"}

> <pathway_reactome>
{"Cell Cycle",Disease,"Metabolism of proteins",Metabolism,"Gene expression (Transcription)","Programmed Cell Death","Neuronal System","Immune System","DNA Repair","Vesicle-mediated transport","Cellula
r responses to external stimuli","Signal Transduction","Cell Cycle Checkpoints","Disorders of transmembrane transporters","Post-translational protein modification","Metabolism of lipids","RNA Polymera
se II Transcription",Apoptosis,"Transmission across Chemical Synapses","Biological oxidations","Innate Immune System","DNA Double-Strand Break Repair","Base Excision Repair","Metabolism of carbohydrat
es","The citric acid (TCA) cycle and respiratory electron transport","Diseases of signal transduction by growth factor receptors and second messengers","Cytokine Signaling in Immune system","Infectiou
s disease","Membrane Trafficking","Cellular responses to stress","Metabolism of amino acids and derivatives","Diseases of metabolism",Translation,"Intracellular signaling by second messengers",Mitotic
,"G1/S DNA Damage Checkpoints","SLC transporter disorders",SUMOylation,"Metabolism of steroids","Generic Transcription Pathway","Intrinsic Pathway for Apoptosis","Neurotransmitter receptors and postsy
naptic signal transmission","Phase I - Functionalization of compounds","Toll-like Receptor Cascades","Biosynthesis of specialized proresolving mediators (SPMs)","Homology Directed Repair","Resolution 
of Abasic Sites (AP sites)","Glucose metabolism","Pyruvate metabolism and Citric Acid (TCA) cycle","FLT3 signaling in disease","Nucleotide-binding domain","leucine rich repeat containing receptor (NLR
) signaling pathways","Signaling by Interleukins","SARS-CoV Infections","Intra-Golgi and retrograde Golgi-to-ER traffic","Cellular response to hypoxia","Branched-chain amino acid catabolism","Diseases
 of carbohydrate metabolism","Eukaryotic Translation Initiation","Uptake and actions of bacterial toxins","PIP3 activates AKT signaling","Diseases of glycosylation","Leishmania infection","Base-Excisi
on Repair","AP Site Formation","M Phase","trans-Golgi Network Vesicle Budding","Sulfur amino acid metabolism","p53-Dependent G1/S DNA damage checkpoint","Defective SLC2A1 causes GLUT1 deficiency syndr
ome 1 (GLUT1DS1)","SUMO E3 ligases SUMOylate target proteins","Metabolism of steroid hormones","Transcriptional Regulation by MECP2","Apoptotic factor-mediated response","Activation of NMDA receptors 
and postsynaptic events","Cytochrome P450 - arranged by substrate type","Toll Like Receptor 5 (TLR5) Cascade","Biosynthesis of DPA-derived SPMs","Transcriptional regulation by RUNX1","HDR through Homo
logous Recombination (HRR) or Single Strand Annealing (SSA)","Resolution of AP sites via the multiple-nucleotide patch replacement pathway",Gluconeogenesis,"Pyruvate metabolism","Signaling by FLT3 ITD
 and TKD mutants",Inflammasomes,"Interleukin-4 and Interleukin-13 signaling","Transcriptional Regulation by TP53","SARS-CoV-1 Infection","Golgi-to-ER retrograde transport",Glycolysis,"Transcriptional 
regulation by RUNX3","Biosynthesis of DHA-derived SPMs","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Glycogen storage diseases","Ethanol oxidation","Cap-dependent Transl
ation Initiation","Uptake and function of anthrax toxins","Negative regulation of the PI3K/AKT network","Diseases associated with glycosylation precursor biosynthesis","Leishmania parasite growth and 
survival",Depurination,"Mitotic Metaphase and Anaphase","Golgi Associated Vesicle Biogenesis","Degradation of cysteine and homocysteine","Bile acid and bile salt metabolism","p53-Dependent G1 DNA Dama
ge Response","SUMOylation of intracellular receptors","Pregnenolone biosynthesis","Regulation of MECP2 expression and activity","Cytochrome c-mediated apoptotic response","Post NMDA receptor activatio
n events",Xenobiotics,"MyD88 cascade initiated on plasma membrane","Biosynthesis of DPAn-3 SPMs","RUNX1 regulates estrogen receptor mediated transcription","HDR through Homologous Recombination (HRR)"
,"PCNA-Dependent Long Patch Base Excision Repair","STAT5 activation downstream of FLT3 ITD mutants","The NLRP1 inflammasome","Regulation of TP53 Activity","Attachment and Entry","COPI-dependent Golgi-
to-ER retrograde traffic","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of D-series resolvins","TP53 Regulates Transcription of Cell Death Genes","Biosynthesis of maresins","Glyco
gen storage disease type II (GAA)","Activation of the mRNA upon binding of the cap-binding complex and eIFs","and subsequent binding to 43S",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Defective
 GALK1 can cause Galactosemia II (GALCT2)","Anti-inflammatory response favouring Leishmania parasite infection","Cleavage of the damaged purine","Mitotic Anaphase","RUNX1 regulates genes involved in m
egakaryocyte differentiation and platelet function","Sulfide oxidation to sulfate","Recycling of bile acids and salts","Stabilization of p53","Activation of caspases through apoptosome-mediated cleava
ge","Activation of AMPK downstream of NMDARs","CYP2E1 reactions","MAP kinase activation","Biosynthesis of DPAn-3-derived maresins","Homologous DNA Pairing and Strand Exchange","Regulation of TP53 Expr
ession and Degradation","TP53 Regulates Transcription of Caspase Activators and Caspases","Biosynthesis of DPAn-3-derived protectins and resolvins","Biosynthesis of maresin-like SPMs","Aromatic amines
 can be N-hydroxylated or N-dealkylated by CYP1A2","Translation initiation complex formation","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Autodegradat
ion of the E3 ubiquitin ligase COP1","MAPK targets/ Nuclear events mediated by MAP kinases","Presynaptic phase of homologous DNA pairing and strand exchange","Regulation of TP53 Degradation","Initiati
on of Nuclear Envelope (NE) Reformation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{BCL2}

> <broad_moa>
{"BCL inhibitor","MCL1 inhibitor"}

> <synonyms>
{gossypol,303-45-7,303457,(-)-Gossypol,()Gossypol,90141-22-3,90141223,Pogosin,(+)-Gossypol,(+)Gossypol,"Tash 1",(R)-Gossypol,(R)Gossypol,(R)-(-)-Gossypol,(R)()Gossypol,"AT 101",(+/-)-Gossypol,(+/)Goss
ypol,"BL 193",ssypol,20300-26-9,20300269,AT101,C30H30O8,NSC56817,"BRN 1917878",CHEMBL51483,"303-45-7 (free)","303457 (free)",2,2'-bi(8-Formyl-1,2'bi(8Formyl1,6,7-t,7t,T6518,14482,1504019,"NSC 56817",G
ossypol,GOSSYPOL}

> <pdid>
PD000766

> <targets>
{Bcl-2 Family}

> <classes>
{antiHIV,antispermatogenic,antineoplastic,Apoptosis}

> <pubchem_cids>
{3503}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    1.9598    0.0000    0.0000 C   0  0
    1.3858    1.3858    0.0000 C   0  0
    2.5767    2.3012    0.0000 C   0  0
    2.3809    3.7883    0.0000 C   0  0
    0.9951    4.3623    0.0000 C   0  0
   -0.1949    3.4492    0.0000 C   0  0
    0.0000    1.9598    0.0000 C   0  0
   -1.3858    1.3858    0.0000 C   0  0
   -1.9598    0.0000    0.0000 C   0  0
   -3.4492   -0.1949    0.0000 C   0  0
   -4.3623    0.9951    0.0000 C   0  0
   -3.7883    2.3809    0.0000 C   0  0
   -2.3012    2.5767    0.0000 C   0  0
   -5.8495    0.7993    0.0000 O   0  0
   -1.3858   -1.3858    0.0000 O   0  0
    0.0000   -1.9598    0.0000 C   0  0
    1.3858   -1.3858    0.0000 C   0  0
    2.7921   -0.9538    0.0000 C   0  0
    3.1810    0.4950    0.0000 O   0  0
    0.9454   -2.8197    0.0000 O   0  0
    0.7993    5.8495    0.0000 O   0  0
    3.5710    4.7015    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  2  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13  8  1  0
 11 14  1  0
  9 15  1  0
 15 16  1  0
 16 17  1  0
 17  1  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
  5 21  1  0
  4 22  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24833

> <plate>
PLATE 018

> <well>
C6

> <supplier_cmpd_name>
Protosappanin B

> <ctcr_id>
13101

> <supplier_cmpd_id>
T6S1780

> <smiles>
C1C2=CC(=C(C=C2C3=C(C=C(C=C3)O)OCC1(CO)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Protosappanin B",102036-29-3,102036293,"(-)-Protosappanin B","()Protosappanin B",Protosappanin-B,ProtosappaninB,FT-0689654,FT0689654,SCHEMBL164076,MFCD20527297,T6S1780}

> <pdid>
PD086953

> <targets>
{Others}

> <classes>
{Apoptosis}

> <pubchem_cids>
{13846689}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 40 43  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3092   -5.2494    0.0000 C   0  0
    2.6108   -5.9949    0.0000 C   0  0
    3.9073   -5.2404    0.0000 C   0  0
    3.9021   -3.7404    0.0000 C   0  0
    2.6004   -2.9949    0.0000 O   0  0
    5.1977   -2.9829    0.0000 C   0  0
    5.1903   -1.4829    0.0000 O   0  0
    5.2089   -5.9859    0.0000 O   0  0
    2.6160   -7.4949    0.0000 O   0  0
    0.0128   -6.0039    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3070    5.2502    0.0000 C   0  0
    2.6060    6.0003    0.0000 C   0  0
    2.6060    7.5003    0.0000 C   0  0
    1.3070    8.2503    0.0000 C   0  0
    0.0079    7.5003    0.0000 C   0  0
    0.0079    6.0003    0.0000 C   0  0
   -1.2933    8.2481    0.0000 O   0  0
   -2.5920    7.4959    0.0000 C   0  0
   -3.8937    8.2413    0.0000 C   0  0
   -5.1902    7.4869    0.0000 C   0  0
   -5.1850    5.9869    0.0000 C   0  0
   -3.8834    5.2413    0.0000 C   0  0
   -2.5869    5.9958    0.0000 O   0  0
   -3.8751    3.7405    0.0000 C   0  0
   -2.5725    2.9969    0.0000 O   0  0
   -6.4815    5.2324    0.0000 O   0  0
   -6.4918    8.2324    0.0000 O   0  0
   -3.8989    9.7413    0.0000 O   0  0
    3.9051    8.2503    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 12 14  1  0
 14 15  1  0
 11 16  1  0
 10 17  1  0
  9 18  1  0
  4 19  1  0
  3 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  3
 27 22  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 29  1  0
 33 35  1  0
 35 36  1  0
 32 37  1  0
 31 38  1  0
 30 39  1  0
 24 40  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24834

> <plate>
PLATE 018

> <well>
C7

> <supplier_cmpd_name>
Mulberroside A

> <ctcr_id>
12891

> <supplier_cmpd_id>
T6S1597

> <smiles>
C1=CC(=C(C=C1OC2C(C(C(C(O2)CO)O)O)O)O)C=CC3=CC(=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"cis-Mulberroside A","cisMulberroside A",166734-06-1,166734061,T6S1597,"Mulberroside A"}

> <pdid>
PD011951

> <targets>
{Others,Interleukin Related,TNF Receptor,Tyrosinase}

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

> <pubchem_cids>
{75183056}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -5.1937    3.0092    0.0000 O   0  0
   -3.8912    5.2578    0.0000 C   0  0
   -5.1876    6.0124    0.0000 C   0  0
   -5.1824    7.5124    0.0000 C   0  0
   -3.8808    8.2579    0.0000 C   0  0
   -3.8756    9.7579    0.0000 O   0  0
   -2.5844    7.5034    0.0000 C   0  0
   -2.5896    6.0034    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0031    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 11  1  0
  6 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21  3  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24835

> <plate>
PLATE 018

> <well>
C8

> <supplier_cmpd_name>
Loureirin A

> <ctcr_id>
12183

> <supplier_cmpd_id>
T5S0896

> <smiles>
COc1ccc(CCC(=O)c2ccc(O)cc2)c(OC)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Loureirin A",119425-89-7,119425897,"3-(2,4-dimethoxyphenyl)-1-(4-hydroxyphenyl)propan-1-one","3(2,4dimethoxyphenyl)1(4hydroxyphenyl)propan1one",CHEMBL253779,SCHEMBL7187176,HY-N1505,HYN1505,8165AH,LM
PK12120602,MFCD10566607,s3241,ZB1869,ZINC13341184,AKOS030573608,CS-7883,CS7883,FT-0715269,FT0715269,3-(2,3(2,4-dimethoxyphenyl)-1-(4-h,4dimethoxyphenyl)1(4h,T5S0896}

> <pdid>
PD099067

> <targets>
{PI3K}

> <classes>
{PI3K/Akt}

> <pubchem_cids>
{5319081}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 34 38  0  0  1  0            999 V2000
    3.8620    2.2727    0.0000 C   0  0
    2.5631    1.5224    0.0000 O   0  0
    2.5625    0.0216    0.0000 C   0  0
    3.8615   -0.7286    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2623   -2.2495    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0  2  0  0  0
   -5.1962    0.0000    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -7.7942   -1.5001    0.0000 C   0  0
   -7.7942   -3.0001    0.0000 C   0  0
   -9.0932   -3.7501    0.0000 C   0  0
   -9.0932   -5.2501    0.0000 C   0  0
  -10.3923   -6.0001    0.0000 O   0  0
   -7.7942   -6.0001    0.0000 C   0  0
   -7.7942   -7.5001    0.0000 O   0  0
   -6.4952   -5.2500    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0  1  0  0  0
   -5.1961   -4.5000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990   -2.2500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0
  -10.3923   -3.0001    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  6
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 21  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  3
 25 18  1  0
 25 26  1  0
 26 15  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 13  1  0
 30 31  1  1
 30 32  1  0
 32  9  1  0
 32 33  1  1
 33  5  1  0
 19 34  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24836

> <plate>
PLATE 018

> <well>
C9

> <supplier_cmpd_name>
Pristimerin

> <ctcr_id>
3220

> <supplier_cmpd_id>
T4S1050

> <smiles>
COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=C(O)C(=O)C=C5[C@]4(C)CC[C@@]3(C)[C@@H]2C1)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Pristimerin,1258-84-0,1258840,Celastrol-methylether,Celastrolmethylether,Pristimerine,GNF-PF-476,GNFPF476,UNII-28ZK7PR57S,UNII28ZK7PR57S,CHEBI:8416,"Celastrol methyl ester",28ZK7PR57S,MFCD01711331,C3
0H40O4,Spectrum_001558,Spectrum001558,Spectrum-001558,"Spectrum 001558",SpecPlus_000649,SpecPlus000649,SpecPlus-000649,"SpecPlus 000649",Spectrum2_000546,Spectrum2000546,Spectrum2-000546,"Spectrum2 00
0546",Spectrum3_001651,Spectrum3001651,Spectrum3-001651,"Spectrum3 001651",Spectrum4_001681,Spectrum4001681,Spectrum4-001681,"Spectrum4 001681",Spectru,T4S1050,1504181,PRISTIMERIN}

> <pdid>
PD021183

> <targets>
{}

> <classes>
{antineoplastic,antiinflammatory}

> <pubchem_cids>
{159516}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 45 48  0  0  1  0            999 V2000
    9.0882    1.6624    0.0000 O   0  0
    9.9701    2.8757    0.0000 C   0  0
    9.3618    4.2450    0.0000 C   0  0  1  0  0  0
    7.8942    4.5550    0.0000 O   0  0
    7.7907    6.0148    0.0000 C   0  0  1  0  0  0
    7.7890    7.5160    0.0000 C   0  0
    6.4896    8.2654    0.0000 O   0  0
    6.4920    5.2625    0.0000 O   0  0
    6.4932    3.7617    0.0000 C   0  0
    5.1945    3.0094    0.0000 C   0  0  1  0  0  0
    5.1962    1.5082    0.0000 O   0  0
    3.8977    0.7556    0.0000 C   0  0
    3.8994   -0.7453    0.0000 C   0  0  1  0  0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0031    3.0008    0.0000 C   0  0
    0.8698    3.4996    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
    4.0029   -2.2051    0.0000 O   0  0
    5.4705   -2.5151    0.0000 C   0  0  2  0  0  0
    6.0788   -3.8843    0.0000 C   0  0
    5.1969   -5.0977    0.0000 O   0  0
    6.2189   -1.2151    0.0000 C   0  0  1  0  0  0
    7.7105   -1.0564    0.0000 O   0  0
    5.2138   -0.1017    0.0000 C   0  0  2  0  0  0
    5.4032    0.8802    0.0000 O   0  0
    3.8801    2.3659    0.0000 O   0  0
    2.8750    3.4793    0.0000 C   0  0  2  0  0  0
    1.3855    3.3177    0.0000 C   0  0
    0.7791    1.9458    0.0000 O   0  0
    3.6234    4.7793    0.0000 C   0  0  1  0  0  0
    3.0115    6.1488    0.0000 O   0  0
    5.0910    4.4693    0.0000 C   0  0  2  0  0  0
    5.8449    5.1262    0.0000 O   0  0
    9.1051    6.6584    0.0000 C   0  0  1  0  0  0
    9.3892    8.1312    0.0000 O   0  0
   10.1102    5.5449    0.0000 C   0  0  2  0  0  0
   11.6018    5.7036    0.0000 O   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  6
  6  7  1  0
  5  8  1  0
  8  9  1  0
 10  9  1  1
 10 11  1  0
 11 12  1  0
 13 12  1  6
 13 14  1  0
 15 14  1  6
 15 16  1  0
 16 17  1  0
 17 18  1  1
 18 19  1  0
 17 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  1
 22 24  1  0
 24 15  1  0
 24 25  1  6
 13 26  1  0
 26 27  1  0
 27 28  1  1
 28 29  1  0
 27 30  1  0
 30 31  1  6
 30 32  1  0
 32 13  1  0
 32 33  1  1
 10 34  1  0
 34 35  1  0
 35 36  1  6
 36 37  1  0
 35 38  1  0
 38 39  1  1
 38 40  1  0
 40 10  1  0
 40 41  1  6
  5 42  1  0
 42 43  1  1
 42 44  1  0
 44  3  1  0
 44 45  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24837

> <plate>
PLATE 018

> <well>
C10

> <supplier_cmpd_name>
Nystose

> <ctcr_id>
13839

> <supplier_cmpd_id>
T4S1578

> <smiles>
OC[C@H]1O[C@@](CO)(OC[C@@]2(OC[C@@]3(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Nystose,13133-07-8,13133078,Nistose,UNII-U0MS6Z5RBK,UNIIU0MS6Z5RBK,"Nystose trihydrate","1,1-kestotetraose","1,1kestotetraose",U0MS6Z5RBK,C24H42O21,NYT,"Nystose, analytical standard",SCHEMBL1784416,D
TXSID20927164,HY-N1499,HYN1499,MFCD00191672,s9060,STL564353,ZINC85592174,AKOS027250832,AKOS03048864,T4S1578}

> <pdid>
PD009876

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{166775}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 19 22  0  0  0  0            999 V2000
   -0.7936    0.4400    0.0000 C   0  0
   -0.8000    1.4400    0.0000 C   0  0
   -2.1900    2.2400    0.0000 C   0  0
   -3.5500    1.4400    0.0000 C   0  0
   -3.5500   -0.1000    0.0000 C   0  0
   -2.1900   -0.8300    0.0000 C   0  0
   -0.8000   -0.1000    0.0000 C   0  0
   -2.1900    0.8300    0.0000 O   0  0
    0.5500   -0.8300    0.0000 C   0  0
    1.9100   -0.1000    0.0000 C   0  0
    1.9100    1.4400    0.0000 C   0  0
    0.5500    2.2400    0.0000 C   0  0
    3.3200    1.9100    0.0000 O   0  0
    4.2600    0.7600    0.0000 C   0  0
    3.3700   -0.5000    0.0000 C   0  0
    3.8762   -1.9120    0.0000 C   0  0
    0.2800   -2.3500    0.0000 O   0  0
   -1.7000   -2.3500    0.0000 C   0  0
   -2.5831   -3.5625    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  6  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12  2  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  3
 15 10  1  0
 15 16  1  0
  9 17  1  0
 17 18  1  0
 18  6  1  0
 18 19  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24838

> <plate>
PLATE 018

> <well>
C11

> <supplier_cmpd_name>
Linderane

> <ctcr_id>
12435

> <supplier_cmpd_id>
T6S1894

> <smiles>
CC1=CCCC23C(O2)C(C4=C(C1)OC=C4C)OC3=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Linderane,13476-25-0,13476250,DB-050339,DB050339,T6S1894}

> <pdid>
PD040038

> <targets>
{CYP2C9}

> <classes>
{Metabolism}

> <pubchem_cids>
{621329}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 41 45  0  0  0  0            999 V2000
   -3.9277   -9.7248    0.0000 C   0  0
   -3.9225   -8.2248    0.0000 C   0  0
   -5.2189   -7.4702    0.0000 C   0  0
   -5.2137   -5.9702    0.0000 C   0  0
   -3.9120   -5.2248    0.0000 C   0  0
   -2.6155   -5.9792    0.0000 C   0  0
   -2.6208   -7.4793    0.0000 O   0  0
   -1.3117   -5.2360    0.0000 O   0  0
   -0.0156   -5.9927    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2935   -3.7495    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -6.4971   -0.7525    0.0000 C   0  0
   -7.7950   -1.5046    0.0000 C   0  0
   -7.7926   -3.0046    0.0000 C   0  0
   -6.4923   -3.7525    0.0000 C   0  0
   -5.1945   -3.0005    0.0000 C   0  0
   -9.0904   -3.7567    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
    5.1932   -3.0130    0.0000 O   0  0
    5.1828   -6.0130    0.0000 O   0  0
    2.5796   -7.5040    0.0000 O   0  0
   -3.9068   -3.7248    0.0000 O   0  0
   -6.5101   -5.2157    0.0000 O   0  0
   -6.5205   -8.2157    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 20  1  0
 26 27  2  3
 27 17  1  0
 24 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  2  3
 33 28  1  0
 31 34  1  0
 19 35  1  0
 13 36  1  0
 12 37  1  0
 11 38  1  0
  5 39  1  0
  4 40  1  0
  3 41  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24839

> <plate>
PLATE 018

> <well>
D2

> <supplier_cmpd_name>
Narirutin

> <ctcr_id>
13172

> <supplier_cmpd_id>
T4S2164

> <smiles>
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)O)O)O)O)O)O

> <pd_targets>
{PTPN1}

> <pathway_gtopdb>
{Enzyme,Phosphatase,"Protein Phosphatase","Tyrosine protein phosphatase"}

> <pathway_chembl>
{Enzymes,Phosphatases,"Protein tyrosine phosphatases non-receptor type (PTPN)"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional Regulation by MECP2","MECP2 regulates neuronal receptors and channels"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Naringenin-7-O-rutinoside,Naringenin7Orutinoside,"Naringenin 7-rutinoside","Naringenin 7rutinoside",CHEMBL3185240,CCG-208408,CCG208408,NCGC00163600-01,NCGC0016360001,AK554011,DB-042637,DB042637,FT-06
30414,FT0630414,T4S2164,Narirutin}

> <pdid>
PD085508

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{85704}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 30 35  0  0  0  0            999 V2000
    3.8964    0.7545    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    5.1996   -1.4928    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -6.0000    0.0000 C   0  0
    1.2991   -5.2500    0.0000 C   0  0
    1.2991   -3.7500    0.0000 C   0  0
   -0.3114   -7.4665    0.0000 O   0  0
   -1.8032   -7.6233    0.0000 C   0  0
   -2.4133   -6.2530    0.0000 O   0  0
    1.2990   -2.2500    0.0000 C   0  0
   -3.7124    4.0029    0.0000 O   0  0
   -3.1023    5.3733    0.0000 C   0  0
   -1.6105    5.2165    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12  7  1  0
 12 13  1  0
 13 14  1  0
 14  5  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 13  1  0
 18 19  1  0
 16 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 15  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 20  1  0
 14 27  1  0
 10 28  1  0
 28 29  1  0
 29 30  1  0
 30  9  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24840

> <plate>
PLATE 018

> <well>
D3

> <supplier_cmpd_name>
Acetylcorynoline

> <ctcr_id>
12636

> <supplier_cmpd_id>
T5S2357

> <smiles>
CC(=O)OC1CC2=CC3=C(C=C2C4C1(C5=C(CN4C)C6=C(C=C5)OCO6)C)OCO3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{FT-0689398,FT0689398,T5S2357,Acetylcorynoline}

> <pdid>
PD087610

> <targets>
{Antifungal}

> <classes>
{Microbiology&virology}

> <pubchem_cids>
{13909033}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 25 30  0  0  0  0            999 V2000
    1.4540   -2.2420    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    2.7140   -1.2135    0.0000 C   0  0
    3.5957    0.0000    0.0000 C   0  0
    2.7140    1.2135    0.0000 O   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.0501   -1.2402    0.0000 C   0  0
   -0.4105    0.1166    0.0000 O   0  0
   -0.3001   -2.5393    0.0000 O   0  0
   -0.7500   -0.7205    0.0000 O   0  0
    0.7500   -0.7205    0.0000 C   0  0
    1.6053   -1.9527    0.0000 O   0  0
    5.0965    0.0000    0.0000 C   0  0
    6.0450   -1.1393    0.0000 C   0  0
    7.4309   -0.5656    0.0000 O   0  0
    7.3136    0.9298    0.0000 C   0  0
    5.8551    1.2803    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  2  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 12  1  0
  8 18  1  0
 18 19  1  0
 19  6  1  0
 19 20  2  0
  4 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 21  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24841

> <plate>
PLATE 018

> <well>
D4

> <supplier_cmpd_name>
Diosbulbin B

> <ctcr_id>
13150

> <supplier_cmpd_id>
T4S0790

> <smiles>
CC12CC(OC13CC(C4C2CC5CC4C(=O)O5)OC3=O)C6=COC=C6

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{LS-14714,LS14714,FT-0689339,FT0689339,"Diosbulbin B",20086-06-0,20086060,Diosbulbin-B,DiosbulbinB,"8b,12a:15,16-Diepoxy-19-nor-13(16),14-clerodadiene-17,6b:18,2a-diolide","8b,12a:15,16Diepoxy19nor13(
16),14clerodadiene17,6b:18,2adiolide",T4S0790}

> <pdid>
PD087549

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{15559043}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 26 29  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -5.1953   -1.5031    0.0000 O   0  0
   -5.1932   -3.0039    0.0000 C   0  0
   -6.4896   -3.7585    0.0000 C   0  0
   -6.4844   -5.2585    0.0000 C   0  0
   -5.1828   -6.0040    0.0000 C   0  0
   -3.8863   -5.2495    0.0000 C   0  0
   -3.8915   -3.7495    0.0000 C   0  0
   -5.1776   -7.5040    0.0000 C   0  0
   -6.4740   -8.2585    0.0000 C   0  0
   -7.7756   -7.5130    0.0000 C   0  0
   -9.0721   -8.2675    0.0000 O   0  0
   -7.7808   -6.0130    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13  6  1  0
 10 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 15  1  0
 18 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 17  1  0
  4 26  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24842

> <plate>
PLATE 018

> <well>
D5

> <supplier_cmpd_name>
Daphnoretin

> <ctcr_id>
13601

> <supplier_cmpd_id>
T4S1335

> <smiles>
COC1=C(C=C2C(=C1)C=C(C(=O)O2)OC3=CC4=C(C=C3)C=CC(=O)O4)O

> <pd_targets>
{POLB,DPP4,MAPT,CYP3A4,KDM4E,LEF,TDP1,ALDH1A1,HPGD}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Epigenetic regulator",Protease,"Cytochrome P450",Eraser,Hydrolase,Oxidoreductase,"Serine protease","Cytochrome P450 family 3","Lysine demethylase","Metallo protease"
,"Serine protease SC clan","Cytochrome P450 family 3A","Jumonji domain-containing","Metallo protease MAE clan","Serine protease S9B subfamily","Cytochrome P450 3A4","Metallo protease M34 family"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","Cytochrome P450","Chromatin modifying enzymes","Eicosanoid turnover","SC: Serine (S) Peptidases","CYP3 family","1.14.11.- Histone demethylases","Prostaglandin sy
nthases","S9: Prolyl oligopeptidase"}

> <pathway_reactome>
{"DNA Repair","Metabolism of proteins","Neuronal System",Metabolism,Disease,"Base Excision Repair","Peptide hormone metabolism","Transmission across Chemical Synapses","Metabolism of lipids","Infectio
us disease","DNA Double-Strand Break Repair","Biological oxidations","Resolution of Abasic Sites (AP sites)","Incretin synthesis",secretion,"and inactivation","Neurotransmitter receptors and postsynap
tic signal transmission","Biosynthesis of specialized proresolving mediators (SPMs)","Uptake and actions of bacterial toxins","Nonhomologous End-Joining (NHEJ)","Phase I - Functionalization of compoun
ds","Resolution of AP sites via the multiple-nucleotide patch replacement pathway",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)","Activation of NMDA receptors and postsynaptic events
","Biosynthesis of DHA-derived SPMs","Uptake and function of anthrax toxins","Ethanol oxidation","PCNA-Dependent Long Patch Base Excision Repair","Post NMDA receptor activation events","Biosynthesis o
f maresins","Biosynthesis of D-series resolvins","Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Daphnoretin,2034-69-7,2034697,Thymelol,Dephnoretin,"NSC 291852",Dephnoretin;Thymelol,NSC-291852,NSC291852,CHEBI:4324,UNII-1A7Q3KY3LH,UNII1A7Q3KY3LH,1A7Q3KY3LH,"COUMARIN, 7-HYDROXY-6-METHOXY-3,7'-OXYD
I-","COUMARIN, 7HYDROXY6METHOXY3,7'OXYDI",CHEMBL508494,7-hydroxy-6-methoxy-3-(2-oxochromen-7-yl)oxy-chromen-2-one,7hydroxy6methoxy3(2oxochromen7yl)oxychromen2one,7,T4S1335}

> <pdid>
PD087647

> <targets>
{Caspase-3}

> <classes>
{Proteases/Proteasome,Microbiology&virology}

> <pubchem_cids>
{5281406}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 37 41  0  0  0  0            999 V2000
    4.1840   -0.5252    0.0000 C   0  0
    3.8640   -1.4726    0.0000 C   0  0
    4.8555   -2.5993    0.0000 C   0  0
    6.3272   -2.3048    0.0000 C   0  0
    7.3187   -3.4315    0.0000 C   0  0
    8.6787   -3.8454    0.0000 C   0  0
    7.5505   -4.8340    0.0000 O   0  0
    9.1563   -2.4235    0.0000 C   0  0
    9.6994   -4.9445    0.0000 C   0  0
    6.8046   -0.8820    0.0000 O   0  0
    5.8118    0.2436    0.0000 C   0  0
    6.2890    1.6657    0.0000 O   0  0
    4.8317    0.0454    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8972    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 O   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.2851   -2.9666    0.0000 C   0  0
    1.7758   -3.1329    0.0000 C   0  0
   -0.8141   -2.0807    0.0000 C   0  0
   -1.2990   -1.7500    0.0000 C   0  0
   -5.1607    0.0004    0.0000 C   0  0
   -6.4772    2.2803    0.0000 C   0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  5  1  0
  6  8  1  0
  6  9  1  0
  4 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  2 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 19  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 18  1  0
 28 29  1  0
 29 15  1  0
 29 30  1  0
 30 31  1  0
 31 14  1  0
 29 32  1  0
 28 33  1  0
 24 34  1  0
 24 35  1  0
 19 36  1  0
 17 37  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24843

> <plate>
PLATE 018

> <well>
D6

> <supplier_cmpd_name>
Alisol B 23-acetate

> <ctcr_id>
12997

> <supplier_cmpd_id>
T6S2246

> <smiles>
CC(CC(C1C(O1)(C)C)OC(=O)C)C2=C3CC(C4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)O

> <pd_targets>
{NR1H4}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group H","Nuclear hormone receptor subfamily 1 group H member 4"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1H. Liver X receptor-like receptors"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of steroids","Bile acid and bile salt metabolism","Synthesis of bile acids and bile salts","Synthesis of bile acids and bile salts via 27-hydroxycholeste
rol"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"LISOL B 23ACETAT","Alisol B 23-acetate","Alisol B 23acetate","Alisol B acetate",26575-95-1,26575951,SCHEMBL22853923,19865-76-0,19865760,BCP14620,FT-0689402,FT0689402,FT-0697936,FT0697936,T6S2246}

> <pdid>
PD086972

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{14036809}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 27 31  0  0  0  0            999 V2000
   12.9142   -3.2437    0.0000 C   0  0
   11.6755   -4.0896    0.0000 O   0  0
   10.3224   -3.4403    0.0000 C   0  0
    9.0825   -4.2844    0.0000 C   0  0
    7.7315   -3.6327    0.0000 C   0  0
    7.6216   -2.1417    0.0000 C   0  0
    8.8603   -1.2926    0.0000 C   0  0
   10.2113   -1.9444    0.0000 C   0  0
    6.3228   -1.3897    0.0000 C   0  0
    4.9518   -1.9982    0.0000 C   0  0
    4.2018   -3.2949    0.0000 C   0  0
    2.7349   -2.9813    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.9494   -0.8823    0.0000 C   0  0
    4.7010    0.4158    0.0000 C   0  0
    6.1678    0.1022    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.4133    1.7530    0.0000 O   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -0.3115    2.9665    0.0000 O   0  0
    9.1905   -5.7813    0.0000 O   0  0
    7.9494   -6.6237    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 14 15  1  0
 15 16  1  0
 16  9  1  0
 13 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 17  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 19  1  0
  4 26  1  0
 26 27  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24844

> <plate>
PLATE 018

> <well>
D7

> <supplier_cmpd_name>
Fargesin

> <ctcr_id>
12044

> <supplier_cmpd_id>
T5S2178

> <smiles>
COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Fargesin,(+)-Fargesin,(+)Fargesin,31008-19-2,31008192,"Methylpiperitol;O-Methylpiperitol; Spinescin","Methylpiperitol;OMethylpiperitol; Spinescin",Methylpluviatilol,FT-0689386,FT0689386,FT-0775626,FT
0775626,T5S2178}

> <pdid>
PD087600

> <targets>
{"¦Â1-adrenergic receptor"}

> <classes>
{"GPCR/G Protein"}

> <pubchem_cids>
{5320622}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    1.2801   -8.2467    0.0000 C   0  0
    2.5814   -7.5006    0.0000 C   0  0
    2.5868   -5.9998    0.0000 C   0  0
    3.8888   -5.2533    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
    6.4924   -3.7566    0.0000 O   0  0
    3.8779   -8.2549    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10  5  1  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 11  1  0
 16 17  2  0
 15 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 14  1  0
 20 22  1  0
  6 23  1  0
  2 24  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24845

> <plate>
PLATE 018

> <well>
D8

> <supplier_cmpd_name>
Neobavaisoflavone

> <ctcr_id>
12010

> <supplier_cmpd_id>
T6S0139

> <smiles>
CC(=CCC1=C(C=CC(=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O)C

> <pd_targets>
{}

> <pathway_gtopdb>
{Enzyme}

> <pathway_chembl>
{"Other protein targets","Anti-infective targets","Viral protein targets","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{Disease,"Infectious disease","SARS-CoV Infections","SARS-CoV-1 Infection","SARS-CoV-1 Genome Replication and Transcription","Replication of the SARS-CoV-1 genome"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Q27135233,"7,4'-dihydroxy-3'-(3-methyl-buten-2-yl)isoflavone","7,4'dihydroxy3'(3methylbuten2yl)isoflavone",Neobavaisoflavone,41060-15-5,41060155,3'-Prenyldaidzein,3'Prenyldaidzein,CHEBI:66614,7-hydro
xy-3-(4-hydroxy-3-(3-methylbut-2-enyl)phenyl)chromen-4-one,7hydroxy3(4hydroxy3(3methylbut2enyl)phenyl)chromen4one,eobavaisoflavoe,7-hydroxy-3-(4-hydroxy-3-(3-methyl,7hydroxy3(4hydroxy3(3methyl,T6S0139
}

> <pdid>
PD044256

> <targets>
{"DNA polymerase"}

> <classes>
{"DNA Damage/DNA Repair",Immunology/Inflammation}

> <pubchem_cids>
{5320053}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
    6.4966    0.7465    0.0000 C   0  0
    6.4963   -0.7535    0.0000 O   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    6.4946   -3.7543    0.0000 O   0  0
    7.7938   -3.0046    0.0000 C   0  0
    3.8888   -5.2533    0.0000 O   0  0
    2.5875   -5.9994    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5950   -3.0008    0.0000 O   0  0
   -1.2949   -3.7490    0.0000 C   0  0
   -5.3228   -1.2136    0.0000 O   0  0
   -6.2045    0.0000    0.0000 C   0  0
   -5.3229    1.2135    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  8  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  1  0
  5 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 16  1  0
 21 22  1  0
 22 13  1  0
 22 23  2  0
 20 24  1  0
 24 25  1  0
 19 26  1  0
 26 27  1  0
 27 28  1  0
 28 18  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24846

> <plate>
PLATE 018

> <well>
D9

> <supplier_cmpd_name>
Irisflorentin

> <ctcr_id>
13253

> <supplier_cmpd_id>
T6S1665

> <smiles>
COC1=CC(=CC(=C1OC)OC)C2=COC3=CC4=C(C(=C3C2=O)OC)OCO4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Irisflorentin,41743-73-1,41743731,"9-methoxy-7-(3,4,5-trimethoxyphenyl)-(1,3)dioxolo(4,5-g)chromen-8-one","9methoxy7(3,4,5trimethoxyphenyl)(1,3)dioxolo(4,5g)chromen8one",CHEBI:81410,"5,3',4',5'-Tetra
methoxy-6,7-methylenedioxyisoflavone","5,3',4',5'Tetramethoxy6,7methylenedioxyisoflavone",CHEMBL487216,DTXSID60194575,HY-N0268,HYN0268,ZINC5999015,LMPK12050419,MFCD02183467,s9,T6S1665}

> <pdid>
PD086946

> <targets>
{Others,NO Synthase}

> <classes>
{Apoptosis,Immunology/Inflammation}

> <pubchem_cids>
{170569}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 31 33  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3092    5.2494    0.0000 C   0  0
    2.6108    5.9949    0.0000 C   0  0
    2.6160    7.4949    0.0000 O   0  0
    3.9072    5.2405    0.0000 C   0  0
    5.2111    5.9837    0.0000 C   0  0
    5.2189    7.4837    0.0000 O   0  0
    6.5072    5.2270    0.0000 C   0  0
    7.8110    5.9702    0.0000 C   0  0
    9.1071    5.2134    0.0000 C   0  0
   10.4114    5.9544    0.0000 C   0  0
   11.7052    5.1954    0.0000 C   0  0
   11.6948    3.6955    0.0000 C   0  0
   12.9887    2.9365    0.0000 O   0  0
   10.3906    2.9545    0.0000 C   0  0
    9.0968    3.7134    0.0000 C   0  0
    3.9020    3.7405    0.0000 C   0  0
    5.1985    2.9860    0.0000 O   0  0
    2.6004    2.9949    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 16  1  0
 11 23  1  0
 23 24  1  0
 23 25  2  0
 25  7  1  0
  5 26  1  0
 26 27  1  1
 26 28  1  0
 28 29  1  6
 28 30  1  0
 30  3  1  0
 30 31  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24847

> <plate>
PLATE 018

> <well>
D10

> <supplier_cmpd_name>
Trilobatin

> <ctcr_id>
12417

> <supplier_cmpd_id>
T2S0731

> <smiles>
OC[C@H]1O[C@@H](Oc2cc(O)c(C(=O)CCc3ccc(O)cc3)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Trilobatin,4192-90-9,4192909,p-Phloridzin,pPhloridzin,p-Phlorizin,pPhlorizin,UNII-23298I791N,UNII23298I791N,CHEMBL514177,23298I791N,phloretin-4'-O-glucoside,phloretin4'Oglucoside,phloretin-4'-beta-D-
glucoside,phloretin4'betaDglucoside,"phloretin 4'-glucoside","phloretin 4'glucoside",Phloretin-4-O-glucoside,Phloretin4Oglucoside,MEGxp0_002006,MEGxp0002006,MEGxp0-002006,"MEGxp0 002006",SCHEMBL114475
8,ACon1_000618,ACon1000618,ACon1-000618,"ACon1 000618",DTXSID101946,T2S0731}

> <pdid>
PD087950

> <targets>
{TNF-¦Á}

> <classes>
{Apoptosis}

> <pubchem_cids>
{6451798}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 32 35  0  0  0  0            999 V2000
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -5.1968    1.5003    0.0000 C   0  0
   -5.1993    3.0004    0.0000 C   0  0
   -6.4995    3.7483    0.0000 C   0  0
   -7.7974    2.9963    0.0000 C   0  0
   -7.7950    1.4963    0.0000 C   0  0
   -6.4948    0.7483    0.0000 O   0  0
   -9.0920    0.7411    0.0000 C   0  0
   -9.0875   -0.7589    0.0000 O   0  0
   -9.0976    3.7442    0.0000 O   0  0
   -6.5019    5.2483    0.0000 O   0  0
   -3.9015    3.7525    0.0000 O   0  0
   -2.5981    3.0000    0.0000 O   0  0
    6.4971   -0.7566    0.0000 O   0  0
    6.4924   -3.7566    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 11  1  0
 16 17  1  0
 17  7  1  0
 14 18  1  0
 13 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 23 25  1  0
 25 26  1  0
 22 27  1  0
 21 28  1  0
 20 29  1  0
 12 30  1  0
  4 31  1  0
  3 32  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24848

> <plate>
PLATE 018

> <well>
D11

> <supplier_cmpd_name>
Isoorientin

> <ctcr_id>
12411

> <supplier_cmpd_id>
T6S0722

> <smiles>
C1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O)C4C(C(C(C(O4)CO)O)O)O)O)O)O

> <pd_targets>
{APEX1,MAPT,TGR,KDM4E,POLB,KMT2A,MEN1,L3MBTL1,ALD,GAA,AKR1B1,FFP}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Epigenetic regulator",Eraser,Reader,Hydrolase,Oxidoreductase,Transferase,"Lysine demethylase",Bromodomain,"Methyl-lysine/arginine binding protein","Jumonji domain-co
ntaining","MBT domain"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.2.1.- Glycosidases","1.-.-.- Oxidoreductases","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{"DNA Repair","Neuronal System","Gene expression (Transcription)",Disease,Metabolism,"Base Excision Repair","Transmission across Chemical Synapses","RNA Polymerase II Transcription","Diseases of metab
olism","Metabolism of lipids","Resolution of Abasic Sites (AP sites)","Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway","Diseases of carbohydrate metabo
lism","Metabolism of steroids","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Activation of NMDA receptors and postsynaptic events","Transcriptional Regulation by TP53
","Glycogen storage diseases","Metabolism of steroid hormones","PCNA-Dependent Long Patch Base Excision Repair","Post NMDA receptor activation events","Regulation of TP53 Activity","Glycogen storage d
isease type II (GAA)","Pregnenolone biosynthesis","Activation of AMPK downstream of NMDARs","Regulation of TP53 Activity through Methylation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Luteolin-6-C-glucoside,Luteolin6Cglucoside,MLS000876959,SMR000440666,MEGxp0_000099,MEGxp0000099,MEGxp0-000099,"MEGxp0 000099",CHEMBL1302308,SCHEMBL14076164,ACon1_000742,ACon1000742,ACon1-000742,"ACon
1 000742",BDBM60724,cid_6426860,cid6426860,cid-6426860,"cid 6426860",CHEBI:139455,HMS2270L22,HMS3345G01,MCULE-3951184105,MCULE3951184105,NCGC00169402-01,NCGC0016940201,DB-050949,DB050949,FT-0603655,FT
0603655,SR-01000758969,SR01000758969,3',4',5,7-,7,T6S0722,Isoorientin}

> <pdid>
PD086908

> <targets>
{Antioxidant}

> <classes>
{oxidation-reduction}

> <pubchem_cids>
{6426860}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 31 36  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.2503   -0.4635    0.0000 C   0  0
   -3.6769    0.0000    0.0000 C   0  0
   -3.6769    1.5000    0.0000 C   0  0
   -2.2503    1.9635    0.0000 O   0  0
   -5.1013    1.9635    0.0000 C   0  0
   -5.9830    0.7500    0.0000 C   0  0
   -5.1013   -0.4635    0.0000 C   0  0
   -5.6966   -1.8378    0.0000 C   0  0
   -7.1878   -1.9998    0.0000 C   0  0
   -8.0737   -0.7894    0.0000 C   0  0
   -7.4684    0.5831    0.0000 C   0  0
   -8.3543    1.7936    0.0000 C   0  0
   -9.8456    1.6316    0.0000 C   0  0
  -10.4509    0.2591    0.0000 C   0  0
   -9.5650   -0.9513    0.0000 C   0  0
  -10.1703   -2.3238    0.0000 C   0  0
  -11.6616   -2.4857    0.0000 C   0  0
  -12.5475   -1.2753    0.0000 C   0  0
  -11.9421    0.0971    0.0000 C   0  0
  -14.0387   -1.4373    0.0000 O   0  0
   -9.2844   -3.5342    0.0000 O   0  0
   -8.6791   -2.1618    0.0000 C   0  0
   -4.0918   -1.5729    0.0000 C   0  0
   -1.8129   -1.8983    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 15  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 23 25  1  0
 21 26  1  0
 20 27  1  0
 12 28  1  0
  6 29  1  0
  5 30  1  0
 30 31  1  0
 31  2  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24849

> <plate>
PLATE 018

> <well>
E2

> <supplier_cmpd_name>
Ruscogenin

> <ctcr_id>
13272

> <supplier_cmpd_id>
T6S1256

> <smiles>
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CC(C6)O)O)C)C)C)OC1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{FT-0775876,FT0775876,T6S1256,Ruscogenin}

> <pdid>
PD085573

> <targets>
{Others}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{3842686}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -1.2991    2.2500    0.0000 C   0  0
    3.8963    3.7531    0.0000 C   0  0
    3.8941    5.2531    0.0000 C   0  0
    5.1966    3.0054    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  2  1  0
 11 12  2  0
  8 13  1  0
  5 14  1  0
 14 15  2  0
 14 16  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24850

> <plate>
PLATE 018

> <well>
E3

> <supplier_cmpd_name>
alpha-Cyperone

> <ctcr_id>
12937

> <supplier_cmpd_id>
T5S1981

> <smiles>
CC1=C2CC(CCC2(CCC1=O)C)C(=C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{LPHACYPERON,alfa-Cyperone,alfaCyperone,"(+)-4,11-Eudesmadien-3-one","(+)4,11Eudesmadien3one","7-ISOPROPENYL-1,4A-DIMETHYL-3,4,5,6,7,8-HEXAHYDRO-2-NAPHTHALENONE","7ISOPROPENYL1,4ADIMETHYL3,4,5,6,7,8HE
XAHYDRO2NAPHTHALENONE",(+)-alpha-Cyperone,(+)alphaCyperone,132983-05-2,132983052,NSC118866,"4,11-Eudesmadien-3-one","4,11Eudesmadien3one","(-) Epi-.alpha.-Cyperone","() Epi.alpha.Cyperone","epi-.alpha
.-Cyperone, (-)-","epi.alpha.Cyperone, ()",SCHEMBL,T5S1981,alpha-Cyperone}

> <pdid>
PD063899

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{273568}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 42 46  0  0  0  0            999 V2000
   -3.9277   -9.7248    0.0000 C   0  0
   -3.9225   -8.2248    0.0000 C   0  0
   -5.2189   -7.4702    0.0000 C   0  0
   -5.2137   -5.9702    0.0000 C   0  0
   -3.9120   -5.2248    0.0000 C   0  0
   -2.6155   -5.9792    0.0000 C   0  0
   -2.6208   -7.4793    0.0000 O   0  0
   -1.3117   -5.2360    0.0000 O   0  0
   -0.0156   -5.9927    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2935   -3.7495    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -5.1993   -3.0005    0.0000 C   0  0
   -6.4995   -3.7484    0.0000 C   0  0
   -7.7973   -2.9963    0.0000 C   0  0
   -7.7950   -1.4963    0.0000 C   0  0
   -6.4947   -0.7484    0.0000 C   0  0
   -9.0998   -3.7420    0.0000 O   0  0
  -10.3966   -2.9881    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
    5.1932   -3.0130    0.0000 O   0  0
    5.1828   -6.0130    0.0000 O   0  0
    2.5796   -7.5040    0.0000 O   0  0
   -3.9068   -3.7248    0.0000 O   0  0
   -6.5101   -5.2157    0.0000 O   0  0
   -6.5205   -8.2157    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 17  1  0
 21 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 20  1  0
 26 27  2  0
 24 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  2  3
 33 28  1  0
 31 34  1  0
 34 35  1  0
 19 36  1  0
 13 37  1  0
 12 38  1  0
 11 39  1  0
  5 40  1  0
  4 41  1  0
  3 42  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24851

> <plate>
PLATE 018

> <well>
E4

> <supplier_cmpd_name>
Linarin

> <ctcr_id>
12419

> <supplier_cmpd_id>
T6S0653

> <smiles>
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)O)O)O)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Buddleoside;Linarine,GNF-Pf-2160,GNFPf2160,"Diosmin Impurity E (Linarin)",CHEMBL601333,SCHEMBL7169195,AKOS000507432,AKOS021983167,MCULE-5377224613,MCULE5377224613,LS-15240,LS15240,DB-050312,DB050312,
FT-0686654,FT0686654,ST50231484,T6S0653,Linarin}

> <pdid>
PD087864

> <targets>
{"TNF-¦Á inhibitor"}

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

> <pubchem_cids>
{5480901}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    6.4870   -5.2597    0.0000 C   0  0
    6.4915   -3.7597    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -5.1953    1.5031    0.0000 O   0  0
   -5.1932    3.0039    0.0000 C   0  0
   -6.4896    3.7585    0.0000 C   0  0
   -6.4844    5.2585    0.0000 C   0  0
   -5.1828    6.0040    0.0000 C   0  0
   -3.8864    5.2495    0.0000 C   0  0
   -3.8916    3.7495    0.0000 O   0  0
   -2.5825    5.9927    0.0000 C   0  0
   -1.2871    5.2364    0.0000 O   0  0
   -5.1776    7.5040    0.0000 O   0  0
   -7.7809    6.0129    0.0000 O   0  0
   -7.7913    3.0130    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  6  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14  9  1  0
 14 15  2  0
 13 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 12  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 25 27  1  0
 27 28  1  0
 24 29  1  0
 23 30  1  0
 22 31  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24852

> <plate>
PLATE 018

> <well>
E5

> <supplier_cmpd_name>
Ononin

> <ctcr_id>
12121

> <supplier_cmpd_id>
T6S0270

> <smiles>
COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O

> <pd_targets>
{IL2,RAB9A,NPC1}

> <pathway_gtopdb>
{"Secreted protein",Enzyme,Transporter,Hydrolase}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC65 NPC-type cholesterol transporters"}

> <pathway_reactome>
{"Gene expression (Transcription)","Signal Transduction","Transport of small molecules","RNA Polymerase II Transcription","Signaling by Rho GTPases","Plasma lipoprotein assembly",remodeling,"and clear
ance","Generic Transcription Pathway","Rho GTPase cycle","Plasma lipoprotein clearance","Transcriptional regulation by RUNX1","RHOBTB GTPase Cycle","LDL clearance","RUNX1 and FOXP3 control the develop
ment of regulatory T lymphocytes (Tregs)","RHOBTB3 ATPase cycle"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Ononin,486-62-4,486624,Ononoside,"3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl hexopyranoside","3(4methoxyphenyl)4oxo4Hchromen7yl hexopyranoside",formononetin-7-O-glucoside,formononetin7Oglucoside,"Form
ononetin 7-O-beta-D-glucopyranoside","Formononetin 7ObetaDglucopyranoside",Formononetin-7-glucoside,Formononetin7glucoside,Ononin?,Oprea1_111850,Oprea1111850,Oprea1-111850,"Oprea1 111850",Oprea1_69737
3,Oprea1697373,Oprea1-697373,"Oprea1 697373",MLS001194859,SCHEMBL13169519,HMS2,T6S0270}

> <pdid>
PD052373

> <targets>
{antibacterial}

> <classes>
{Microbiology&Virology}

> <pubchem_cids>
{3733033}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3070   -5.2502    0.0000 C   0  0
    0.0093   -6.0025    0.0000 O   0  0
    2.6078   -5.9988    0.0000 C   0  0
    2.6131   -7.4988    0.0000 C   0  0
    3.9147   -8.2443    0.0000 C   0  0
    5.2112   -7.4898    0.0000 C   0  0
    5.2060   -5.9898    0.0000 C   0  0
    3.9044   -5.2443    0.0000 C   0  0
    6.5128   -8.2353    0.0000 O   0  0
    1.3167   -8.2533    0.0000 O   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -2.6005    2.9949    0.0000 O   0  0
   -5.1977    2.9828    0.0000 C   0  0
   -5.1903    1.4829    0.0000 O   0  0
   -5.2089    5.9859    0.0000 O   0  0
   -2.6160    7.4949    0.0000 O   0  0
   -0.0128    6.0039    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 11  1  0
 14 17  1  0
 12 18  1  0
  3 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 24 26  1  0
 26 27  1  0
 23 28  1  0
 22 29  1  0
 21 30  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24853

> <plate>
PLATE 018

> <well>
E6

> <supplier_cmpd_name>
Isoliquiritin

> <ctcr_id>
13003

> <supplier_cmpd_id>
T5S0331

> <smiles>
C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O

> <pd_targets>
{DPP4,AKR1B1}

> <pathway_gtopdb>
{Enzyme,Protease,Oxidoreductase,"Serine protease","Serine protease SC clan","Serine protease S9B subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","1.-.-.- Oxidoreductases","SC: Serine (S) Peptidases","S9: Prolyl oligopeptidase"}

> <pathway_reactome>
{"Metabolism of proteins",Metabolism,"Peptide hormone metabolism","Metabolism of lipids","Incretin synthesis",secretion,"and inactivation","Metabolism of steroids",Synthesis,"and inactivation of Gluca
gon-like Peptide-1 (GLP-1)","Metabolism of steroid hormones","Pregnenolone biosynthesis"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Neoisoliquiritigenin,7014-39-3,7014393,FT-0775806,FT0775806,T5S0331,Isoliquiritin}

> <pdid>
PD087683

> <targets>
{p53}

> <classes>
{Apoptosis}

> <pubchem_cids>
{72728334}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    3.8971    0.7500    0.0000 C   0  0
    5.1962    1.5000    0.0000 C   0  0
    5.1961    3.0000    0.0000 C   0  0
    3.8971    3.7500    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8994   -0.7523    0.0000 O   0  0
   -5.1973   -1.5041    0.0000 C   0  0
   -3.8963   -3.7531    0.0000 O   0  0
   -3.8941   -5.2531    0.0000 C   0  0
    6.4943    3.7532    0.0000 O   0  0
    6.4922    5.2532    0.0000 C   0  0
    6.4944    0.7470    0.0000 O   0  0
    6.4923   -0.7530    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  3  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15  2  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 14  1  0
 19 20  1  0
 20 21  1  0
 18 22  1  0
 22 23  1  0
  7 24  1  0
 24 25  1  0
  6 26  1  0
 26 27  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24854

> <plate>
PLATE 018

> <well>
E7

> <supplier_cmpd_name>
Corydaline

> <ctcr_id>
12358

> <supplier_cmpd_id>
T5S2360

> <smiles>
CC1C2C3=CC(=C(C=C3CCN2CC4=C1C=CC(=C4OC)OC)OC)OC

> <pd_targets>
{CYP51}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Corydalin,d-Corydaline,dCorydaline,"Corydaline, (+)-","Corydaline, (+)",(+)-Corydaline;Corydalin,(+)Corydaline;Corydalin,NSC406036,NSC-298182,NSC298182,6018-35-5,6018355,"NSC 406036","Corydaline (+)"
,"(+)- Corydaline","(+) Corydaline","Berbine, 2,3,9,10-tetramethoxy-13-methyl-","Berbine, 2,3,9,10tetramethoxy13methyl",SCHEMBL20759649,DTXSID40975602,AKOS024429505,T5S2360,Corydaline}

> <pdid>
PD063730

> <targets>
{CYP2C,CYP2C9}

> <classes>
{Metabolism}

> <pubchem_cids>
{326549}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    2.5793    0.0316    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1594    0.0004    0.0000 C   0  0
   -6.4596    2.2715    0.0000 C   0  0
   -6.4603    3.7715    0.0000 O   0  0
   -3.8971    5.2500    0.0000 O   0  0
   -1.2990    2.2500    0.0000 C   0  0
    1.2626   -2.2300    0.0000 C   0  0
   -0.0368   -2.9810    0.0000 C   0  0
   -0.0372   -4.4810    0.0000 O   0  0
    2.5617   -2.9798    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  2  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  5  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 13 19  1  0
 11 20  1  0
  2 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24855

> <plate>
PLATE 018

> <well>
E8

> <supplier_cmpd_name>
Kirenol

> <ctcr_id>
12647

> <supplier_cmpd_id>
T4S1943

> <smiles>
CC1(CCC2C(=C1)CCC3C2(CC(CC3(C)CO)O)C)C(CO)O

> <pd_targets>
{F10}

> <pathway_gtopdb>
{Enzyme,Protease,"Serine protease","Serine protease PA clan","Serine protease S1A subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","PA: Serine (S) Peptidases","S1: Chymotrypsin"}

> <pathway_reactome>
{Disease,"Diseases of hemostasis","Defects of contact activation system (CAS) and kallikrein/kinin system (KKS)","Defective factor IX causes hemophilia B","Defective F9 variant does not activate FX"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Hallol,SCHEMBL19051008,56816-57-0,56816570,FT-0688331,FT0688331,T4S1943,Kirenol}

> <pdid>
PD087665

> <targets>
{Wnt/¦Â-catenin}

> <classes>
{"Stem Cells"}

> <pubchem_cids>
{45934421}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 12 11  0  0  1  0            999 V2000
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0  1  0  0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  0
    2.6000   -1.5000    0.0000 N   0  0
    5.2000    0.0000    0.0000 N   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 O   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0992    0.7496    0.0000 O   0  0
    7.7999   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  6
  1  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24856

> <plate>
PLATE 018

> <well>
E9

> <supplier_cmpd_name>
dencichine

> <ctcr_id>
13372

> <supplier_cmpd_id>
TL0001

> <smiles>
C([C@@H](C(=O)O)N)NC(=O)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"L-Alanine, 3-((carboxycarbonyl)amino)- (9CI)","LAlanine, 3((carboxycarbonyl)amino) (9CI)",Dencichin,Dencichine,L-Dencichin,LDencichin,"(S)-2-Amino-3-(carboxyformamido)propanoic acid","(S)2Amino3(car
boxyformamido)propanoic acid",5302-45-4,5302454,beta-N-oxalylamino-L-alanine,betaNoxalylaminoLalanine,UNII-O8VT5BZ48B,UNIIO8VT5BZ48B,beta-ODAP,betaODAP,"3-N-Oxalyl-L-2,3-diaminopropanoic acid","3NOxal
ylL2,3diaminopropanoic acid",3-((carbo,3((carbo,TL0001,dencichine}

> <pdid>
PD098682

> <targets>
{Others,HIF/HIF Prolyl-Hydroxylase}

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

> <pubchem_cids>
{440259}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 26 30  0  0  0  0            999 V2000
    7.3465   -1.1444    0.0000 C   0  0
    6.0500   -0.3900    0.0000 C   0  0
    6.0500   -1.9300    0.0000 C   0  0
    4.6800   -2.7100    0.0000 C   0  0
    3.3100   -1.9300    0.0000 C   0  0
    1.9300   -2.7100    0.0000 C   0  0
    1.9277   -4.2100    0.0000 O   0  0
    0.5600   -1.9300    0.0000 O   0  0
    0.5600   -0.3900    0.0000 C   0  0
    1.9300    0.3800    0.0000 C   0  0
    3.3100   -0.3900    0.0000 C   0  0
    4.6800    0.3800    0.0000 C   0  0
    4.6600    2.0000    0.0000 C   0  0
    6.0200    2.8000    0.0000 C   0  0
    7.4100    2.0000    0.0000 C   0  0
    7.4400    0.4000    0.0000 C   0  0
    6.3000    0.2100    0.0000 C   0  0
    6.1281   -1.2801    0.0000 O   0  0
    5.2200    0.6600    0.0000 O   0  0
    8.2008   -0.2490    0.0000 O   0  0
    3.3077    1.1100    0.0000 C   0  0
   -0.7353    0.3679    0.0000 C   0  0
   -2.0936   -0.2372    0.0000 C   0  0
   -3.0842    0.8892    0.0000 O   0  0
   -2.3191    2.1793    0.0000 C   0  0
   -0.8556    1.8503    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  5  1  0
 11 12  1  0
 12  2  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16  2  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 13  1  0
 16 20  1  0
 11 21  1  0
  9 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 22  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24857

> <plate>
PLATE 018

> <well>
E10

> <supplier_cmpd_name>
Columbin

> <ctcr_id>
12825

> <supplier_cmpd_id>
T4S0590

> <smiles>
CC12CCC3C(=O)OC(CC3(C1C4C=CC2(C(=O)O4)O)C)C5=COC=C5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Columbin,ISOCOLUMBIN,471-54-5,471545,546-97-4,546974,BCP33582,NSC16037,NSC-16037,"C.A.S. 471,545",FT-0775727,FT0775727,FT-0777643,FT0777643,T4S0590}

> <pdid>
PD063751

> <targets>
{PLA2,COX,Parasite}

> <classes>
{Metabolism,Anti-infection,Immunology/Inflammation}

> <pubchem_cids>
{226036}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 31 36  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.5076   -2.9665    0.0000 C   0  0
   -6.9994   -3.1233    0.0000 C   0  0
   -7.6095   -1.7530    0.0000 C   0  0
   -9.1001   -1.5957    0.0000 C   0  0
   -9.9818   -2.8093    0.0000 C   0  0
  -11.4736   -2.6525    0.0000 O   0  0
   -9.3717   -4.1796    0.0000 C   0  0
   -7.8799   -4.3363    0.0000 C   0  0
   -7.2697   -5.7066    0.0000 C   0  0
   -8.1514   -6.9202    0.0000 C   0  0
   -9.6432   -6.7634    0.0000 C   0  0
  -10.2533   -5.3931    0.0000 C   0  0
  -10.5248   -7.9770    0.0000 O   0  0
   -6.3881   -4.4928    0.0000 C   0  0
   -1.2817    2.2191    0.0000 C   0  0
   -3.9144    2.2193    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 12 13  1  0
 13 14  1  0
 14  5  1  0
 14 15  1  0
 15  2  1  0
 11 16  1  0
 16 17  1  0
 17 18  1  0
 18 10  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 17  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 26 28  1  0
 23 29  1  0
  6 30  1  0
  6 31  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24858

> <plate>
PLATE 018

> <well>
E11

> <supplier_cmpd_name>
Sipeimine

> <ctcr_id>
13032

> <supplier_cmpd_id>
T6S0109

> <smiles>
CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(=O)C6C5(CCC(C6)O)C)(C)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"3,20-Dihydroxycevan-6-one","3,20Dihydroxycevan6one",Kashmirine,18059-10-4,18059104,"Cevan-6-one, 3,20-dihydroxy-, (3beta,5alpha)-","Cevan6one, 3,20dihydroxy, (3beta,5alpha)","3,20-Dihydroxycevan-6-o
ne #","3,20Dihydroxycevan6one #",BBL033917,NSC282170,STL372912,AKOS025247998,NSC-282170,LS-15209,LS15209,DB-044399,DB044399,DB-053997,DB053997,T6S0105,T6S0109,Peiminine,Sipeimine}

> <pdid>
PD012037

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5221}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  9  9  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9  3  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24859

> <plate>
PLATE 018

> <well>
F2

> <supplier_cmpd_name>
3-Hydroxybenzyl alcohol

> <ctcr_id>
13840

> <supplier_cmpd_id>
T4760

> <smiles>
OCC1=CC=CC(O)=C1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"HYDROXYBENZYL ALCOHO","3-hydroxybenzyl alcohol","3hydroxybenzyl alcohol",620-24-6,620246,3-(Hydroxymethyl)phenol,3(Hydroxymethyl)phenol,"Benzenemethanol, 3-hydroxy-","Benzenemethanol, 3hydroxy",3-Hy
droxybenzenemethanol,3Hydroxybenzenemethanol,3-methylolphenol,3methylolphenol,"m-Hydroxybenzyl alcohol","mHydroxybenzyl alcohol","KSD 2405","Benzyl alcohol, m-hydroxy-","Benzyl alcohol, mhydroxy",MFCD
00004643,3-Hydroxymethyl-phe,3Hydroxymethylphe,T4760,"3-Hydroxybenzyl alcohol"}

> <pdid>
PD054518

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{102}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
   -0.9501   -0.0100    0.0000 C   0  0
   -0.9600    1.4900    0.0000 C   0  0
   -2.3100    2.2700    0.0000 C   0  0
   -3.6200    1.4900    0.0000 C   0  0
   -3.6200    0.0000    0.0000 C   0  0
   -2.1900   -0.8400    0.0000 C   0  0
   -0.9600    0.0000    0.0000 C   0  0
    0.2600   -0.8400    0.0000 C   0  0
    1.6500    0.0000    0.0000 C   0  0
    1.6500    1.4900    0.0000 C   0  0
    0.3500    2.2700    0.0000 C   0  0
    3.1500    1.9600    0.0000 O   0  0
    4.0400    0.7400    0.0000 C   0  0
    3.1500   -0.5200    0.0000 C   0  0
    3.6091   -1.9480    0.0000 C   0  0
   -0.2000   -2.2900    0.0000 O   0  0
   -1.7300   -2.2900    0.0000 C   0  0
   -2.6159   -3.5004    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11  2  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  3
 14  9  1  0
 14 15  1  0
  8 16  1  0
 16 17  1  0
 17  6  1  0
 17 18  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24860

> <plate>
PLATE 018

> <well>
F3

> <supplier_cmpd_name>
Linderalactone

> <ctcr_id>
12938

> <supplier_cmpd_id>
T5S1897

> <smiles>
CC1=CCCC2=CC(C3=C(C1)OC=C3C)OC2=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{728-61-0,728610,T5S1897,Linderalactone}

> <pdid>
PD087590

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{618457}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 33 36  0  0  1  0            999 V2000
   -1.2889   -3.7395    0.0000 O   0  0
   -1.2939   -5.2395    0.0000 C   0  0
    0.0030   -5.9950    0.0000 C   0  0  1  0  0  0
    1.3034   -5.2474    0.0000 O   0  0
    2.6011   -5.9998    0.0000 C   0  0  1  0  0  0
    3.9008   -5.2492    0.0000 O   0  0
    3.9014   -3.7484    0.0000 C   0  0
    2.6012   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.8967   -0.7484    0.0000 C   0  0
    5.1969   -1.4963    0.0000 C   0  0
    6.4947   -0.7442    0.0000 O   0  0
    5.1993   -2.9963    0.0000 C   0  0
    6.4995   -3.7442    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
    2.5982   -7.4999    0.0000 C   0  0  2  0  0  0
    3.8959   -8.2523    0.0000 O   0  0
    1.2978   -8.2474    0.0000 C   0  0  1  0  0  0
    1.2950   -9.7474    0.0000 O   0  0
    0.0002   -7.4950    0.0000 C   0  0  2  0  0  0
   -1.3003   -8.2426    0.0000 O   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13  7  1  0
 13 14  1  0
 15  9  1  1
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 19  1  0
 26 27  1  0
 27 15  1  0
  5 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  1  1
 30 32  1  0
 32  3  1  0
 32 33  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24861

> <plate>
PLATE 018

> <well>
F4

> <supplier_cmpd_name>
Plantagoside

> <ctcr_id>
12981

> <supplier_cmpd_id>
TJS0851

> <smiles>
OC[C@H]1O[C@@H](Oc2cc(cc(O)c2O)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2)[C@H](O)[C@@H](O)[C@@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Plantagoside,78708-33-5,78708335,UNII-FR4TR9587N,UNIIFR4TR9587N,FR4TR9587N,"2'-O-beta-Glucopyranosyl-5,7,4',5'-tetrahydroxyflavanone","2'ObetaGlucopyranosyl5,7,4',5'tetrahydroxyflavanone",CHEBI:81163
,DTXSID20229256,HY-N1470,HYN1470,ZINC3934761,s3254,CS-0016963,CS0016963,C17531,"5,7,4',5'-tetrahydroxyflavanone-3'-O-glucoside","5,7,4',5'tetrahydroxyflavanone3'Oglucoside",Q-100956,Q100956,Q2,TJS0851
}

> <pdid>
PD124220

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{174157}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 31 33  0  0  0  0            999 V2000
    7.7996   -1.4883    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -6.0000    0.0000 C   0  0
    1.2991   -5.2500    0.0000 C   0  0
    2.5981   -6.0000    0.0000 O   0  0
    1.2991   -3.7500    0.0000 O   0  0
    1.3164    2.2191    0.0000 C   0  0
   -1.3163    2.2193    0.0000 C   0  0
    2.6003    1.4978    0.0000 O   0  0
    2.6044    2.9986    0.0000 C   0  0
    1.3071    3.7517    0.0000 O   0  0
    3.9056    3.7463    0.0000 C   0  0
    3.9097    5.2471    0.0000 C   0  0
    5.2102    5.9945    0.0000 C   0  0
    5.2029    2.9933    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13  8  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 12  1  0
 15 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 14  1  0
 10 23  1  0
 10 24  1  0
  9 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  3
 29 30  1  0
 28 31  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24862

> <plate>
PLATE 018

> <well>
F5

> <supplier_cmpd_name>
Praeruptorin B

> <ctcr_id>
13023

> <supplier_cmpd_id>
T6S1423

> <smiles>
CC=C(C)C(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C(=CC)C

> <pd_targets>
{HSD17B10,TP53,CYP3A4,ALDH1A1,KDM4E,RORC,ABCB1}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Epigenetic regulator",Oxidoreductase,"Cytochrome P450",Eraser,"Nuclear receptor","Cytochrome P450 family 3","Lysine demethylase","Nuclear hormone receptor subfamily 1",
"Cytochrome P450 family 3A","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group F member 3",Transporter,"Primar
y active transporter","ATP-binding cassette","ABCB subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Chromatin modifying enzymes","Nuclear hormone receptors","CYP3 family","1.14.11.- Histone demethylases","1F. Retinoic acid-related orphans",Transporters,"ATP-bind
ing cassette transporter family","ABCB subfamily"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Gene expression (Transcription)","Metabolism of amino acids and derivatives","Cell Cycle Checkpoints","Metabolism of lipids","Biological oxidations","RNA Polymerase II Transc
ription","Branched-chain amino acid catabolism","G1/S DNA Damage Checkpoints","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Generic Transcript
ion Pathway","p53-Dependent G1/S DNA damage checkpoint","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Transcriptional regulation by RUNX3","p53-Dependent G1 DNA Damage Response","Biosynthesi
s of maresins","RUNX3 Regulates Immune Response and Cell Migration","Stabilization of p53","Biosynthesis of maresin-like SPMs","Autodegradation of the E3 ubiquitin ligase COP1","Abacavir transport and
 metabolism","Abacavir transmembrane transport"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Praeruptorin B","Praeruptorin D","(-)-Praeruptorin B","()Praeruptorin B",73069-28-0,73069280,4970-26-7,4970267,81740-07-0,81740070,FT-0699023,FT0699023,FT-0776160,FT0776160,T6S1423}

> <pdid>
PD086932

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{163334}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 24 28  0  0  0  0            999 V2000
   -2.1073    2.3361    0.0000 C   0  0
   -2.1409    0.8365    0.0000 C   0  0
   -0.8605    0.0582    0.0000 C   0  0
    0.4910    0.7090    0.0000 N   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.2319    0.0231    0.0000 C   0  0
    0.2966    1.1959    0.0000 O   0  0
    1.5233    1.9761    0.0000 C   0  0
    2.6553    0.9934    0.0000 C   0  0
    4.0729    1.4836    0.0000 C   0  0
    4.3573    2.9564    0.0000 C   0  0
    3.2239    3.9390    0.0000 C   0  0
    1.8077    3.4489    0.0000 C   0  0
    0.4949    4.1745    0.0000 N   0  0
   -0.6009    3.1501    0.0000 C   0  0
   -2.0681    3.4622    0.0000 O   0  0
    0.3073    5.6610    0.0000 O   0  0
   -1.0750    6.2433    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  3  1  0
 10 11  1  0
 11  5  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
  7 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 14  1  0
 19 20  1  0
 20 21  1  0
 21  7  1  0
 21 22  2  0
 20 23  1  0
 23 24  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24863

> <plate>
PLATE 018

> <well>
F6

> <supplier_cmpd_name>
Humantenmine

> <ctcr_id>
12370

> <supplier_cmpd_id>
T2S0663

> <smiles>
CCC1=NC2CC3(C4CC1C2CO4)C5=CC=CC=C5N(C3=O)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Humantenmine,82354-38-9,82354389,FT-0775854,FT0775854,T2S0663}

> <pdid>
PD087282

> <targets>
{CYP450,Others}

> <classes>
{Metabolism,Others}

> <pubchem_cids>
{5318098}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 30 35  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.8256    0.9670    0.0000 O   0  0
   -3.1375    2.4342    0.0000 C   0  0  1  0  0  0
   -4.2511    3.4361    0.0000 C   0  0
   -3.6410    4.8064    0.0000 C   0  0
   -4.2392    6.1763    0.0000 C   0  0
   -5.7305    6.3383    0.0000 C   0  0
   -6.3358    7.7107    0.0000 C   0  0
   -5.4499    8.9212    0.0000 C   0  0  1  0  0  0
   -6.0552   10.2936    0.0000 C   0  0
   -5.1693   11.5040    0.0000 C   0  0  1  0  0  0
   -5.7746   12.8765    0.0000 O   0  0
   -3.6781   11.3421    0.0000 C   0  0
   -3.0727    9.9696    0.0000 C   0  0
   -3.9586    8.7592    0.0000 C   0  0  1  0  0  0
   -2.4674    8.5972    0.0000 C   0  0
   -3.3533    7.3867    0.0000 C   0  0
   -1.8621    7.2247    0.0000 C   0  0
   -1.2567    5.8523    0.0000 C   0  0
   -2.1493    4.6496    0.0000 C   0  0  1  0  0  0
   -0.6837    4.3300    0.0000 C   0  0
   -1.8384    3.1842    0.0000 C   0  0  1  0  0  0
   -0.7237    2.1806    0.0000 C   0  0  2  0  0  0
    0.7376    2.5192    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  9  8  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 15 14  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 15  1  0
 21 22  1  1
 21 23  1  0
 23 12  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 11  1  0
 26 27  1  1
 28 26  1  1
 28  9  1  0
 28 29  1  0
 29  5  1  0
 29 30  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24864

> <plate>
PLATE 018

> <well>
F7

> <supplier_cmpd_name>
Spirostan-3-ol

> <ctcr_id>
4132

> <supplier_cmpd_id>
T3S0895

> <smiles>
C[C@@H]1CC[C@@]2(OC1)O[C@H]3CC4C5CC[C@H]6C[C@@H](O)CC[C@]6(C)C5CC[C@]4(C)[C@H]3[C@@H]2C

> <pd_targets>
{SLCO1B1,SLCO1B3}

> <pathway_gtopdb>
{Transporter,"Electrochemical transporter","SLC superfamily of solute carriers","SLC21/SLCO family of organic anion transporting polypeptides"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLCO family of organic anion transporting polypeptides"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of steroids","Bile acid and bile salt metabolism","Recycling of bile acids and salts"}

> <broad_targets>
{}

> <broad_moa>
{"neurotrophic agent"}

> <synonyms>
{Spectrum_000778,Spectrum000778,Spectrum-000778,"Spectrum 000778",SpecPlus_000243,SpecPlus000243,SpecPlus-000243,"SpecPlus 000243",Spectrum2_000277,Spectrum2000277,Spectrum2-000277,"Spectrum2 000277",
Spectrum3_000071,Spectrum3000071,Spectrum3-000071,"Spectrum3 000071",Spectrum4_001353,Spectrum4001353,Spectrum4-001353,"Spectrum4 001353",Spectrum5_000285,Spectrum5000285,Spectrum5-000285,"Spectrum5 0
00285",BSPBio_001881,BSPBio001881,BSPBio-001881,"BSPBio 001881",KBioGR_001905,KBioGR001905,KBioGR-001905,"KBioGR 001905",KBioSS_001258,KBioSS001258,KBioSS-001258,"KBioSS 001258",SPECTRUM100315,DivK1c_
006339,DivK1c006339,DivK1c-006339,"DivK1c 006339",SPBio_000154,SPBio000154,SPBio-000154,"SPBio 000154",KBio1_001283,KBio1001283,KBio1-001283,"KBio1 001283",KBio2_001258,KBio2001258,KBio2-001258,"KBio2
 001258",KBio2_003826,KBio2003826,KBio2-003826,"KBio2 003826",KBio2_006394,KBio2006394,KBio2-006394,"KBio2 006394",KBio3_001,KBio3001,KBio3-001,"KBio3 001",T2733,T3S0895,100315,Sarsasapogenin,Spirosta
n-3-ol,TIGOGENIN}

> <pdid>
PD000431

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{6708615}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    7.7808  -10.5183    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 O   0  0
    2.5909   -6.0056    0.0000 C   0  0
    3.8869   -8.2595    0.0000 O   0  0
    5.1830  -10.5134    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 11  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 10  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 19  1  0
  6 24  1  0
  4 25  1  0
  2 26  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24865

> <plate>
PLATE 018

> <well>
F8

> <supplier_cmpd_name>
Notopterol

> <ctcr_id>
13422

> <supplier_cmpd_id>
T6S1435

> <smiles>
CC(=CC(CC(=CCOC1=C2C=CC(=O)OC2=CC3=C1C=CO3)C)O)C

> <pd_targets>
{}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Dopamine receptor"}

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

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

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BCP30866,AK119818,FT-0688334,FT0688334,"4-((2E)-5-hydroxy-3,7-dimethylocta-2,6-dienoxy)furo(3,2-g)chromen-7-one","4((2E)5hydroxy3,7dimethylocta2,6dienoxy)furo(3,2g)chromen7one",T6S1435,Notopterol}

> <pdid>
PD086934

> <targets>
{Others}

> <classes>
{Apoptosis}

> <pubchem_cids>
{3086274}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    6.5930   -4.6843    0.0000 C   0  0
    5.1253   -4.3743    0.0000 C   0  0
    4.6589   -2.9478    0.0000 C   0  0
    3.1905   -2.6376    0.0000 C   0  0
    2.7248   -1.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.1882    2.6402    0.0000 O   0  0
    3.6065    0.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
  9 12  1  0
  8 13  1  0
  7 14  1  0
 14 15  2  0
 14 16  1  0
 16  5  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24866

> <plate>
PLATE 018

> <well>
F9

> <supplier_cmpd_name>
Senkyunolide I

> <ctcr_id>
12934

> <supplier_cmpd_id>
T5S2076

> <smiles>
CCCC=C1C2=C(C(C(CC2)O)O)C(=O)O1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"senkyunolide I","Senkyunolide H",94596-28-8,94596288,"3-BUTYLIDENE-6,7-DIHYDROXY-4,5,6,7-TETRAHYDRO-2-BENZOFURAN-1-ONE","3BUTYLIDENE6,7DIHYDROXY4,5,6,7TETRAHYDRO2BENZOFURAN1ONE",94596-27-7,94596277,
FT-0689393,FT0689393,FT-0689394,FT0689394,"3-butylidene-6,7-dihydroxy-1,3,4,5,6,7-hexahydro-2-benzofuran-1-one","3butylidene6,7dihydroxy1,3,4,5,6,7hexahydro2benzofuran1one",T5S2076,"Senkyunolide I"}

> <pdid>
PD071412

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{3025856}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 39 42  0  0  1  0            999 V2000
    2.5981    0.0000    0.0000 H   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0  1  0  0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0  2  0  0  0
   -5.2667    0.1382    0.0000 C   0  0
   -5.0060    1.7436    0.0000 C   0  0  2  0  0  0
   -4.3959    3.1140    0.0000 C   0  0
   -2.9042    2.9572    0.0000 C   0  0
   -1.8991    4.0707    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0  1  0  0  0
   -1.3835    2.3802    0.0000 C   0  0
   -6.4703    1.4262    0.0000 C   0  0  2  0  0  0
   -6.9275   -0.0024    0.0000 C   0  0
   -7.4798    2.5367    0.0000 C   0  0
   -8.9466    2.2187    0.0000 C   0  0
   -9.4038    0.7901    0.0000 O   0  0
   -9.9561    3.3293    0.0000 C   0  0
  -11.4228    3.0112    0.0000 C   0  0
  -11.8800    1.5826    0.0000 C   0  0
  -12.4323    4.1218    0.0000 C   0  0
  -11.9751    5.5504    0.0000 O   0  0
  -13.8983    3.8039    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990   -2.2500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2990   -3.7500    0.0000 C   0  0
    2.5981   -3.0000    0.0000 C   0  0  2  0  0  0
    3.8971   -3.7500    0.0000 O   0  0
    2.5981   -1.5000    0.0000 C   0  0
    1.3171   -2.2805    0.0000 C   0  0
    3.8791   -2.2803    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18  6  1  0
 18 12  1  0
 18 19  1  6
 14 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
  7 31  1  0
 31  2  1  0
 31 32  1  1
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  1
 35 37  1  0
 37  2  1  0
 37 38  1  0
 37 39  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24867

> <plate>
PLATE 018

> <well>
F10

> <supplier_cmpd_name>
Ganoderic acid G

> <ctcr_id>
13446

> <supplier_cmpd_id>
T3S1149

> <smiles>
[H][C@@]12C[C@H](O)C3=C(C(=O)[C@@H](O)[C@]4(C)[C@H](CC(=O)[C@@]34C)[C@H](C)CC(=O)CC(C)C(O)=O)[C@@]1(C)CC[C@H](O)C2(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Ganoderic Acid G",UNII-EZ7U8EY503,UNIIEZ7U8EY503,EZ7U8EY503,98665-22-6,98665226,SCHEMBL18274647,T3S1149,"Ganoderic acid G"}

> <pdid>
PD098486

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{20055988}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
   -1.7117    6.2067    0.0000 C   0  0
   -0.2898    5.7291    0.0000 O   0  0
    0.0087    4.2583    0.0000 C   0  0
    1.4315    3.7805    0.0000 C   0  0
    1.7300    2.3100    0.0000 C   0  0
    0.5600    1.2800    0.0000 C   0  0
    0.8900   -0.2100    0.0000 C   0  0
    0.0000   -1.4600    0.0000 C   0  0
    0.8900   -2.7200    0.0000 C   0  0
    2.3700   -2.2300    0.0000 C   0  0
    2.3700   -0.6900    0.0000 N   0  0
    3.5100    0.3100    0.0000 C   0  0
    3.1900    1.8300    0.0000 C   0  0
    4.3069    2.8319    0.0000 C   0  0
    5.7329    2.3666    0.0000 C   0  0
   -0.8900   -0.2100    0.0000 C   0  0
   -0.5600    1.2800    0.0000 C   0  0
   -1.7200    2.3100    0.0000 C   0  0
   -3.2000    1.8300    0.0000 C   0  0
   -3.5100    0.3100    0.0000 C   0  0
   -2.3600   -0.6900    0.0000 C   0  0
   -2.3600   -2.2300    0.0000 N   0  0
   -0.8900   -2.7200    0.0000 C   0  0
   -0.4224   -4.1452    0.0000 O   0  0
    2.5543    4.7764    0.0000 C   0  0
    3.9772    4.3017    0.0000 O   0  0
    2.2542    6.2469    0.0000 O   0  0
    3.3763    7.2422    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
 11 12  1  0
 12 13  1  0
 13  5  1  0
 13 14  1  0
 14 15  2  0
  8 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 16  1  0
 21 22  1  0
 22 23  1  0
 23  8  1  0
 23 24  2  0
  4 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24868

> <plate>
PLATE 018

> <well>
F11

> <supplier_cmpd_name>
Isocorynoxeine

> <ctcr_id>
12042

> <supplier_cmpd_id>
T6S0654

> <smiles>
COC=C(C1CC2C3(CCN2CC1C=C)C4=CC=CC=C4NC3=O)C(=O)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{51014-29-0,51014290,630-94-4,630944,FT-0689653,FT0689653,T6S0655,T6S0654,Corynoxeine,Isocorynoxeine}

> <pdid>
PD086904

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

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

> <pubchem_cids>
{73081505}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    6.7395    0.7581    0.0000 C   0  0
    5.2400    0.7200    0.0000 C   0  0
    4.6300    1.9300    0.0000 C   0  0
    3.1900    2.3600    0.0000 C   0  0
    1.9200    1.4500    0.0000 C   0  0
    0.3800    1.8800    0.0000 C   0  0
   -0.6100    0.6500    0.0000 C   0  0
    0.6400   -0.8800    0.0000 C   0  0
    1.9200    0.0000    0.0000 C   0  0
    3.0900   -1.0200    0.0000 C   0  0
    4.6300   -0.6600    0.0000 C   0  0
    2.9294    1.1067    0.0000 O   0  0
    2.4724    2.5363    0.0000 C   0  0
    3.4807    3.6468    0.0000 O   0  0
    1.0066    2.8547    0.0000 C   0  0
   -0.8100    0.0300    0.0000 C   0  0
   -0.8100    1.5100    0.0000 O   0  0
    0.5500    2.3600    0.0000 C   0  0
    0.5708    3.8599    0.0000 O   0  0
   -0.7985   -1.4700    0.0000 C   0  0
   -2.0567    0.8260    0.0000 C   0  0
   -2.0297    2.3266    0.0000 C   0  0
   -3.3152    3.1011    0.0000 C   0  0
   -3.2882    4.6017    0.0000 C   0  0
   -1.9757    5.3277    0.0000 C   0  0
   -4.5738    5.3762    0.0000 C   0  0
   -4.5468    6.8759    0.0000 O   0  0
   -5.8863    4.6501    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  9 10  1  0
 10 11  1  0
 11  2  1  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  8 16  1  0
 16 17  1  0
 17 18  1  0
 18  5  1  0
 18 19  2  0
 16 20  1  0
 16 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 26 27  2  0
 26 28  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24869

> <plate>
PLATE 018

> <well>
G2

> <supplier_cmpd_name>
Pseudolaric acid A

> <ctcr_id>
12924

> <supplier_cmpd_id>
T4S0931

> <smiles>
CC1=CCC23CCC(C2(CC1)OC(=O)C)C(OC3=O)(C)C=CC=C(C)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Pseudolaric acid A",82508-32-5,82508325,T4S0931}

> <pdid>
PD087561

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5195969}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 37 39  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3039   -3.7494    0.0000 C   0  0
    2.6016   -2.9971    0.0000 O   0  0
    1.3070   -5.2502    0.0000 C   0  0
    2.6078   -5.9988    0.0000 C   0  0
    3.9070   -5.2473    0.0000 C   0  0
    5.2082   -5.9936    0.0000 C   0  0
    6.5051   -5.2399    0.0000 C   0  0
    6.5009   -3.7399    0.0000 C   0  0
    7.7978   -2.9863    0.0000 O   0  0
    5.1997   -2.9936    0.0000 C   0  0
    5.1955   -1.4936    0.0000 O   0  0
    3.9028   -3.7473    0.0000 C   0  0
    1.2999    2.2084    0.0000 O   0  0
    2.6000    1.4586    0.0000 C   0  0
    2.6002   -0.0414    0.0000 O   0  0
    3.8999    2.2087    0.0000 C   0  0
    5.2000    1.4589    0.0000 C   0  0
    6.4999    2.2090    0.0000 C   0  0
    7.8004    1.4615    0.0000 C   0  0
    9.0980    2.2138    0.0000 C   0  0
    9.0953    3.7138    0.0000 C   0  0
   10.3929    4.4662    0.0000 O   0  0
    7.7949    4.4615    0.0000 C   0  0
    7.7921    5.9615    0.0000 O   0  0
    6.4972    3.7091    0.0000 C   0  0
   -1.3002    2.2087    0.0000 C   0  0
   -1.3013    3.7087    0.0000 O   0  0
   -2.5989    1.4582    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  2  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 21 14  1  0
  4 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  2  0
 34 27  1  0
  4 35  1  0
 35 36  2  0
 35 37  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24870

> <plate>
PLATE 018

> <well>
G3

> <supplier_cmpd_name>
1,4-Dicaffeoylquinic acid

> <ctcr_id>
5828

> <supplier_cmpd_id>
T4S1521

> <smiles>
OC1CC(CC(O)C1OC(=O)\C=C/c2ccc(O)c(O)c2)(OC(=O)\C=C\c3ccc(O)c(O)c3)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Listrocol,"1,4-Dicaffeylquinic acid","1,4Dicaffeylquinic acid",NSC-91529,NSC91529,CHEMBL4297038,1182-34-9,1182349,"3, 1-carboxy-4,5-dihydroxy-1,3-cyclohexylene ester","3, 1carboxy4,5dihydroxy1,3cyclo
hexylene ester","Cinnamic acid,4-dihydroxy-,1-carboxy-3,5-dihydroxy-1,4-cyclohexylene ester","Cinnamic acid,4dihydroxy,1carboxy3,5dihydroxy1,4cyclohexylene ester",T4S1521,"NSC 91529","1,4-Dicaffeoylqu
inic acid",CYN}

> <pdid>
PD125757

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{54610010}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 25 28  0  0  1  0            999 V2000
    2.0427    3.8414    0.0000 O   0  0
    0.9563    2.8071    0.0000 C   0  0
   -0.4833    3.2315    0.0000 O   0  0
   -0.8362    4.6894    0.0000 C   0  0
    1.3100    1.3800    0.0000 C   0  0
    1.8300   -0.1800    0.0000 C   0  0  2  0  0  0
    0.1700   -0.9000    0.0000 C   0  0
   -0.9700   -0.6600    0.0000 C   0  0
   -2.1100   -1.3100    0.0000 C   0  0
   -3.2700   -0.5900    0.0000 N   0  0
   -2.7800    0.6200    0.0000 C   0  0
   -3.4600    1.5800    0.0000 C   0  0
   -2.8500    2.6300    0.0000 C   0  0
   -1.2800    2.6300    0.0000 C   0  0
   -0.6900    1.6200    0.0000 C   0  0
   -1.3700    0.6200    0.0000 C   0  0
   -2.1100   -2.2100    0.0000 C   0  0
   -3.2978   -3.1261    0.0000 O   0  0
   -0.9300   -2.5200    0.0000 C   0  0
    1.0800   -1.7400    0.0000 C   0  0  2  0  0  0
    2.6100   -2.0400    0.0000 C   0  0
    3.7600   -1.9000    0.0000 C   0  0
    3.3700   -1.0100    0.0000 N   0  0
    2.8162   -3.5366    0.0000 C   0  0  1  0  0  0
    4.2063   -4.1003    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  1
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  8  1  0
 16 11  1  0
  9 17  1  0
 17 18  2  0
 17 19  1  0
 20 19  1  1
 20  5  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23  6  1  0
 21 24  2  0
 24 25  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24871

> <plate>
PLATE 018

> <well>
G4

> <supplier_cmpd_name>
Perivine

> <ctcr_id>
13512

> <supplier_cmpd_id>
T4110

> <smiles>
O=C(OC)C4[C@@H]3Cc1c(nc2ccccc12)C(=O)C[C@@H]4C(CN3)=[C@H]C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{T4110,Perivine}

> <pdid>
PD124258

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{137797055}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8926   -3.7566    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  2  3
 11  5  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24872

> <plate>
PLATE 018

> <well>
G5

> <supplier_cmpd_name>
3-Hydroxyphenylacetic acid

> <ctcr_id>
13375

> <supplier_cmpd_id>
T4829

> <smiles>
OC(=O)CC1=CC(O)=CC=C1

> <pd_targets>
{}

> <pathway_gtopdb>
{"Membrane receptor"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"HYDROXYPHENYLACETIC ACI","3-Hydroxyphenylacetic acid","3Hydroxyphenylacetic acid",621-37-4,621374,"2-(3-hydroxyphenyl)acetic acid","2(3hydroxyphenyl)acetic acid","(3-Hydroxyphenyl)acetic acid","(3Hy
droxyphenyl)acetic acid","3-Hydroxybenzeneacetic acid","3Hydroxybenzeneacetic acid","M-HYDROXYPHENYLACETIC ACID","MHYDROXYPHENYLACETIC ACID","(m-Hydroxyphenyl)acetic acid","(mHydroxyphenyl)acetic acid
","Benzeneacetic acid, 3-hydroxy-","Benzeneacetic acid, 3hydroxy",3,T4829}

> <pdid>
PD098600

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{12122}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 19 22  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.5592    2.5175    0.0000 C   0  0
   -5.0592    2.5177    0.0000 C   0  0
   -5.8094    1.2187    0.0000 N   0  0
   -5.0972   -0.1561    0.0000 C   0  0
   -5.7073   -1.5264    0.0000 C   0  0
   -4.8256   -2.7399    0.0000 C   0  0
   -3.3339   -2.5831    0.0000 C   0  0
   -2.4519   -3.7965    0.0000 O   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17  6  1  0
 17 18  2  0
 18  3  1  0
 16 19  1  0
 19  7  1  0
 19 11  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24873

> <plate>
PLATE 018

> <well>
G6

> <supplier_cmpd_name>
9-Methoxycanthin-6-one

> <ctcr_id>
13323

> <supplier_cmpd_id>
T4601

> <smiles>
COc1ccc2c3ccnc4ccc(=O)n(c2c1)c34

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{METHOXYCANTHIN6ON,9-Methoxycanthin-6-one,9Methoxycanthin6one,74991-91-6,74991916,8-Methoxycanthin-6-one,8Methoxycanthin6one,"9-methoxy-6H-indolo(3,2,1-de)(1,5)naphthyridin-6-one","9methoxy6Hindolo(3,
2,1de)(1,5)naphthyridin6one",CHEBI:66699,C15H10N2O2,CHEMBL504978,DTXSID90432290,BCP33217,ZINC14445203,MCULE-3678077097,MCULE3678077097,NCGC00385518-01,NCGC0038551801,AS-57655,AS57655,HY-11,HY11,T4601}

> <pdid>
PD098532

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{9881423}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  7  6  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0011    1.5002    0.0000 C   0  0
    0.0007    0.0004    0.0000 N   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.8993    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  5  7  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24874

> <plate>
PLATE 018

> <well>
G7

> <supplier_cmpd_name>
2-Aminoisobutyric acid

> <ctcr_id>
13377

> <supplier_cmpd_id>
T4831

> <smiles>
CC(C)(N)C(O)=O

> <pd_targets>
{TSHR,ALDH1A1}

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

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

> <pathway_reactome>
{Disease,Metabolism,"Infectious disease","Biological oxidations","Leishmania infection","Phase I - Functionalization of compounds","Leishmania parasite growth and survival","Ethanol oxidation","Anti-i
nflammatory response favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"AMINOISOBUTYRIC ACI","2-Aminoisobutyric acid","2Aminoisobutyric acid",62-57-7,62577,2-Methylalanine,2Methylalanine,"2-Amino-2-methylpropanoic acid","2Amino2methylpropanoic acid",H-Aib-OH,HAibOH,"ALP
HA-AMINOISOBUTYRIC ACID","ALPHAAMINOISOBUTYRIC ACID","Alanine, 2-methyl-","Alanine, 2methyl","2-Amino-2-methylpropionic acid","2Amino2methylpropionic acid",alpha-Methylalanine,alphaMethylalanine,"alph
a-Aminoisobutanoic acid","alphaAminoisobutanoic acid",alpha,T4831,T4787,"±-Hydroxyisobutyric acid"}

> <pdid>
PD007536

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{6119}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -5.1993   -3.0005    0.0000 C   0  0
   -6.4995   -3.7484    0.0000 C   0  0
   -7.7973   -2.9963    0.0000 C   0  0
   -7.7950   -1.4963    0.0000 C   0  0
   -6.4947   -0.7484    0.0000 C   0  0
   -9.0976   -3.7443    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13  6  1  0
 11 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 14  1  0
 17 20  1  0
  4 21  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25060

> <plate>
PLATE 021

> <well>
B3

> <supplier_cmpd_name>
Glycitein

> <ctcr_id>
13029

> <supplier_cmpd_id>
T6S0325

> <smiles>
COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{TNF}

> <broad_moa>
{"tumor necrosis factor release inhibitor"}

> <synonyms>
{Glycitein,40957-83-3,40957833,"7,4'-Dihydroxy-6-methoxyisoflavone","7,4'Dihydroxy6methoxyisoflavone","4H-1-Benzopyran-4-one, 7-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-","4H1Benzopyran4one, 7hydroxy3(4h
ydroxyphenyl)6methoxy",7-hydroxy-3-(4-hydroxyphenyl)-6-methoxychromen-4-one,7hydroxy3(4hydroxyphenyl)6methoxychromen4one,UNII-92M5F28TVF,UNII92M5F28TVF,7-Hydroxy-3-(4-hydroxyphenyl)-6-methoxy-4H-1-ben
zopy,7Hydroxy3(4hydroxyphenyl)6methoxy4H1benzopy,T6S0325}

> <pdid>
PD015502

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5317750}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  8  8  0  0  0  0            999 V2000
    3.1202   -2.0921    0.0000 O   0  0
    1.6281   -2.2462    0.0000 C   0  0
    1.0161   -3.6157    0.0000 O   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  4  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24876

> <plate>
PLATE 018

> <well>
G9

> <supplier_cmpd_name>
Pyrrole-2-carboxylic acid

> <ctcr_id>
12186

> <supplier_cmpd_id>
T4716

> <smiles>
OC(=O)C1=CC=CN1

> <pd_targets>
{DAO}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{}

> <pathway_reactome>
{Metabolism,"Metabolism of amino acids and derivatives","Glyoxylate metabolism and glycine degradation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"YRROLE2CARBOXYLIC ACI","PYRROLE-2-CARBOXYLIC ACID","PYRROLE2CARBOXYLIC ACID",634-97-9,634979,"1H-Pyrrole-2-carboxylic acid","1HPyrrole2carboxylic acid",Minaline,"2-Pyrrolecarboxylic acid","2Pyrrolec
arboxylic acid",Minalin,Pyrrole-2-carboxylicacid,Pyrrole2carboxylicacid,Pyrrole-2-carboxylate,Pyrrole2carboxylate,"1H-Pyrrolecarboxylic acid","1HPyrrolecarboxylic acid",MFCD00005219,"Pyrrole 2-carboxy
late","Pyrrole 2carboxylate",Py,T4716,"Pyrrole-2-carboxylic acid"}

> <pdid>
PD059932

> <targets>
{Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{12473}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 22 24  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -3.8813   -1.4408    0.0000 C   0  0  1  0  0  0
   -5.0460   -2.3579    0.0000 C   0  0
   -6.2823   -1.5085    0.0000 C   0  0  2  0  0  0
   -7.6962   -2.0093    0.0000 O   0  0
   -5.8565   -0.0702    0.0000 C   0  0  1  0  0  0
   -6.7712    1.1165    0.0000 C   0  0
   -8.2589    0.9182    0.0000 O   0  0
   -9.1751    2.1069    0.0000 P   0  0
   -8.6037    3.4938    0.0000 O   0  0
  -10.0903    3.2953    0.0000 O   0  0
  -10.6620    1.9088    0.0000 O   0  0
   -4.3570   -0.0307    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  2  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10  6  1  0
 11 10  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  1
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  2  0
 15 22  1  0
 22 11  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24877

> <plate>
PLATE 018

> <well>
G10

> <supplier_cmpd_name>
2'-Deoxyadenosine 5'-monophosphate

> <ctcr_id>
13265

> <supplier_cmpd_id>
T4737

> <smiles>
NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1

> <pd_targets>
{AMPC}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{5363,2'-deoxyadenosine-5'-monophosphate,2'deoxyadenosine5'monophosphate,653-63-4,653634,dAMP,"2'-Deoxyadenosine 5'-monophosphate","2'Deoxyadenosine 5'monophosphate","2'-Deoxyadenylic acid","2'Deoxyad
enylic acid","Deoxyadenosine monophosphate","2'-Deoxyadenosine 5'-phosphate","2'Deoxyadenosine 5'phosphate","Deoxyadenylic acid",Deoxy-AMP,DeoxyAMP,2'-Deoxy-AMP,2'DeoxyAMP,"Deoxyadenosine 5'-monophosp
","Deoxyadenosine 5'monophosp",T4737}

> <pdid>
PD018458

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{12599}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  8  7  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 O   0  0
    7.7992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24878

> <plate>
PLATE 018

> <well>
G11

> <supplier_cmpd_name>
5-Aminovaleric acid

> <ctcr_id>
12226

> <supplier_cmpd_id>
T5089

> <smiles>
NCCCCC(O)=O

> <pd_targets>
{NS1,PLG,LMNA,KMT2A,MEN1,RECQL,THRB,PLAT,LPA,GPR84,NPSR1,BLM,NFKB1,SLC6A1}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,"Other nuclear protein","Epigenetic regulator","Transcription factor",Protease,Reader,"Nuclear receptor","Serine protease",Bromodomain,"Nuclear hormone receptor subfamil
y 1","Serine protease PA clan","Nuclear hormone receptor subfamily 1 group A","Serine protease S1A subfamily","Nuclear hormone receptor subfamily 1 group A member 2","Membrane receptor","Family A G pr
otein-coupled receptor","Other cytosolic protein",Transporter,"Electrochemical transporter","Peptide receptor (family A GPCR)","SLC superfamily of solute carriers","Short peptide receptor (family A GP
CR)","SLC06 neurotransmitter transporter family","Neuropeptide receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Peptidases and proteinases","Nuclear hormone receptors","PA: Serine (S) Peptidases","1A. Thyroid hormone receptors","S1: Chymotrypsin","G protein-coupled receptors","Orphan and oth
er 7TM receptors","Class A Orphans",Transporters,"SLC superfamily of solute carriers","Neuropeptide S receptor","SLC6 neurotransmitter transporter family","GABA transporter subfamily"}

> <pathway_reactome>
{Hemostasis,"Cell Cycle","Metabolism of proteins","Signal Transduction","Transport of small molecules","Platelet activation","signaling and aggregation",Mitotic,"Post-translational protein modificatio
n","Signaling by Receptor Tyrosine Kinases","Plasma lipoprotein assembly",remodeling,"and clearance","Response to elevated platelet cytosolic Ca2+","M Phase",SUMOylation,"Signaling by PDGF","Plasma li
poprotein remodeling","Platelet degranulation","Mitotic Metaphase and Anaphase","SUMO E3 ligases SUMOylate target proteins","LDL remodeling","Mitotic Anaphase","SUMOylation of intracellular receptors"
,"Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation",Disease,"Infectious disease","Leishmania infection","Leishmania parasite growth and survival","Anti-inflammatory r
esponse favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory cytokines production","DNA Repair","Immune System","Neuronal System","DNA Double-Strand Break Repair","Cytokine Sig
naling in Immune system","Transmission across Chemical Synapses","Homology Directed Repair","Signaling by Interleukins","Neurotransmitter release cycle","HDR through Homologous Recombination (HRR) or 
Single Strand Annealing (SSA)","Interleukin-1 family signaling","GABA synthesis",release,"reuptake and degradation","HDR through Homologous Recombination (HRR)","Interleukin-1 signaling","Reuptake of 
GABA","Homologous DNA Pairing and Strand Exchange","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{LPA,PLAT,PLG}

> <broad_moa>
{"plasminogen activator inhibitor"}

> <synonyms>
{"AMINOVALERIC ACI","5-Aminovaleric acid","5Aminovaleric acid","5-Aminopentanoic acid","5Aminopentanoic acid",660-88-8,660888,H-5-Ava-OH,H5AvaOH,"delta-Aminovaleric acid","deltaAminovaleric acid","Hom
opiperidinic acid","5-amino-pentanoic acid","5aminopentanoic acid","Pentanoic acid, 5-amino-","Pentanoic acid, 5amino","Valeric acid, 5-amino-","Valeric acid, 5amino","delta-Amino-n-valeric acid","del
taAminonvaleric acid",5-aminopenta,5aminopenta,T5089}

> <pdid>
PD002819

> <targets>
{others}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{138}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 11  9  0  0  1  0            999 V2000
   10.2999    0.3750    0.0000 Cl  0  0
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0  2  0  0  0
    5.2000   -1.5000    0.0000 N   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 O   0  0
    7.7992    0.0004    0.0000 O   0  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
  9 11  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24879

> <plate>
PLATE 018

> <well>
H2

> <supplier_cmpd_name>
O-Acetyl-L-serine hydrochloride

> <ctcr_id>
13841

> <supplier_cmpd_id>
T4722

> <smiles>
Cl.CC(=O)OC[C@H](N)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{PTGS1}

> <broad_moa>
{}

> <synonyms>
{663822,"O-Acetyl-L-serine hydrochloride","OAcetylLserine hydrochloride",66638-22-0,66638220,"(S)-3-Acetoxy-2-aminopropanoic acid hydrochloride","(S)3Acetoxy2aminopropanoic acid hydrochloride","O-ACET
YL-L-SERINE HCL","OACETYLLSERINE HCL",H-Ser(Ac)-OH.HCl,HSer(Ac)OH.HCl,"O-Acetyl-L-serine (hydrochloride)","OAcetylLserine (hydrochloride)",MFCD00060169,SCHEMBL7592766,DTXSID70659847,0232AC,ANW-35229,A
NW35229,KM1022,s33,T4722}

> <pdid>
PD016282

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{44630053}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  8  7  0  0  1  0            999 V2000
    3.9000    2.2500    0.0000 N   0  0
    3.9000    0.7500    0.0000 C   0  0  1  0  0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.4992    0.7496    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  2  6  1  0
  6  7  1  0
  6  8  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24880

> <plate>
PLATE 018

> <well>
H3

> <supplier_cmpd_name>
L-Homoserine

> <ctcr_id>
13842

> <supplier_cmpd_id>
T4757

> <smiles>
N[C@@H](CCO)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HOMOSERIN,L-homoserine,Lhomoserine,672-15-1,672151,homoserine,"(2S)-2-amino-4-hydroxybutanoic acid","(2S)2amino4hydroxybutanoic acid","(s)-2-amino-4-hydroxybutanoic acid","(s)2amino4hydroxybutanoic a
cid","(S)-2-Amino-4-hydroxybutyric acid","(S)2Amino4hydroxybutyric acid",h-hoser-oh,hhoseroh,(s)-homoserine,(s)homoserine,"Homoserine (VAN)",UNII-6KA95X0IVO,UNII6KA95X0IVO,h-hse-oh,hhseoh,MFCD00063090
,2-Amino-4-hydr,2Amino4hydr,T4757,L-Homoserine}

> <pdid>
PD006892

> <targets>
{others}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{12647}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 17 10  0  0  0  0            999 V2000
   22.7999    1.1254    0.0000 O   0  0
   20.2999    1.1254    0.0000 O   0  0
   17.7999    1.1254    0.0000 O   0  0
   15.2999    1.1254    0.0000 O   0  0
   12.7999    1.1254    0.0000 Cl  0  5
   10.2999    1.1254    0.0000 Ca  0  2
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 N   0  3
    1.3000    2.2500    0.0000 C   0  0
    0.0011    1.5002    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 O   0  0
    6.5000    0.7500    0.0000 P   0  0
    6.5000    2.2500    0.0000 O   0  5
    7.7989    1.5002    0.0000 O   0  5
    7.7992    0.0004    0.0000 O   0  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  2  0
M  CHG  5   5  -1   6   2   8   1  15  -1  16  -1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24881

> <plate>
PLATE 018

> <well>
H4

> <supplier_cmpd_name>
Phosphocholine chloride calcium salt tet

> <ctcr_id>
13843

> <supplier_cmpd_id>
T4713

> <smiles>
O.O.O.O.[Cl-].[Ca++].C[N+](C)(C)CCOP([O-])([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Phosphocholine chloride calcium salt tetrahydrate","Calcium 2-(trimethylammonio)ethyl phosphate chloride tetrahydrate","Phosphorylcholine chloride (calcium salt tetrahydrate)",4826-71-5,MFCD00149983
,"Choline chloride O-(calcium phosphate)","calcium;2-(trimethylazaniumyl)ethyl phosphate;chloride;tetrahydrate","Phosphorylcholine chloride calcium salt tetrahydrate",KM1488,AKOS030228626,CS-W011965,H
Y-W011249,AK548488,SY066821,"PHOSPHORYLCHOLINE CHLORIDE  CALCIUM SALamp",J-650224,Q-201575,"Calcium chloride 2-(trimethylazaniumyl)ethyl phosphate tetrahydrate",T4713,"Phosphocholine chloride calcium 
salt tet"}

> <pdid>

> <targets>
{others}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{16219816}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 14 13  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 O   0  0
    7.7999    0.0000    0.0000 C   0  0
    7.7999   -1.5000    0.0000 O   0  0
    9.0999    0.7500    0.0000 O   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6992    0.7496    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24882

> <plate>
PLATE 018

> <well>
H5

> <supplier_cmpd_name>
Diethyl oxalpropionate

> <ctcr_id>
13844

> <supplier_cmpd_id>
T4768

> <smiles>
CCOC(=O)C(C)C(=O)C(=O)OCC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Diethyl 2-methyl-3-oxosuccinate","Diethyl 2methyl3oxosuccinate",759-65-9,759659,"Methyloxalacetic Acid Diethyl Ester","Diethyl methyloxobutanedioate","Butanedioic acid, methyloxo-, diethyl ester","B
utanedioic acid, methyloxo, diethyl ester","diethyl 2-methyl-3-oxobutanedioate","diethyl 2methyl3oxobutanedioate","Diethyl Methyloxalacetate",Dieth,T4768,"Diethyl oxalpropionate"}

> <pdid>
PD124120

> <targets>
{others,Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{97750}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 15 15  0  0  1  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8926   -3.7566    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0031    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  0
  9 10  1  1
 10 11  1  0
  9 12  1  0
 12 13  1  6
 12 14  1  0
 14  5  1  0
 14 15  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24883

> <plate>
PLATE 018

> <well>
H6

> <supplier_cmpd_name>
N-Acetyl-D-mannosamine

> <ctcr_id>
468

> <supplier_cmpd_id>
T4725

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

> <pd_targets>
{KLRB1A,NAGLU,AMPC}

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

> <pathway_chembl>
{}

> <pathway_reactome>
{Disease,"Diseases of metabolism","Diseases of carbohydrate metabolism",Mucopolysaccharidoses,"MPS IIIB - Sanfilippo syndrome B"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{acetylglucosamine,N-Acetyl-beta-D-glucosamine,NAcetylbetaDglucosamine,N-acetylglucosamine,Nacetylglucosamine,2-acetamido-2-deoxy-beta-D-glucopyranose,2acetamido2deoxybetaDglucopyranose,Beta-N-Acetylg
lucosamine,BetaNAcetylglucosamine,betaGlcNAc,CHEBI:28009,GlcNAc-beta,GlcNAcbeta,"N-Acetyl Glucosamine","NAcetyl Glucosamine",N-((2R,N((2R,3R,4R,5S,6R)-2,6R)2,4,5-trihydroxy-6-(hydrox,5trihydroxy6(hydr
ox,T4514,T4725,T4708,1500715,N-Acetyl-D-Glucosamine,N-Acetyl-D-mannosamine,N-Acetyl-D-galactosamine,ACETYLGLUCOSAMINE}

> <pdid>
PD001620

> <targets>
{Endogenous Metabolite}

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

> <pubchem_cids>
{24139}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 18 19  0  0  1  0            999 V2000
    0.7077   -8.3622    0.0000 C   0  0
   -0.7600   -8.0526    0.0000 C   0  0
   -1.7616   -9.1692    0.0000 O   0  0
   -1.2256   -6.6258    0.0000 N   0  0
   -0.2234   -5.5086    0.0000 C   0  0  1  0  0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2457   -5.8153    0.0000 C   0  0
    1.7140   -7.2404    0.0000 O   0  0
    2.2461   -4.6976    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  7  1  0
 15 10  1  0
  5 16  1  0
 16 17  1  0
 16 18  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24884

> <plate>
PLATE 018

> <well>
H7

> <supplier_cmpd_name>
N-Acetyl-DL-tryptophan

> <ctcr_id>
3194

> <supplier_cmpd_id>
T4833

> <smiles>
CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O

> <pd_targets>
{CYP3A4,KDM4E}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Cytochrome P450",Protease,Eraser,"Cytochrome P450 family 3","Cysteine protease","Lysine demethylase","Cytochrome P450 family 3A","Cysteine protease CA clan","Jumonji do
main-containing","Cytochrome P450 3A4","Cysteine protease C1A family"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","Chromatin modifying enzymes","CYP3 family","1.14.11.- Histone demethylases"}

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

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{N-Acetyl-L-tryptophan,NAcetylLtryptophan,1218-34-4,1218344,Ac-Trp-OH,AcTrpOH,acetyltryptophan,Acetyl-L-tryptophan,AcetylLtryptophan,"L-Tryptophan, N-acetyl-","LTryptophan, Nacetyl",Acetyl-L-trp,Acety
lLtrp,AC-Try,ACTry,(S)-N-Acetyltryptophan,(S)NAcetyltryptophan,L-ACETYLTRYPTOPHAN,LACETYLTRYPTOPHAN,"(2S)-2-acetamido-3-(1H-indol-3-yl)propanoic acid","(2S)2acetamido3(1Hindol3yl)propanoic acid",UNII-
U9264T8OAE,UNIIU9264T8OAE,(S),T4833,1500702,N-Acetyl-DL-tryptophan,ACETYLTRYPTOPHAN}

> <pdid>
PD001626

> <targets>
{}

> <classes>
{antidepressant}

> <pubchem_cids>
{700653}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 12 11  0  0  1  0            999 V2000
    0.0007    0.0004    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0  1  0  0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0  2  0  0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0  2  0  0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 O   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0992    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  6
  5  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24885

> <plate>
PLATE 018

> <well>
H8

> <supplier_cmpd_name>
D-(-)-Tagatose

> <ctcr_id>
13845

> <supplier_cmpd_id>
T4723

> <smiles>
OC[C@@H](O)[C@H](O)[C@H](O)C(=O)CO

> <pd_targets>
{AMPC}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{PYGL}

> <broad_moa>
{"phosphorylase inhibitor"}

> <synonyms>
{()TAGATOS,87-81-0,87810,"(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one","(3S,4S,5R)1,3,4,5,6pentahydroxyhexan2one",lyxo-2-Hexulose,lyxo2Hexulose,d-lyxo-hexulose,dlyxohexulose,17598-81-1,17598811,keto-
D-tagatose,ketoDtagatose,D(-)-Tagatose,D()Tagatose,"Tagatose (NF)",UNII-T7A20Y888Y,UNIIT7A20Y888Y,D-(-)-Tagatose,D-lyxo-hex-2-ulose,Dlyxohex2ulose,MFCD00134449,CHEBI:47693,T7A20Y888Y,Fructon,So,T4823,
T4723,D-(-)-Fructose}

> <pdid>
PD002519

> <targets>
{others}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{92092}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 13 14  0  0  0  0            999 V2000
    1.2443   -5.8182    0.0000 N   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -1.2250   -6.6252    0.0000 O   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13  5  1  0
 13  8  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24886

> <plate>
PLATE 018

> <well>
H9

> <supplier_cmpd_name>
Indole-3-acetamide

> <ctcr_id>
13846

> <supplier_cmpd_id>
T4834

> <smiles>
NC(=O)CC1=CNC2=CC=CC=C12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NDOLE3ACETAMID,indole-3-acetamide,indole3acetamide,879-37-8,879378,2-(1H-Indol-3-yl)acetamide,2(1HIndol3yl)acetamide,3-Indoleacetamide,3Indoleacetamide,1H-Indole-3-acetamide,1HIndole3acetamide,Indole
acetamide,(indol-3-yl)acetamide,(indol3yl)acetamide,3-Indolylacetamide,3Indolylacetamide,1-Indole-3-acetamide,1Indole3acetamide,C10H10N2O,1H-Indol-3-ylacetamide,1HIndol3ylacetamide,"NSC 1969",2-(3-Ind
olyl)acetam,2(3Indolyl)acetam,T4834,Indole-3-acetamide}

> <pdid>
PD004245

> <targets>
{others}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{397}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 13 14  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11  6  1  0
  7 12  1  0
 12 13  2  3
 13  4  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24887

> <plate>
PLATE 018

> <well>
H10

> <supplier_cmpd_name>
Quinaldic acid

> <ctcr_id>
13847

> <supplier_cmpd_id>
T4780

> <smiles>
OC(=O)C1=NC2=C(C=CC=C2)C=C1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Quinoline-2-carboxylic acid","Quinoline2carboxylic acid","QUINALDIC ACID",93-10-7,93107,"2-Quinolinecarboxylic acid","2Quinolinecarboxylic acid","Quinaldinic acid",2-Carboxyquinoline,2Carboxyquinoli
ne,2-Quinolinecarboxylate,2Quinolinecarboxylate,"2-Quinolinylcarboxylic acid","2Quinolinylcarboxylic acid","2-Quinoline carboxylic acid","2Quinoline carboxylic acid","2-quinaldic acid","2quinaldic aci
d",UNII-P90NWT719,UNIIP90NWT719,T4780,"Quinaldic acid"}

> <pdid>
PD008340

> <targets>
{others}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{7124}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 16 17  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0  1  0  0  0
   -2.7390    2.9810    0.0000 C   0  0
   -4.2067    3.2905    0.0000 C   0  0  2  0  0  0
   -4.8190    4.6599    0.0000 O   0  0
   -4.9546    1.9903    0.0000 C   0  0  1  0  0  0
   -6.4447    1.8344    0.0000 C   0  0
   -7.3266    3.0478    0.0000 O   0  0
   -3.9492    0.8772    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  3
  8  2  1  0
  9  6  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  6
 14 15  1  0
 13 16  1  0
 16  9  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24888

> <plate>
PLATE 018

> <well>
H11

> <supplier_cmpd_name>
2'-Deoxycytidine monohydrate

> <ctcr_id>
13848

> <supplier_cmpd_id>
T4758

> <smiles>
NC1=NC(=O)N(C=C1)[C@H]1C[C@H](O)[C@@H](CO)O1

> <pd_targets>
{ALD,"REVERSE TRANSCRIPTASE",KMT2A,MEN1}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Epigenetic regulator",Reader,Bromodomain}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{DCK,TK2}

> <broad_moa>
{"DNA polymerase inhibitor"}

> <synonyms>
{"'DEOXYCYTIDINE MONOHYDRAT",2'-deoxycytidine,2'deoxycytidine,deoxycytidine,951-77-9,951779,"CYTIDINE, 2'-DEOXY-","CYTIDINE, 2'DEOXY",dCYD,"Deoxyribose cytidine","Cytosine deoxyriboside","Desoxycytidi
n (German)","Cytosine, deoxyribonucleoside",d-cytidine,dcytidine,207121-53-7,207121537,1beta-2'-Deoxyribofuranosylc,1beta2'Deoxyribofuranosylc,T4758,"2'-Deoxycytidine monohydrate"}

> <pdid>
PD014096

> <targets>
{Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{13711}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  9  8  0  0  1  0            999 V2000
    3.9000    2.2500    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0  2  0  0  0
    2.6000    0.0000    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.4992    0.7496    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  2  7  1  0
  7  8  1  0
  7  9  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24889

> <plate>
PLATE 019

> <well>
A2

> <supplier_cmpd_name>
N-Acetyl-L-alanine

> <ctcr_id>
13849

> <supplier_cmpd_id>
T4839

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

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ACETYLLALANIN,N-Acetyl-L-alanine,NAcetylLalanine,Ac-Ala-OH,AcAlaOH,97-69-8,97698,N-ACETYLALANINE,NACETYLALANINE,Acetylalanine,acetyl-l-alanine,acetyllalanine,N-Acetyl-S-alanine,NAcetylSalanine,"2-Ace
tamidopropionic acid","2Acetamidopropionic acid",L-N-Acetylalanine,LNAcetylalanine,"(S)-2-Acetamidopropionic Acid","(S)2Acetamidopropionic Acid","(2S)-2-acetamidopropanoic acid","(2S)2acetamidopropano
ic acid","L-Alanine, N-acetyl-","LAlanine, Nacetyl",T4839}

> <pdid>
PD016165

> <targets>
{others}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{88064}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  9  9  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  4  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24890

> <plate>
PLATE 019

> <well>
A3

> <supplier_cmpd_name>
2-Picolinic acid

> <ctcr_id>
12224

> <supplier_cmpd_id>
T4850

> <smiles>
OC(=O)C1=CC=CC=N1

> <pd_targets>
{P4HTM,CPHA2,LMNA,AMPC,L3MBTL1,NAPRT,FFP}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Epigenetic regulator",Oxidoreductase,Hydrolase,Reader,Ligase,Transferase,"Methyl-lysine/arginine binding protein","MBT domain"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)",Metabolism,Mitotic,"RNA Polymerase II Transcription","Metabolism of vitamins and cofactors","M Phase","Generic Transcription Pathway","Metabolism of wat
er-soluble vitamins and cofactors","Mitotic Metaphase and Anaphase","Transcriptional Regulation by TP53","Nicotinate metabolism","Mitotic Anaphase","Regulation of TP53 Activity","Nicotinamide salvagin
g","Nuclear Envelope (NE) Reassembly","Regulation of TP53 Activity through Methylation","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"chelating agent"}

> <synonyms>
{"PICOLINIC ACI","picolinic acid",98-98-6,98986,"2-Picolinic acid","2Picolinic acid","Pyridine-2-carboxylic acid","Pyridine2carboxylic acid","2-Pyridinecarboxylic acid","2Pyridinecarboxylic acid",2-Ca
rboxypyridine,2Carboxypyridine,"o-Pyridinecarboxylic acid","oPyridinecarboxylic acid","alpha-Picolinic acid","alphaPicolinic acid","PYRIDINECARBOXYLIC ACID","alpha-Pyridinecarboxylic acid","alphaPyrid
inecarboxylic acid","Acide p",T4850}

> <pdid>
PD013856

> <targets>
{"Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{1018}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 34 38  0  0  1  0            999 V2000
    2.5800    0.0305    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2638   -2.2496    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0  2  0  0  0
   -4.7631   -0.2500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 C   0  0  1  0  0  0
   -5.1961   -4.5000    0.0000 C   0  0
   -6.4952   -5.2500    0.0000 C   0  0
   -7.7942   -6.0000    0.0000 C   0  0
   -9.0933   -5.2500    0.0000 C   0  0  2  0  0  0
   -9.9593   -5.7500    0.0000 O   0  0
   -9.0933   -3.7500    0.0000 C   0  0  1  0  0  0
   -9.0565   -2.2505    0.0000 C   0  0
  -10.3567   -4.5216    0.0000 C   0  0
  -11.2465   -4.0652    0.0000 O   0  0
   -7.7942   -3.0000    0.0000 C   0  0
   -7.7942   -1.5000    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0  1  0  0  0
   -5.1962   -0.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988   -0.0004    0.0000 C   0  0
   -3.4647    0.4998    0.0000 O   0  0
   -2.5994   -1.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 21 25  1  0
 25 15  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28  9  1  0
 28 14  1  0
 28 29  1  6
 11 30  1  0
 30  6  1  0
 30 31  1  0
 31  2  1  0
  6 32  1  6
 32 33  1  0
 32 34  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24891

> <plate>
PLATE 019

> <well>
A4

> <supplier_cmpd_name>
Hederagenin

> <ctcr_id>
4851

> <supplier_cmpd_id>
T3039

> <smiles>
CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)C5CC[C@@]34C)C2C1)C(O)=O

> <pd_targets>
{SLCO1B1,F3,SLCO1B3}

> <pathway_gtopdb>
{Transporter,"Membrane receptor","Electrochemical transporter","SLC superfamily of solute carriers","SLC21/SLCO family of organic anion transporting polypeptides"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLCO family of organic anion transporting polypeptides"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Metabolism of lipids","Signaling by Receptor Tyrosine Kinases","Metabolism of steroids","Signaling by NTRKs","Bile acid and bile salt metabolism","Signaling by NTRK1
 (TRKA)","Recycling of bile acids and salts","Nuclear Events (kinase and transcription factor activation)","NGF-stimulated transcription"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Spectrum_001728,Spectrum001728,Spectrum-001728,"Spectrum 001728",SpecPlus_000576,SpecPlus000576,SpecPlus-000576,"SpecPlus 000576",Spectrum2_001621,Spectrum2001621,Spectrum2-001621,"Spectrum2 001621",
Spectrum3_001609,Spectrum3001609,Spectrum3-001609,"Spectrum3 001609",Spectrum4_001680,Spectrum4001680,Spectrum4-001680,"Spectrum4 001680",Spectrum5_000619,Spectrum5000619,Spectrum5-000619,"Spectrum5 0
00619",BSPBio_003217,BSPBio003217,BSPBio-003217,"BSPBio 003217",KBioGR_002239,KBioGR002239,KBioGR-002239,"KBioGR 002239",KBioSS_002208,KBioSS002208,KBioSS-002208,"KBioSS 002208",DivK1c_006672,DivK1c00
6672,DivK1c-006672,"DivK1c 006672",SPECTRUM1504016,SPBio_001681,SPBio001681,SPBio-001681,"SPBio 001681",SCHEMBL12919815,KBio1_001616,KBio1001616,KBio1-001616,"KBio1 001616",KBio2_002208,KBio2002208,KB
io2-002208,"KBio2 002208",KBio2_004776,KBio2004776,KBio2-004776,"KBio2 004776",KBi,T3039,1504016,Hederagenin,HEDERAGENIN}

> <pdid>
PD000767

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{6708708}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 23 24  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0031    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -9.0971    0.7319    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 C   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 C   0  0
  -10.3884   -1.5226    0.0000 O   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3032    3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
  5 22  1  0
 22 23  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24892

> <plate>
PLATE 019

> <well>
A5

> <supplier_cmpd_name>
Loureirin B

> <ctcr_id>
11799

> <supplier_cmpd_id>
T3876

> <smiles>
COc1cc(c(c(c1)OC)CCC(=O)c1ccc(cc1)O)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Loureirin B",119425-90-0,119425900,"1-(4-hydroxyphenyl)-3-(2,4,6-trimethoxyphenyl)propan-1-one","1(4hydroxyphenyl)3(2,4,6trimethoxyphenyl)propan1one",UNII-P47L69798O,UNIIP47L69798O,LOUREIRIN-B,LOURE
IRINB,P47L69798O,"1-Propanone, 1-(4-hydroxyphenyl)-3-(2,4,6-trimethoxyphenyl)-","1Propanone, 1(4hydroxyphenyl)3(2,4,6trimethoxyphenyl)",Propan-1-one,Propan1one,1-(4-hydroxyphenyl)-3-(2,1(4hydroxypheny
l)3(2,4,6-trimethoxyp,6trimethoxyp,T3876}

> <pdid>
PD065079

> <targets>
{ERK,JNK,PAI-1,Potassium Channel}

> <classes>
{MAPK,Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease,Stem Cells,MAPK/ERK Pathway,Stem Cell/Wnt}

> <pubchem_cids>
{189670}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 29 28  0  0  0  0            999 V2000
    8.8990    0.3712    0.0000 Na  0  3
    6.3990    0.3712    0.0000 Na  0  3
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6044    2.9986    0.0000 C   0  0
   -1.3071    3.7533    0.0000 C   0  0
   -1.3090    5.2533    0.0000 C   0  0
   -0.0109    6.0050    0.0000 C   0  0
   -0.0159    7.5058    0.0000 O   0  0
   -1.3170    8.2523    0.0000 C   0  0
    1.2891    5.2567    0.0000 C   0  0
    2.5894    6.0061    0.0000 O   0  0
    3.8884    5.2559    0.0000 C   0  0
    1.2910    3.7567    0.0000 C   0  0
    2.5902    3.0053    0.0000 O   0  0
    2.5900    1.5053    0.0000 C   0  0
   -0.0070    3.0050    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 P   0  0
   -2.6016   -2.9971    0.0000 O   0  5
   -2.6044   -4.4969    0.0000 O   0  5
   -1.3070   -5.2494    0.0000 O   0  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 11  1  0
  8 23  1  0
 23 24  2  0
 24  5  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  2  0
M  CHG  4   1   1   2   1  27  -1  28  -1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24893

> <plate>
PLATE 019

> <well>
A6

> <supplier_cmpd_name>
Fosbretabulin Disodium

> <ctcr_id>
7555

> <supplier_cmpd_id>
T6272

> <smiles>
[Na+].[Na+].COc1ccc(\C=C/c2cc(OC)c(OC)c(OC)c2)cc1O[P]([O-])([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Fosbretabulin disodium",168555-66-6,168555666,"Combretastatin A4 disodium phosphate",CA4DP,Zybrestat,UNII-702RHR475O,UNII702RHR475O,"Fosbretabulin (disodium)","Fosbretabulin Disodium Salt","Combreta
statin A4 Phosphate Disodium Salt","Fosbretabulin disodium (USAN)",Fosbret,T6272,S7204,"Fosbretabulin Disodium","Combretastatin A4"}

> <pdid>

> <targets>
{"Microtubule Associated"}

> <classes>
{}

> <pubchem_cids>
{6918309,56605008}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -6.4971   -0.7525    0.0000 C   0  0
   -7.7950   -1.5046    0.0000 C   0  0
   -7.7926   -3.0046    0.0000 C   0  0
   -9.0904   -3.7567    0.0000 O   0  0
   -6.4923   -3.7525    0.0000 C   0  0
   -6.4900   -5.2525    0.0000 O   0  0
   -5.1945   -3.0005    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  6  1  0
 12 13  2  0
 13  2  1  0
 10 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 21 14  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24894

> <plate>
PLATE 019

> <well>
A7

> <supplier_cmpd_name>
Eriodictyol

> <ctcr_id>
5391

> <supplier_cmpd_id>
T6S0232

> <smiles>
Oc1cc(O)c2C(=O)CC(Oc2c1)c3ccc(O)c(O)c3

> <pd_targets>
{RECQL,KDM4E,ALDH1A1,HPGD,APEX1,GAA,CYP3A4,POLB,ALPG,ALPL,PKM,ALOX15,HSD17B10,MAPT,TGR,MAPK1,ALPI,CYP1A1,CA12,IP6K2,CYP1A2,CA4,CA7,CYP1B1,PSMB5}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other cytosolic protein",Eraser,Oxidoreductase,Hydrolase,"Cytochrome P450",Phosphatase,Kinase,"Lysine demethylase","Cytochrome P450 family 3","Protein Kinase","Jumonji 
domain-containing","Cytochrome P450 family 3A","CMGC protein kinase group","Cytochrome P450 3A4","CMGC protein kinase MAPK family","CMGC protein kinase ERK1",Lyase,Transferase,Protease,"Cytochrome P45
0 family 1","Threonine protease","Cytochrome P450 family 1A","Cytochrome P450 family 1B","Threonine protease PBT clan","Cytochrome P450 1A1","Cytochrome P450 1B1","Threonine protease T1A subfamily"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Eicosanoid turnover","3.2.1.- Glycosidases","Cytochrome P450","2.7.1.40 Pyruvate kinases","Kinases (EC 2.7.x.x)","1.14.11.- Histone demethylases","Prostaglandin
 synthases","CYP3 family",Lipoxygenases,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily","Carbonic anhydrases","Peptidases and proteina
ses","CYP1 family","PB: Threonine (T) Peptidases","T1: Proteasome"}

> <pathway_reactome>
{Metabolism,"DNA Repair",Disease,"Metabolism of proteins","Neuronal System","Immune System","Biological oxidations","Metabolism of lipids","Base Excision Repair","Diseases of metabolism","Post-transla
tional protein modification","Metabolism of carbohydrates","Metabolism of amino acids and derivatives","Transmission across Chemical Synapses","Innate Immune System","Phase I - Functionalization of co
mpounds","Biosynthesis of specialized proresolving mediators (SPMs)","Resolution of Abasic Sites (AP sites)","Diseases of carbohydrate metabolism","Post-translational modification: synthesis of GPI-an
chored proteins","Glucose metabolism","Branched-chain amino acid catabolism","Neurotransmitter receptors and postsynaptic signal transmission","Toll-like Receptor Cascades","Phospholipid metabolism","
Ethanol oxidation","Biosynthesis of DHA-derived SPMs","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Glycogen storage diseases",Glycolysis,"Biosynthesis of DPA-derived
 SPMs","Activation of NMDA receptors and postsynaptic events","Toll Like Receptor 5 (TLR5) Cascade","Glycerophospholipid biosynthesis","Biosynthesis of D-series resolvins","PCNA-Dependent Long Patch B
ase Excision Repair","Glycogen storage disease type II (GAA)","Biosynthesis of maresins","Biosynthesis of DPAn-3 SPMs","Post NMDA receptor activation events","MyD88 cascade initiated on plasma membran
e","Synthesis of PA","Biosynthesis of maresin-like SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins","Activation of AMPK downstream of NMDARs","MAP kinase activation","MAPK targets/ Nucl
ear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated","Transport of small molecules","Cell Cycle","Reversible hydration of carbon dioxide","Cytokine Signaling in Immune system"
,"O2/CO2 exchange in erythrocytes",Mitotic,"Interferon Signaling","Erythrocytes take up carbon dioxide and release oxygen","Regulation of mitotic cell cycle","Cytochrome P450 - arranged by substrate t
ype","Interferon alpha/beta signaling","APC/C-mediated degradation of cell cycle proteins",Xenobiotics,"Endogenous sterols","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic protein
s","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","APC/C:Cdc20 mediated degradation of mitotic proteins","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation
 of the cell cycle checkpoint","Cdc20:Phospho-APC/C mediated degradation of Cyclin A"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{(+/-)-Eriodictyol,(+/)Eriodictyol,4049-38-1,4049381,Huazhongilexone,"2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one","2(3,4dihydroxyphenyl)5,7dihydroxy2,3dihydrochromen4one",MLS000877
024,"5,7,3',4'-Tetrahydroxyflavanone","5,7,3',4'Tetrahydroxyflavanone","2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chroman-4-one","2(3,4dihydroxyphenyl)5,7dihydroxychroman4one",2-(3,2(3,4-dihydroxyphenyl)-
5,4dihydroxyphenyl)5,7-dihyd,7dihyd,T6S0232,1505145,Eriodictyol,ERIODYCTOL}

> <pdid>
PD000600

> <targets>
{DNA/RNA Synthesis,Endogenous Metabolite,Influenza Virus,Keap1-Nrf2}

> <classes>
{expectorant,Anti-infection,Cell Cycle/DNA Damage,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{11095}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    6.4915   -5.2571    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15  9  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 13  1  0
 19 20  1  0
 18 21  1  0
 17 22  1  0
 16 23  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24895

> <plate>
PLATE 019

> <well>
A8

> <supplier_cmpd_name>
Agarotetrol

> <ctcr_id>
13850

> <supplier_cmpd_id>
T2O2770

> <smiles>
C1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)C(C(C(C3O)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{FT-0775804,FT0775804,"2-(2-phenylethyl)-5,6,7,8-tetrahydroxy-5,6,7,8-tetrahydrochromone","2(2phenylethyl)5,6,7,8tetrahydroxy5,6,7,8tetrahydrochromone",T2O2770,Agarotetrol}

> <pdid>
PD100253

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{13606034}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  8  6  0  0  0  0            999 V2000
    7.7000    0.3750    0.0000 Cl  0  0
    0.0007    0.0004    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 N   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 O   0  0
    5.1992    0.0004    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24896

> <plate>
PLATE 019

> <well>
A9

> <supplier_cmpd_name>
DL-2,3-Diaminopropionic acid monohydroch

> <ctcr_id>
12982

> <supplier_cmpd_id>
T4755

> <smiles>
Cl.NCC(N)C(O)=O

> <pd_targets>
{CHRM1,CYP1A2,BCHE,LEF,FFP,KDM4E,GGT1,ACHE,SLC7A10,SLC1A5,GPRC6A}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Epigenetic regulator","Unclassified protein",Transporter,"Family A G protein-coupled receptor","Cytochrome P450",Hydrolase,Protease,Transferase,Eraser,"Family C G protein-
coupled receptor","Small molecule receptor (family A GPCR)","Cytochrome P450 family 1","Metallo protease","Lysine demethylase","Monoamine receptor","Cytochrome P450 family 1A","Metallo protease MAE cl
an","Jumonji domain-containing","Acetylcholine receptor","Cytochrome P450 1A1","Metallo protease M34 family"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"G protein-coupled receptors","Cytochrome P450","Acetylcholine turnover","Chromatin modifying enzymes","SLC superfamily of solute carriers","Acetylcholine receptors (mu
scarinic)","CYP1 family","1.14.11.- Histone demethylases","SLC3 and SLC7 families of heteromeric amino acid transporters (HATs)","Orphan and other 7TM receptors","SLC7 family","Class C Orphans"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,Disease,"Transport of small molecules","Signaling by GPCR","Biological oxidations","Metabolism of lipids","Infectious disease","SLC-mediated transmembrane transport",
"GPCR ligand binding","Phase I - Functionalization of compounds","Phospholipid metabolism","Uptake and actions of bacterial toxins","Leishmania infection","Transport of inorganic cations/anions and am
ino acids/oligopeptides","GPCR downstream signalling","Class A/1 (Rhodopsin-like receptors)","Cytochrome P450 - arranged by substrate type","Glycerophospholipid biosynthesis","Uptake and function of a
nthrax toxins","Leishmania parasite growth and survival","Amino acid transport across the plasma membrane","G alpha (q) signalling events","Amine ligand-binding receptors",Xenobiotics,"Synthesis of PC
","Anti-inflammatory response favouring Leishmania parasite infection","Muscarinic acetylcholine receptors","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","LTC4-CYSLTR mediated IL4
 production"}

> <broad_targets>
{GLRA1,GRIN1,GRIN2A,GRIN2B,GRIN2C,GRIN2D,SERPINB3}

> <broad_moa>
{"glutamate receptor agonist"}

> <synonyms>
{L,54897-59-5,54897595,"2,3-diaminopropanoic acid hydrochloride","2,3diaminopropanoic acid hydrochloride","DL-2,3-Diaminopropionic acid hydrochloride","DL2,3Diaminopropionic acid hydrochloride","3-Ami
no-DL-alanine hydrochloride","3AminoDLalanine hydrochloride","DL-2,3-Diaminopropionic acid monohydrochloride","DL2,3Diaminopropionic acid monohydrochloride","2,3-Diaminopropionic acid hydrochloride","
2,3Diaminopropionic acid hydrochloride",MFCD00012884,(+-)-2,(+)2,3-Dia,3Dia,T4755,"DL-2,3-Diaminopropionic acid monohydroch"}

> <pdid>
PD002617

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{108638}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 11 10  0  0  0  0            999 V2000
    5.0987   -0.7520    0.0000 Cl  0  5
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  3
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 N   0  0
   -2.5951   -3.0031    0.0000 O   0  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
M  CHG  2   1  -1   3   1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24897

> <plate>
PLATE 019

> <well>
A10

> <supplier_cmpd_name>
1-Methylnicotinamide chloride

> <ctcr_id>
12978

> <supplier_cmpd_id>
T4853

> <smiles>
[Cl-].C[N+]1=CC=CC(=C1)C(N)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"METHYLNICOTINAMIDE CHLORID",1005-24-9,1005249,"3-Carbamyl-1-methylpyridinium chloride","3Carbamyl1methylpyridinium chloride","1-Methylnicotinamide chloride","1Methylnicotinamide chloride","Trigonell
amide chloride","3-carbamoyl-1-methylpyridin-1-ium chloride","3carbamoyl1methylpyridin1ium chloride","3-Carbamoyl-1-methylpyridinium chloride","3Carbamoyl1methylpyridinium chloride",Pyridinium,3-(amin
ocarbon,3(aminocarbon,T4853}

> <pdid>
PD050335

> <targets>
{Others,Endogenous Metabolite}

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

> <pubchem_cids>
{70495}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  8  7  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 C   0  0
    6.4992    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24898

> <plate>
PLATE 019

> <well>
A11

> <supplier_cmpd_name>
Methyl acetoacetate

> <ctcr_id>
13851

> <supplier_cmpd_id>
T4851

> <smiles>
COC(=O)CC(C)=O

> <pd_targets>
{GAA,MGAM,MGAM2,SI}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"METHYL ACETOACETATE","Methyl 3-oxobutanoate","Methyl 3oxobutanoate",105-45-3,105453,Methylacetoacetate,"Acetoacetic acid methyl ester","Methyl acetylacetate","Butanoic acid, 3-oxo-, methyl ester","B
utanoic acid, 3oxo, methyl ester","Methyl 3-oxobutyrate","Methyl 3oxobutyrate","Methyl acetylacetonate","3-Oxobutanoic aci","3Oxobutanoic aci",T4851,"Methyl acetoacetate"}

> <pdid>
PD102445

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{7757}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 10  9  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    7.7999   -1.5000    0.0000 O   0  0
    9.0992    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24899

> <plate>
PLATE 019

> <well>
B2

> <supplier_cmpd_name>
Glutaric acid

> <ctcr_id>
13804

> <supplier_cmpd_id>
T4794

> <smiles>
COC(=O)CCCC(O)=O

> <pd_targets>
{TSHR}

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

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

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

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ONOMETHYL GLUTARAT","5-Methoxy-5-oxopentanoic acid","5Methoxy5oxopentanoic acid",1501-27-5,1501275,"Monomethyl glutarate","Methyl hydrogen glutarate","mono-Methyl glutarate","monoMethyl glutarate","
monomethyl glutaric acid","Glutaric Acid Monomethyl Ester","4-Methoxycarbonylbutanoic acid","4Methoxycarbonylbutanoic acid","Glutaric acid",monom,T4764}

> <pdid>
PD124076

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{73917}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 30 29  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    7.8014   -1.5008    0.0000 C   0  0
    9.1014   -2.2508    0.0000 C   0  0
    9.1028   -3.7516    0.0000 C   0  0
    7.8042   -4.5025    0.0000 C   0  0
   10.4028   -4.5016    0.0000 C   0  0
   10.4042   -6.0025    0.0000 C   0  0
   11.7042   -6.7525    0.0000 C   0  0
   11.7056   -8.2533    0.0000 C   0  0
   13.0056   -9.0033    0.0000 C   0  0
   14.3042   -8.2525    0.0000 C   0  0
   13.0070  -10.5041    0.0000 C   0  0
   14.3070  -11.2541    0.0000 C   0  0
   14.3085  -12.7549    0.0000 C   0  0
   15.6084  -13.5049    0.0000 C   0  0
   16.9070  -12.7541    0.0000 C   0  0
   15.6099  -15.0058    0.0000 C   0  0
   16.9099  -15.7558    0.0000 C   0  0
   16.9113  -17.2566    0.0000 C   0  0
   18.2113  -18.0066    0.0000 C   0  0
   18.2127  -19.5066    0.0000 C   0  0
   19.5098  -17.2558    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24900

> <plate>
PLATE 019

> <well>
B3

> <supplier_cmpd_name>
Squalene

> <ctcr_id>
12209

> <supplier_cmpd_id>
T4749

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

> <pd_targets>
{KMT2A}

> <pathway_gtopdb>
{"Epigenetic regulator",Reader,Bromodomain}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","2.1.1.43 Histone methyltransferases (HMTs)"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX1","RUNX1 regulates genes involved in megakaryocyte differentiat
ion and platelet function"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"(E,E,E,E)-Squalene","(E,E,E,E)Squalene",Spinacen,Squalen,"Nikko Squalane EX",7683-64-9,7683649,hydrosqualene,ZINC6920409,111E024,T4749,Squalene}

> <pdid>
PD014521

> <targets>
{Endogenous Metabolite,Fungal,Reactive Oxygen Species}

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

> <pubchem_cids>
{11975273}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 20 19  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   20.7998    0.0000    0.0000 C   0  0
   22.0998    0.7500    0.0000 C   0  0
   23.3991    0.0004    0.0000 O   0  0
   22.0998    2.2500    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24901

> <plate>
PLATE 019

> <well>
B4

> <supplier_cmpd_name>
Heptanoic acid

> <ctcr_id>
11355

> <supplier_cmpd_id>
T3945

> <smiles>
CCCCCCCCCCCCCCCCCC(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"stearic acid","Octadecanoic acid",57-11-4,57114,"Stearophanic acid","n-Octadecanoic acid","nOctadecanoic acid","Cetylacetic acid","Pearl stearic","Stearex Beads",Octadecansaeure,Stearinsaeure,Vanico
l,"1-Heptadecanecarboxylic acid","1Heptadecanecarboxylic acid","Century 1240","Industrene R",Glyc,T3379,T4775,T3949,T2P2923,T4855,T2908,T6873,T4903,T3946,T3947,T3945,"Decanoic Acid","Arachidic acid","
Myristic acid","Stearic acid","Tricosanoic acid","Palmitic acid","Lauric Acid","Heptadecanoic acid","Caprylic acid","Nonanoic acid","Heptanoic acid"}

> <pdid>
PD156167

> <targets>
{"Tyrosine Phosphatase 1B"}

> <classes>
{Proteases/Proteasome}

> <pubchem_cids>
{5281}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 12 11  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 S   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 N   0  0
    7.7999    0.0000    0.0000 C   0  0
    7.7999   -1.5000    0.0000 C   0  0
    9.0992    0.7496    0.0000 O   0  0
    5.2030   -1.5008    0.0000 C   0  0
    3.9053   -2.2531    0.0000 O   0  0
    6.5032   -2.2490    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  5 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24902

> <plate>
PLATE 019

> <well>
B5

> <supplier_cmpd_name>
N-Acetyl-DL-methionine

> <ctcr_id>
13852

> <supplier_cmpd_id>
T4909

> <smiles>
CSCCC(NC(C)=O)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ACETYLDLMETHIONIN,N-Acetyl-DL-methionine,NAcetylDLmethionine,1115-47-5,1115475,Ac-DL-Met-OH,AcDLMetOH,Acetyl-DL-methionine,AcetylDLmethionine,DL-N-Acetylmethionine,DLNAcetylmethionine,"METHIONINE, N-
ACETYL-","METHIONINE, NACETYL","DL-Methionine, N-acetyl-","DLMethionine, Nacetyl","Methionine, N-acetyl-, DL-","Methionine, Nacetyl, DL",Acetylmethionin,N-ACETYL-METHIONINE,NACETYLMETHIONINE,dl-Acetyl
methionine,dlAcetylmethionine,N-acet,Nacet,T4909}

> <pdid>
PD008892

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{6180}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 20 19  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   20.7998    0.0000    0.0000 C   0  0
   22.0998    0.7500    0.0000 C   0  0
   23.3991    0.0004    0.0000 O   0  0
   22.0998    2.2500    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24903

> <plate>
PLATE 019

> <well>
B6

> <supplier_cmpd_name>
Nonanoic acid

> <ctcr_id>
11355

> <supplier_cmpd_id>
T3947

> <smiles>
CCCCCCCCCCCCCCCCCC(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"stearic acid","Octadecanoic acid",57-11-4,57114,"Stearophanic acid","n-Octadecanoic acid","nOctadecanoic acid","Cetylacetic acid","Pearl stearic","Stearex Beads",Octadecansaeure,Stearinsaeure,Vanico
l,"1-Heptadecanecarboxylic acid","1Heptadecanecarboxylic acid","Century 1240","Industrene R",Glyc,T3379,T4775,T3949,T2P2923,T4855,T2908,T6873,T4903,T3946,T3947,T3945,"Decanoic Acid","Arachidic acid","
Myristic acid","Stearic acid","Tricosanoic acid","Palmitic acid","Lauric Acid","Heptadecanoic acid","Caprylic acid","Nonanoic acid","Heptanoic acid"}

> <pdid>
PD156167

> <targets>
{"Tyrosine Phosphatase 1B"}

> <classes>
{Proteases/Proteasome}

> <pubchem_cids>
{5281}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 12 11  0  0  1  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0  2  0  0  0
    5.2000    0.0000    0.0000 N   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 C   0  0
    7.7992    0.0004    0.0000 O   0  0
    3.9031    2.2508    0.0000 C   0  0
    2.6053    3.0031    0.0000 O   0  0
    5.2032    2.9990    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  5 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24904

> <plate>
PLATE 019

> <well>
B7

> <supplier_cmpd_name>
N-Acetyl-L-leucine

> <ctcr_id>
6990

> <supplier_cmpd_id>
T4798

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

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{RESTW89,N-Acetyl-L-leucine,NAcetylLleucine,1188-21-2,1188212,acetyl-L-leucine,acetylLleucine,Ac-Leu-OH,AcLeuOH,N-Acetylleucine,NAcetylleucine,L-Acetylleucine,LAcetylleucine,"(S)-2-Acetamido-4-methylp
entanoic acid","(S)2Acetamido4methylpentanoic acid","Leucine, N-acetyl-","Leucine, Nacetyl",N-acetyl-leucine,Nacetylleucine,"Leucine, N-acetyl-, L-","Leucine, Nacetyl, L","(S)-2-Acetylamino-4-methyl-p
entanoic acid","(S)2Acetylamino4methylpentanoic acid",n-acetyl,nacetyl,T1387,T4798,Prestw-896,Acetylleucine}

> <pdid>
PD001441

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{70912}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  9 10  0  0  0  0            999 V2000
    2.7248    1.2135    0.0000 N   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  1  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  4  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24905

> <plate>
PLATE 019

> <well>
B8

> <supplier_cmpd_name>
Indole

> <ctcr_id>
13059

> <supplier_cmpd_id>
T4799

> <smiles>
N1C=CC2=C1C=CC=C2

> <pd_targets>
{CA4,CA3,CA2,CA6,CA1,TRPR}

> <pathway_gtopdb>
{Enzyme,Lyase}

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

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

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{indole,1H-Indole,1HIndole,120-72-9,120729,Indol,"2,3-Benzopyrrole","2,3Benzopyrrole",1-Benzazole,1Benzazole,Ketole,1-Azaindene,1Azaindene,Benzopyrrole,"2,3-Benzopyrole","2,3Benzopyrole","Caswell No. 
498B","Indol (German)","Indole (natural)",1-Benzo(b)pyrrole,1Benzo(b)pyrrole,1H-Benzo(b)pyrrole,1HBenzo(b)pyrrole,"FEMA No. 2593","CCRIS 4421","HSDB 599",EP,T4799,Indole}

> <pdid>
PD014419

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{798}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 20 19  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   20.7998    0.0000    0.0000 C   0  0
   22.0998    0.7500    0.0000 C   0  0
   23.3991    0.0004    0.0000 O   0  0
   22.0998    2.2500    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24906

> <plate>
PLATE 019

> <well>
B9

> <supplier_cmpd_name>
Caprylic acid

> <ctcr_id>
11355

> <supplier_cmpd_id>
T3946

> <smiles>
CCCCCCCCCCCCCCCCCC(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"stearic acid","Octadecanoic acid",57-11-4,57114,"Stearophanic acid","n-Octadecanoic acid","nOctadecanoic acid","Cetylacetic acid","Pearl stearic","Stearex Beads",Octadecansaeure,Stearinsaeure,Vanico
l,"1-Heptadecanecarboxylic acid","1Heptadecanecarboxylic acid","Century 1240","Industrene R",Glyc,T3379,T4775,T3949,T2P2923,T4855,T2908,T6873,T4903,T3946,T3947,T3945,"Decanoic Acid","Arachidic acid","
Myristic acid","Stearic acid","Tricosanoic acid","Palmitic acid","Lauric Acid","Heptadecanoic acid","Caprylic acid","Nonanoic acid","Heptanoic acid"}

> <pdid>
PD156167

> <targets>
{"Tyrosine Phosphatase 1B"}

> <classes>
{Proteases/Proteasome}

> <pubchem_cids>
{5281}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  6  5  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.8993    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24907

> <plate>
PLATE 019

> <well>
B10

> <supplier_cmpd_name>
Pyruvic acid

> <ctcr_id>
13853

> <supplier_cmpd_id>
T4804

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

> <pd_targets>
{SLC16A7,ABAT}

> <pathway_gtopdb>
{Transporter,Enzyme,"Electrochemical transporter",Transferase,"SLC superfamily of solute carriers","SLC16 family of monocarboxylate transporters"}

> <pathway_chembl>
{Enzymes,"GABA turnover"}

> <pathway_reactome>
{"Neuronal System","Transmission across Chemical Synapses","Neurotransmitter release cycle","GABA synthesis",release,"reuptake and degradation","Degradation of GABA"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Pyruvic acid","2-Oxopropanoic acid","2Oxopropanoic acid",127-17-3,127173,"2-Oxopropionic acid","2Oxopropionic acid","Pyroracemic acid","acetylformic acid","alpha-ketopropionic acid","alphaketopropio
nic acid","Propanoic acid, 2-oxo-","Propanoic acid, 2oxo","2-Ketopropionic acid","2Ketopropionic acid",2-Oxopropanoate,2Oxopropanoate,"2-oxo-propionic acid","2oxopropionic acid",2-Oxopropansaeure,2Oxo
propansaeure,2,T4804}

> <pdid>
PD010233

> <targets>
{Others,Endogenous Metabolite}

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

> <pubchem_cids>
{1060}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  4  3  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.8993    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24908

> <plate>
PLATE 019

> <well>
B11

> <supplier_cmpd_name>
Ethanolamine

> <ctcr_id>
12717

> <supplier_cmpd_id>
T4910

> <smiles>
NCCO

> <pd_targets>
{TSHR,ALDH1A1}

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

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

> <pathway_reactome>
{Disease,Metabolism,"Infectious disease","Biological oxidations","Leishmania infection","Phase I - Functionalization of compounds","Leishmania parasite growth and survival","Ethanol oxidation","Anti-i
nflammatory response favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Ethanolamine,2-aminoethanol,2aminoethanol,monoethanolamine,141-43-5,141435,colamine,Aminoethanol,2-Hydroxyethylamine,2Hydroxyethylamine,Glycinol,2-Amino-1-ethanol,2Amino1ethanol,"Ethanol, 2-amino-","
Ethanol, 2amino",Olamine,2-Aminoethan-1-ol,2Aminoethan1ol,Ethylolamine,beta-Hydroxyethylamine,betaHydroxyethylamine,2-Hydroxyethanamine,2Hydroxyethanamine,1-Amino-2-hydroxy,1Amino2hydroxy,T4910}

> <pdid>
PD006576

> <targets>
{"GABA transaminase"}

> <classes>
{Metabolism}

> <pubchem_cids>
{700}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  8  7  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 O   0  0
    7.7992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24909

> <plate>
PLATE 019

> <well>
C2

> <supplier_cmpd_name>
Caproic  acid

> <ctcr_id>
13174

> <supplier_cmpd_id>
T3944

> <smiles>
CCCCCC(O)=O

> <pd_targets>
{AKR1B1,SLC22A20,SLC22A6}

> <pathway_gtopdb>
{Enzyme,Transporter,Oxidoreductase,"Electrochemical transporter","SLC superfamily of solute carriers","SLC22 family of organic cation and anion transporters"}

> <pathway_chembl>
{Enzymes,Transporters,"1.-.-.- Oxidoreductases","SLC superfamily of solute carriers","SLC22 family of organic cation and anion transporters","Orphan or poorly characterized SLC22 family members","Orga
nic anion transporters (OATs)"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Metabolism of lipids","SLC-mediated transmembrane transport","Metabolism of steroids","Transport of bile salts and organic acids","metal ions and amine comp
ounds","Metabolism of steroid hormones","Organic cation/anion/zwitterion transport","Pregnenolone biosynthesis","Organic anion transport"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"HEXANOIC ACID","Caproic acid",142-62-1,142621,"n-Hexanoic acid","nHexanoic acid","Capronic acid","n-Caproic acid","nCaproic acid","Butylacetic acid","Hexoic acid","Pentylformic acid","n-Hexylic acid
","nHexylic acid","n-Hexoic acid","nHexoic acid","1-Hexanoic acid","1Hexanoic acid","Pentiformic acid","1-Pentanecarboxylic acid","1Pentanecarboxylic acid",T3944,"Caproic  acid"}

> <pdid>
PD156167

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{8892}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 10  9  0  0  0  0            999 V2000
    3.9000    2.2500    0.0000 N   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 O   0  0
    0.0007    0.0004    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.4992    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  2  0
  2  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24910

> <plate>
PLATE 019

> <well>
C3

> <supplier_cmpd_name>
D-(-)-Tartaric acid

> <ctcr_id>
3643

> <supplier_cmpd_id>
T4906

> <smiles>
NC(C(O)C(O)=O)C(O)=O

> <pd_targets>
{SRR,TSHR,FFP,BLM,KDM4E,CYP3A4,ALDH1A1,CYP1A2,SLC1A3,SLC1A6,SLC1A2,SLC1A1,AMPC}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Epigenetic regulator",Transporter,"Family A G protein-coupled receptor",Transferase,Eraser,"Cytochrome P450",Oxidoreductase,"Electrochemical transporter","Peptide receptor
 (family A GPCR)","Lysine demethylase","Cytochrome P450 family 3","Cytochrome P450 family 1","SLC superfamily of solute carriers","Glycohormone receptor","Jumonji domain-containing","Cytochrome P450 f
amily 3A","Cytochrome P450 family 1A","SLC01 family of amino acid transporters","Cytochrome P450 3A4","Cytochrome P450 1A1",Hydrolase}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"G protein-coupled receptors","Chromatin modifying enzymes","Cytochrome P450","SLC superfamily of solute carriers","Glycoprotein hormone receptors","1.14.11.- Histone d
emethylases","CYP3 family","CYP1 family","SLC1 family of amino acid transporters","Glutamate transporter subfamily"}

> <pathway_reactome>
{Metabolism,"Metabolism of amino acids and derivatives","Serine biosynthesis",Disease,"DNA Repair","Neuronal System","Infectious disease","DNA Double-Strand Break Repair","Metabolism of lipids","Biolo
gical oxidations","Disorders of transmembrane transporters","Transmission across Chemical Synapses","Leishmania infection","Homology Directed Repair","Biosynthesis of specialized proresolving mediator
s (SPMs)","Phase I - Functionalization of compounds","SLC transporter disorders","Neurotransmitter release cycle","Leishmania parasite growth and survival","HDR through Homologous Recombination (HRR) 
or Single Strand Annealing (SSA)","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Cytochrome P450 - arranged by substrate type","Defective SLC1A3 causes episodic ataxia 6 (EA6)","Glutamate Neu
rotransmitter Release Cycle","Defective SLC1A1 is implicated in schizophrenia 18 (SCZD18) and dicarboxylic aminoaciduria (DCBXA)","Anti-inflammatory response favouring Leishmania parasite infection","
HDR through Homologous Recombination (HRR)","Biosynthesis of maresins",Xenobiotics,"ADORA2B mediated anti-inflammatory cytokines production","Homologous DNA Pairing and Strand Exchange","Biosynthesis 
of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{}

> <broad_moa>
{antioxidant}

> <synonyms>
{"HYDROXYASPARTIC ACI","2-azanyl-3-oxidanyl-butanedioic acid","2azanyl3oxidanylbutanedioic acid",AKOS022145819,"D-Aspartic acid,3-hydroxy-, (3R)-","DAspartic acid,3hydroxy, (3R)","DL-erythro-.beta.-Hy
droxyaspartic acid","DLerythro.beta.Hydroxyaspartic acid",MCULE-9532787420,MCULE9532787420,NSC-119128,NSC119128,NSC-119129,NSC119129,NSC-139979,NSC139979,NSC-158204,NSC158204,NSC-158205,NSC158205,NSC-
618260,NSC618260,SDCCGMLS-0066971.,SDCCGMLS0066971.,T5059,T4906,501000,"L(+)-Tartaric acid","D-(-)-Tartaric acid","d,l-threo-3-HYDROXYASPARTIC ACID"}

> <pdid>
PD002539

> <targets>
{}

> <classes>
{"L-aspartate beta-carboxylase inhibitor"}

> <pubchem_cids>
{5425}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  9  7  0  0  0  0            999 V2000
   10.2999    1.1254    0.0000 K   0  3
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 O   0  5
    7.7992    0.0004    0.0000 O   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
M  CHG  2   1   1   8  -1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24911

> <plate>
PLATE 019

> <well>
C4

> <supplier_cmpd_name>
Potassium sorbate

> <ctcr_id>
13237

> <supplier_cmpd_id>
T4807

> <smiles>
[K+].C\C=C\C=C\C([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"POTASSIUM SORBATE",24634-61-5,24634615,"Sorbic acid potassium salt","Potassium 2,4-hexadienoate","Potassium 2,4hexadienoate",590-00-1,590001,"Potassium (E,E)-sorbate","Potassium (E,E)sorbate","potas
sium (2E,4E)-hexa-2,4-dienoate","potassium (2E,4E)hexa2,4dienoate","Potassium (E,E)-hexa-2,4-dienoate","Potassium (E,E)hexa2,4dienoate",UNII-1VPU26JZZ4,UNII1VPU26JZZ4,"Potassium (E",E)-2,E)2,4-,4,T480
7,"Potassium sorbate"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{23676745}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  9  8  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 N   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.4992    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24912

> <plate>
PLATE 019

> <well>
C5

> <supplier_cmpd_name>
DL-Leucine

> <ctcr_id>
7979

> <supplier_cmpd_id>
T4772

> <smiles>
CC(C)CC(N)C(O)=O

> <pd_targets>
{SLC7A5,LMNA}

> <pathway_gtopdb>
{Transporter,"Electrochemical transporter","SLC superfamily of solute carriers","SLC03 and SLC07 families of heteromeric amino acid transporters (HATs)","SLC07 Cationic amino acid transporter/glycopro
tein-associated family","Other nuclear protein"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC3 and SLC7 families of heteromeric amino acid transporters (HATs)","SLC7 family"}

> <pathway_reactome>
{"Transport of small molecules","SLC-mediated transmembrane transport","Transport of inorganic cations/anions and amino acids/oligopeptides","Amino acid transport across the plasma membrane","Cell Cyc
le",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{BCAT1,BCAT2,LARS,LARS2,LCMT1,LCMT2}

> <broad_moa>
{}

> <synonyms>
{DL-Leucine,DLLeucine,328-39-2,328392,H-DL-Leu-OH,HDLLeuOH,"2-Amino-4-methylpentanoic acid","2Amino4methylpentanoic acid","Leucine, DL-","Leucine, DL",(RS)-Leucine,(RS)Leucine,(+-)-Leucine,(+)Leucine,
MFCD00063087,(+/-)-Leucine,(+/)Leucine,NSC46709,CHEBI:25017,L-Leucine-d10,LLeucined10,"DL-Leucine, 99+","DLLeucine, 99+",DL-LEUCINE-2-D1,DLLEUCINE2D1,25322-63-8,25322638,L-Leucine-15N,LLeucine15N,D-Le
ucine-2-d1,DLeucine2d1,DL-,DL,T3O2749,T4772,L-Leucine}

> <pdid>
PD008452

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5255803,857}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 12 11  0  0  0  0            999 V2000
    7.7999   -1.5000    0.0000 N   0  0
    7.7999    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 N   0  0
    0.0007    0.0004    0.0000 O   0  0
    9.0999    0.7500    0.0000 C   0  0
    9.0999    2.2500    0.0000 O   0  0
   10.3992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  2 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24913

> <plate>
PLATE 019

> <well>
C6

> <supplier_cmpd_name>
L-Citrulline

> <ctcr_id>
2750

> <supplier_cmpd_id>
T4813

> <smiles>
NC(CCCNC(N)=O)C(O)=O

> <pd_targets>
{NOS1,NOS2,ALDH1A1,FFP,GPRC6A}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase,Transferase,"Membrane receptor","Family C G protein-coupled receptor"}

> <pathway_chembl>
{Enzymes,"L-Arginine turnover","Nitric oxide synthases",Receptors,"G protein-coupled receptors","Orphan and other 7TM receptors","Class C Orphans"}

> <pathway_reactome>
{Hemostasis,Disease,Metabolism,"Platelet homeostasis","Infectious disease","Biological oxidations","Nitric oxide stimulates guanylate cyclase","Infection with Mycobacterium tuberculosis","Phase I - Fu
nctionalization of compounds","Response of Mtb to phagocytosis","Ethanol oxidation","Suppression of phagosomal maturation","Inhibition of nitric oxide production","Signal Transduction","Signaling by G
PCR","GPCR downstream signalling","G alpha (q) signalling events"}

> <broad_targets>
{ASS1,DDAH1,DDAH2,GPRC6A,NOS1,NOS2,NOS3,OTC,PADI1,PADI2,PADI3,PADI4,PADI6}

> <broad_moa>
{"nitric oxide stimulant"}

> <synonyms>
{DL-Citrulline,DLCitrulline,627-77-0,627770,"2-Amino-5-ureidopentanoic acid","2Amino5ureidopentanoic acid",Citrullin,"DL-2-Amino-5-ureidovaleric acid","DL2Amino5ureidovaleric acid","2-amino-5-(carbamo
ylamino)pentanoic acid","2amino5(carbamoylamino)pentanoic acid",citrulina,H-D-Orn(carbamoyl)-OH,HDOrn(carbamoyl)OH,"CITRULLINE, (DL)","citrulline (DL-form)","citrulline (DLform)",Ornithine,N5-carbamoy
l-,N5carbamoyl,T4813,T2931,NSC27425,1500855,L-Citrulline,Citrulline,CITRULLINE}

> <pdid>
PD001552

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{833,25244873}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  6  5  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 C   0  0
    3.8993    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24914

> <plate>
PLATE 019

> <well>
C7

> <supplier_cmpd_name>
2,3-Butanedione

> <ctcr_id>
13257

> <supplier_cmpd_id>
T4774

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

> <pd_targets>
{THPO,IMPA1,CHRM1,TSHR,NFO}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,"Membrane receptor",Hydrolase,"Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","Monoamine receptor","Gl
ycohormone receptor","Acetylcholine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Inositol phosphate turnover","G protein-coupled receptors","Inositol monophosphatase","Acetylcholine receptors (muscarinic)","Glycoprotein hormone receptors"}

> <pathway_reactome>
{Hemostasis,Metabolism,"Signal Transduction",Disease,"Platelet activation","signaling and aggregation","Inositol phosphate metabolism","Signaling by GPCR","Infectious disease","Platelet Aggregation (P
lug Formation)","Synthesis of IP2",IP,"and Ins in the cytosol","GPCR ligand binding","Leishmania infection","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","Amine liga
nd-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Muscarinic acetylcholine receptors","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{FT0663924,"2,3-butanedione","2,3butanedione",diacetyl,biacetyl,"Butane-2,3-dione","Butane2,3dione",431-03-8,431038,dimethylglyoxal,Butanedione,"2,3-diketobutane","2,3diketobutane","Dimethyl glyoxal",
"dimethyl diketone","2,3-Butadione","2,3Butadione","2,3-dioxobutane","2,3dioxobutane",butadione,"Glyoxal, dimethyl-","Glyoxal, dimethyl","2,3-butandione","2,3butandione",Diacetyl,T4774,"2,3-Butanedion
e"}

> <pdid>
PD015232

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{650}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  9  9  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  3
  9  2  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24915

> <plate>
PLATE 019

> <well>
C8

> <supplier_cmpd_name>
4-Methylcatechol

> <ctcr_id>
13263

> <supplier_cmpd_id>
T4779

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

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{METHYLCATECHO,4-Methylcatechol,4Methylcatechol,452-86-8,452868,"4-methylbenzene-1,2-diol","4methylbenzene1,2diol","3,4-Dihydroxytoluene","3,4Dihydroxytoluene",Homocatechol,p-Methylcatechol,pMethylcat
echol,"4-Methyl-1,2-benzenediol","4Methyl1,2benzenediol",4-METHYLPYROCATECHOL,4METHYLPYROCATECHOL,Homopyrocatechol,"1,2-Dihydroxy-4-methylbenzene","1,2Dihydroxy4methylbenzene",p-Methylpyrocatechol,pMe
thylpyrocatechol,Toluene-3,Toluene3,4-d,4d,T4779}

> <pdid>
PD006950

> <targets>
{"Catechol 2",3-Dioxygenase}

> <classes>
{Others}

> <pubchem_cids>
{9958}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 13 13  0  0  0  0            999 V2000
    2.5909   -6.0056    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1887   -6.0105    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13  8  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24917

> <plate>
PLATE 019

> <well>
C10

> <supplier_cmpd_name>
Hippuric acid

> <ctcr_id>
13854

> <supplier_cmpd_id>
T4815

> <smiles>
OC(=O)CNC(=O)C1=CC=CC=C1

> <pd_targets>
{LMNA,SLC22A6,SLC22A8}

> <pathway_gtopdb>
{"Other nuclear protein",Transporter,"Electrochemical transporter","SLC superfamily of solute carriers","SLC22 family of organic cation and anion transporters"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC22 family of organic cation and anion transporters","Organic anion transporters (OATs)"}

> <pathway_reactome>
{"Cell Cycle","Transport of small molecules",Mitotic,"SLC-mediated transmembrane transport","M Phase","Transport of bile salts and organic acids","metal ions and amine compounds","Mitotic Metaphase an
d Anaphase","Organic cation/anion/zwitterion transport","Mitotic Anaphase","Organic anion transport","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"Hippuric acid","2-Benzamidoacetic acid","2Benzamidoacetic acid",495-69-2,495692,N-Benzoylglycine,NBenzoylglycine,"Glycine, N-benzoyl-","Glycine, Nbenzoyl",Benzoylglycine,"Benzamidoacetic acid",hippu
rate,"Benzoylaminoacetic acid",Hippursaeure,"Phenylcarbonylaminoacetic acid",Benzamidoessigsaeure,Benzoylam,T4815}

> <pdid>
PD014558

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{464}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 10  9  0  0  1  0            999 V2000
    0.0007    0.0004    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0  1  0  0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0  2  0  0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0  1  0  0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  6
  5  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24918

> <plate>
PLATE 019

> <well>
C11

> <supplier_cmpd_name>
D-(-)-Ribose

> <ctcr_id>
6136

> <supplier_cmpd_id>
T4786

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

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{88673-EP2275417A2,88673EP2275417A2,88673-EP2284162A2,88673EP2284162A2,88673-EP2284163A2,88673EP2284163A2,88673-EP2301533A1,88673EP2301533A1,88673-EP2301919A1,88673EP2301919A1,88673-EP2305825A1,88673E
P2305825A1,DL-Xylose,DLXylose,aldehydo-D-xylose,aldehydoDxylose,(D)-XYLOSE,(D)XYLOSE,"(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal","(2R,3S,4R)2,3,4,5tetrahydroxypentanal",(+)-Xylose,(+)Xylose,D-xylo-pento
se,Dxylopentose,"Xylose (VAN)",41247-05-6,41247056,"FEMA N",T4786,T4882,T2S0461,T0032,1300048,D-(-)-Ribose,DL-Arabinose,D-Arabinose,XYLOSE}

> <pdid>
PD144372

> <targets>
{}

> <classes>
{"diagnostic aid"}

> <pubchem_cids>
{644160}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  8  7  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 N   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.4992    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24919

> <plate>
PLATE 019

> <well>
D2

> <supplier_cmpd_name>
N-Acetylglycine

> <ctcr_id>
13855

> <supplier_cmpd_id>
T4822

> <smiles>
CC(=O)NCC(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ACETYLGLYCIN,N-ACETYLGLYCINE,NACETYLGLYCINE,543-24-8,543248,"Aceturic acid","2-Acetamidoacetic acid","2Acetamidoacetic acid","Acetamidoacetic acid",Ac-Gly-OH,AcGlyOH,Acetylglycine,"Glycine, N-acetyl-
","Glycine, Nacetyl","Acetylaminoacetic acid","ACETYLAMINO-ACETIC ACID","ACETYLAMINOACETIC ACID",Acetylglycocoll,"Ethanoylaminoethanoic acid",Acetyl-gl,Acetylgl,T4822,N-Acetylglycine}

> <pdid>
PD007697

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{10972}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  6  5  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.1992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24920

> <plate>
PLATE 019

> <well>
D3

> <supplier_cmpd_name>
3-Methyl-2-buten-1-ol

> <ctcr_id>
13856

> <supplier_cmpd_id>
T4747

> <smiles>
CC(C)=CCO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{METHYL2BUTEN1O,3-METHYL-2-BUTEN-1-OL,3METHYL2BUTEN1OL,Prenol,3-Methylbut-2-en-1-ol,3Methylbut2en1ol,556-82-1,556821,"3,3-Dimethylallyl alcohol","3,3Dimethylallyl alcohol","2-Buten-1-ol, 3-methyl-","2
Buten1ol, 3methyl","Prenyl alcohol",3-Methyl-2-butenol,3Methyl2butenol,"Dimethylallyl alcohol","3-Methyl-2-butenyl alcohol","3Methyl2butenyl alcohol",3-Methyl-2-butene-1-ol,3Methyl2butene1ol,3-Meth,3M
eth,T4747,3-Methyl-2-buten-1-ol}

> <pdid>
PD144390

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{11173}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  6  5  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.1992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24921

> <plate>
PLATE 019

> <well>
D4

> <supplier_cmpd_name>
Glycerol

> <ctcr_id>
12159

> <supplier_cmpd_id>
T4776

> <smiles>
OCC(O)CO

> <pd_targets>
{LMNA,ALDH1A1,PPARD}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,"Transcription factor",Oxidoreductase,"Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group C","Nuclear hormone receptor
 subfamily 1 group C member 2"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1C. Peroxisome proliferator-activated receptors"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,Mitotic,"Biological oxidations","The citric acid (TCA) cycle and respiratory electron transport","M Phase","Phase I - Functionalization of compounds","Pyruvate metabolism and 
Citric Acid (TCA) cycle","Mitotic Metaphase and Anaphase","Ethanol oxidation","Pyruvate metabolism","Mitotic Anaphase","Regulation of pyruvate dehydrogenase (PDH) complex","Nuclear Envelope (NE) Reass
embly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{glycerol,glycerin,56-81-5,Glycerine,"1,2,3-Propanetriol","PROPANE-1,2,3-TRIOL","Glycyl alcohol",Trihydroxypropane,Glyceritol,Propanetriol,Osmoglyn,"1,2,3-trihydroxypropane",Grocolene,Glysanin,Glyrol,
"Glycerin, synthetic",Polyglycerine,Polyglycerol,Dagralax,Ophthalgan,Vitrosupos,"Glycerin, anhydrous","Synthetic glycerin","Synthetic glycerine",Optim,Moon,Star,"Glycerin mist","Incorporation factor",
"Glycerin (mist)",Glycerinum,"90 Technical glycerine","Glycerine mist","Citifluor AF 2",Glycerolum,Bulbold,Cristal,"Glicerina (DCIT)","Caswell No. 469","Propanetriol (VAN)","Glycerin base","FEMA No. 2
525","Glicerol (INN-Spanish)","Glycerolum (INN-Latin)",25618-55-7,"Clyzerin, wasserfrei","Pricerine 9091","Clyzerin, wasserfrei (German)","Emery 916","CCRIS 2295","HSDB 492","EPA Pesticide Chemical Co
de 063507",UNII-PDC6A3C0OX,"Collyrium Fresh-Eye Drops","Glycerol solution",AI3-00091,"NSC 9230",MFCD00004722,"BRN 0635685",IFP,"Monoctanoin Component D",PDC6A3C0OX,"1,2,3-trihydroxypropanol","Pentriox
ido sulfurico glycerincol",CHEBI:17754,"Glycerin anhydrous",NSC9230,"Glycerol polymer","Glycerol (INN)",NSC-9230,8043-29-6,NCGC00090950-03,Polyglycerin,(2-13C)glycerol,DSSTox_CID_662,rac-Glycerol-1-13
C,DSSTox_RID_75717,DSSTox_GSID_20663,GLYCEROL-2-D1,"Glycerin (JAN)","Glycerol, 99+, extra pure","Unigly G 2","Unigly G 6","Glycerol; Propane-1,2,3-Triol","(1,2,3-13C3)glycerol","Glycerol, 99.6, ACS re
agent",Glicerina,Glicerol,"Glycerol, 99+, pure, synthetic","1,2,3-PROPANETRIOL, HOMOPOLYMER","Glycerol, ACS reagent, >=99.5","Glyceol Opthalgan","Glycerol, 99.5+, for spectroscopy","Glycerin - mist","
Glycerin, natural","Tegin M",CAS-56-81-5,"Glycerol, polymers",GOL,"Mackstat H 66",98292-00-3,"WURCS=2.0/1,1,0/(h2h)/1/","PGL 300","PGL 500","PGL 700","1,2,3-Propane-1,1,2,3,3-d5-triol","Glycerin (USP:
JAN)","HL 80","Glycerol, pure, 83.5-88.5 wt aqueous solution",RG-S,"EINECS 200-289-5","Glycerol, for analysis, 86-88 wt aqueous solution",UNII-F92TF92VBF,alditol,"Glycerin - mist, Respirable",Neutrace
tt,Glyceol,Glyzerin,Oelsuess,"glycerine usp","glycerol group","Artifical tears",UNII-522DM106CR,C3H8O3,D-glycerol,L-glycerol,Tryhydroxypropane,"Organic Glycerin","Organic Glycerine","Glycerin,anhydrou
s","Glycerine (crude)","Polyhydric alcohols","1,3-Propanetriol","Glycerol, ultrapure","Glycerin USP grade","Glycerine 96","Glycerol 85","Glycerin 99.5","Glycerine 96 USP","1,3-Trihydroxypropane","90 T
echnical glycerin","Emery 912",PubChem16092,ACMC-20akt3,"E 422","Glycerin (JP17/USP)","Glycerin 99.5 USP","Glycerol-1,2,3-3H","Glycerine 99.7 USP",bmse000184,bmse000807,bmse000856,CHEMBL692,MolMap_000
024,"EC 200-289-5","EC 607-759-2","Glycerol, >=99.5","Glycerol, biochemical grade","Glycerin Reagent Grade ACS","WLN: Q1YQ1Q",(O)CC(O)CO,F92TF92VBF,"Glycerine (Fragrance Grade)","2-hydroxylpropane-1,3
-diol","Glycerol, LR, >=98","Glycerol, analytical standard","4-01-00-02751 (Beilstein Handbook Reference)","Glycerol, Cell Culture Grade","Glycerin, concentrated (JAN)","Glycerol min 98, anhydrous","C
oncentrated glycerin (JP17)","Glycerol 3 M solution, 3 M","Glycerol, >=99 (GC)","M 314429",GTPL5195,"INS NO.422","QSPL 181",DTXSID9020663,"Glycerol, AR, >=99.5",CHEBI:17522,"Glycerol, >99, FCC, FG","G
lycerol, technical grade, 95","Glycerol, ultrapure, HPLC Grade",INS-422,2w97,"Glycerol, ACS reagent, 99.5","Glycerol, Molecular Biology Grade",522DM106CR,Pharmakon1600-01300020,ZINC895048,"Glycerol, V
etec(TM) reagent grade","Glycerol solution, 86-89 (T)",HY-B1659,"Glycerine 912 (96 CP/USP)",Tox21_111043,Tox21_202077,Tox21_300144,c0066,"Glycerol, BioXtra, >=99 (GC)","Glycerol, ReagentPlus(R), >=99"
,NSC759633,s2766,STL199174,AKOS000120102,CS-6964,DB09462,"Glycerol, USP, 99.0-101.0",MCULE-6349111826,NSC-759633,"GLYCERIN; PROPANE-1,2,3-TRIOL","Glycerolglycerin; Propane-1,2,3-Triol","PZN 7474853","
Glycerol, SAJ first grade, >=98.0",NCGC00090950-01,NCGC00090950-02,NCGC00090950-04,NCGC00090950-05,NCGC00253975-01,NCGC00259626-01,BP-31039,E422,"Glycerol, for molecular biology, >=99","Glycerol, JIS 
special grade, >=99.0","Glycerol, Vetec(TM) reagent grade, 99","Glycerin, meets USP testing specifications",32-EP2269610A2,32-EP2269978A2,32-EP2269985A2,32-EP2269991A2,32-EP2269994A1,32-EP2269996A1,32
-EP2270001A1,32-EP2270002A1,32-EP2270004A1,32-EP2270007A1,32-EP2270008A1,32-EP2270011A1,32-EP2270895A2,32-EP2272510A1,32-EP2272516A2,32-EP2272537A2,32-EP2272822A1,32-EP2272825A2,32-EP2272827A1,32-EP22
72834A1,32-EP2272972A1,32-EP2272973A1,32-EP2275105A1,32-EP2275413A1,32-EP2275414A1,32-EP2275417A2,32-EP2275419A2,32-EP2275420A1,32-EP2277565A2,32-EP2277566A2,32-EP2277567A1,32-EP2277568A2,32-EP2277569
A2,32-EP2277570A2,32-EP2277861A1,32-EP2277865A1,32-EP2277867A2,32-EP2277872A1,32-EP2277898A2,32-EP2278637A1,32-EP2279741A2,32-EP2279750A1,32-EP2280002A1,32-EP2280003A2,32-EP2280005A1,32-EP2280008A2,32
-EP2280010A2,32-EP2280011A1,32-EP2280014A2,32-EP2281563A1,32-EP2281823A2,32-EP2281899A2,32-EP2283811A1,32-EP2283898A1,32-EP2284146A2,32-EP2284147A2,32-EP2284149A1,32-EP2284150A2,32-EP2284151A2,32-EP22
84152A2,32-EP2284153A2,32-EP2284155A2,32-EP2284156A2,32-EP2284157A1,32-EP2284160A1,32-EP2284162A2,32-EP2284163A2,32-EP2284164A2,32-EP2284165A1,32-EP2284178A2,32-EP2284179A2,32-EP2286812A1,32-EP2287140
A2,32-EP2287147A2,32-EP2287148A2,32-EP2287150A2,32-EP2287152A2,32-EP2287156A1,32-EP2287167A1,32-EP2287168A2,32-EP2289510A1,32-EP2289518A1,32-EP2289871A1,32-EP2289879A1,32-EP2289883A1,32-EP2289884A1,32
-EP2289890A1,32-EP2289892A1,32-EP2292227A2,32-EP2292228A1,32-EP2292231A1,32-EP2292234A1,32-EP2292280A1,32-EP2292590A2,32-EP2292593A2,32-EP2292612A2,32-EP2292615A1,32-EP2292617A1,32-EP2292622A1,32-EP22
95053A1,32-EP2295402A2,32-EP2295406A1,32-EP2295409A1,32-EP2295410A1,32-EP2295411A1,32-EP2295417A1,32-EP2295418A1,32-EP2295419A2,32-EP2295424A1,32-EP2295426A1,32-EP2295427A1,32-EP2295429A1,32-EP2295434
A2,32-EP2295437A1,32-EP2295438A1,32-EP2295439A1,32-EP2295550A2,32-EP2298312A1,32-EP2298313A1,32-EP2298415A1,32-EP2298732A1,32-EP2298734A2,32-EP2298746A1,32-EP2298750A1,32-EP2298764A1,32-EP2298765A1,32
-EP2298766A1,32-EP2298770A1,32-EP2298772A1,32-EP2298775A1,32-EP2298828A1,32-EP2301534A1,32-EP2301536A1,32-EP2301538A1,32-EP2301627A1,32-EP2301912A2,32-EP2301913A1,32-EP2301914A1,32-EP2301916A2,32-EP23
01919A1,32-EP2301929A1,32-EP2301931A1,32-EP2301933A1,32-EP2301935A1,32-EP2301937A1,32-EP2301939A1,32-EP2301941A1,32-EP2302015A1,32-EP2305243A1,32-EP2305250A1,32-EP2305633A1,32-EP2305636A1,32-EP2305637
A2,32-EP2305643A1,32-EP2305648A1,32-EP2305651A1,32-EP2305657A2,32-EP2305662A1,32-EP2305668A1,32-EP2305669A1,32-EP2305674A1,32-EP2305677A1,32-EP2305682A1,32-EP2305825A1,32-EP2308812A2,32-EP2308832A1,32
-EP2308838A1,32-EP2308839A1,32-EP2308840A1,32-EP2308847A1,32-EP2308851A1,32-EP2308854A1,32-EP2308855A1,32-EP2308857A1,32-EP2308861A1,32-EP2308863A1,32-EP2308865A1,32-EP2308872A1,32-EP2308873A1,32-EP23
08875A1,32-EP2308879A1,32-EP2308883A1,32-EP2308960A1,32-EP2311451A1,32-EP2311455A1,32-EP2311796A1,32-EP2311797A1,32-EP2311798A1,32-EP2311799A1,32-EP2311806A2,32-EP2311807A1,32-EP2311809A1,32-EP2311824
A1,32-EP2311825A1,32-EP2311827A1,32-EP2311829A1,32-EP2311831A1,32-EP2311836A1,32-EP2311837A1,32-EP2311842A2,32-EP2314295A1,32-EP2314571A2,32-EP2314576A1,32-EP2314577A1,32-EP2314584A1,32-EP2314588A1,32
-EP2314590A1,32-EP2314591A1,32-EP2316450A1,32-EP2316452A1,32-EP2316457A1,32-EP2316458A1,32-EP2316459A1,32-EP2316470A2,32-EP2316825A1,32-EP2316826A1,32-EP2316827A1,32-EP2316828A1,32-EP2316829A1,32-EP23
16831A1,32-EP2316832A1,32-EP2316833A1,32-EP2316834A1,32-EP2316835A1,32-EP2316836A1,32-EP2371802A1,32-EP2373603A1,32-EP2374454A1,32-EP2374792A1,32-EP2377842A1,32-EP2380872A1,599-EP2269996A1,599-EP22701
01A1,599-EP2270505A1,599-EP2272847A1,599-EP2275417A2,599-EP2284162A2,599-EP2284163A2,599-EP2284169A1,599-EP2284170A1,599-EP2284172A1,599-EP2284178A2,599-EP2284179A2,599-EP2287161A1,599-EP2287162A1,599
-EP2289892A1,599-EP2292227A2,599-EP2295410A1,599-EP2295433A2,599-EP2301939A1,599-EP2305660A1,599-EP2305825A1,599-EP2308861A1,599-EP2308867A2,599-EP2308870A2,599-EP2311494A1,599-EP2311815A1,599-EP23118
24A1,599-EP2311835A1,599-EP2311840A1,599-EP2311842A2,599-EP2374783A1,599-EP2377841A1,599-EP2377842A1,599-EP2380568A1,650-EP2269978A2,650-EP2269985A2,650-EP2269991A2,650-EP2272817A1,650-EP2272848A1,650
-EP2272849A1,650-EP2274983A1,650-EP2275102A1,650-EP2275417A2,650-EP2275469A1,650-EP2277848A1,650-EP2277861A1,650-EP2277877A1,650-EP2277879A1,650-EP2277880A1,650-EP2277881A1,650-EP2280002A1,650-EP22841
50A2,650-EP2284151A2,650-EP2284152A2,650-EP2284153A2,650-EP2284155A2,650-EP2284156A2,650-EP2284162A2,650-EP2284163A2,650-EP2284164A2,650-EP2284166A1,650-EP2284169A1,650-EP2287140A2,650-EP2287148A2,650
-EP2287150A2,650-EP2287152A2,650-EP2287155A1,650-EP2287158A1,650-EP2287160A1,650-EP2287161A1,650-EP2287162A1,650-EP2287165A2,650-EP2287166A2,650-EP2287167A1,650-EP2287940A1,650-EP2289868A1,650-EP22898
71A1,650-EP2289965A1,650-EP2292227A2,650-EP2292233A2,650-EP2292590A2,650-EP2292593A2,650-EP2292597A1,650-EP2292610A1,650-EP2292611A1,650-EP2292620A2,650-EP2292630A1,650-EP2295055A2,650-EP2295414A1,650
-EP2295415A1,650-EP2295416A2,650-EP2295419A2,650-EP2295422A2,650-EP2295426A1,650-EP2295427A1,650-EP2295433A2,650-EP2295438A1,650-EP2298305A1,650-EP2298731A1,650-EP2298732A1,650-EP2298735A1,650-EP22987
48A2,650-EP2298762A2,650-EP2298767A1,650-EP2298769A1,650-EP2298770A1,650-EP2301534A1,650-EP2301536A1,650-EP2301538A1,650-EP2301540A1,650-EP2301912A2,650-EP2301913A1,650-EP2301914A1,650-EP2301916A2,650
-EP2301938A1,650-EP2301983A1,650-EP2305033A1,650-EP2305243A1,650-EP2305625A1,650-EP2305637A2,650-EP2305654A1,650-EP2305668A1,650-EP2305673A1,650-EP2308510A1,650-EP2308562A2,650-EP2308832A1,650-EP23088
38A1,650-EP2308857A1,650-EP2308861A1,650-EP2308862A1,650-EP2308863A1,650-EP2308866A1,650-EP2308878A2,650-EP2308926A1,650-EP2309564A1,650-EP2311451A1,650-EP2311453A1,650-EP2311455A1,650-EP2311464A1,650
-EP2311796A1,650-EP2311797A1,650-EP2311798A1,650-EP2311799A1,650-EP2311806A2,650-EP2311814A1,650-EP2311821A1,650-EP2311823A1,650-EP2311832A1,650-EP2311833A1,650-EP2311834A1,650-EP2311840A1,650-EP23118
42A2,650-EP2314295A1,650-EP2314575A1,650-EP2314580A1,650-EP2314582A1,650-EP2314584A1,650-EP2314587A1,650-EP2316450A1,650-EP2316452A1,650-EP2316470A2,650-EP2316832A1,650-EP2316833A1,650-EP2371809A1,650
-EP2371811A2,650-EP2372017A1,650-EP2374787A1,650-EP2374790A1,650-EP2374895A1,650-EP2377848A1,650-EP2380568A1,E-422,FT-0626742,FT-0669018,FT-0697060,G0316,"Glycerol, ultrapure, Spectrophotometric Grade
","Glycerol, ReagentPlus(R), >=99.0 (GC)","Glycerol, spectrophotometric grade, >=99.5",3114-EP2284146A2,3114-EP2284147A2,3114-EP2295399A2,C00116,D00028,81753-EP2275417A2,81753-EP2284162A2,81753-EP2284
163A2,81753-EP2305687A1,A831186,"Glycerol solution, puriss. p.a., 86-89 (T)","Glycerol, tested according to Ph.Eur., anhydrous",Q132501,BRD-K73866522-001-02-6,"Glycerol-Gelatine, for mounting (histoch
emical slides)",F0001-1470,8DFDFCD7-1ED2-4373-845E-054F5AD00089,"UNII-VFU0OU98LO component PEDCQBHIVMGVHV-UHFFFAOYSA-N","Glycerin, United States Pharmacopeia (USP) Reference Standard","Glycerin, Pharm
aceutical Secondary Standard; Certified Reference Material","Glycerol, 99.5, for molecular biology, DNAse, RNAse and Protease free","Glycerol, BioUltra, for molecular biology, anhydrous, >=99.5 (GC)",
"Glycerol, p.a., ACS reagent, reag. ISO, reag. Ph. Eur., 98.0-101.0","Glycerol, puriss. p.a., ACS reagent, anhydrous, dist., >=99.5 (GC)",152558-61-7,30748-15-3,T4776,Glycerol}

> <pdid>
PD006499

> <targets>
{"Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{753}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 12 11  0  0  1  0            999 V2000
    0.0007    0.0004    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0  1  0  0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0  2  0  0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0  2  0  0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 O   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0992    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  6
  5  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24922

> <plate>
PLATE 019

> <well>
D5

> <supplier_cmpd_name>
D-(-)-Fructose

> <ctcr_id>
13845

> <supplier_cmpd_id>
T4823

> <smiles>
OC[C@@H](O)[C@H](O)[C@H](O)C(=O)CO

> <pd_targets>
{AMPC}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{PYGL}

> <broad_moa>
{"phosphorylase inhibitor"}

> <synonyms>
{()TAGATOS,87-81-0,87810,"(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one","(3S,4S,5R)1,3,4,5,6pentahydroxyhexan2one",lyxo-2-Hexulose,lyxo2Hexulose,d-lyxo-hexulose,dlyxohexulose,17598-81-1,17598811,keto-
D-tagatose,ketoDtagatose,D(-)-Tagatose,D()Tagatose,"Tagatose (NF)",UNII-T7A20Y888Y,UNIIT7A20Y888Y,D-(-)-Tagatose,D-lyxo-hex-2-ulose,Dlyxohex2ulose,MFCD00134449,CHEBI:47693,T7A20Y888Y,Fructon,So,T4823,
T4723,D-(-)-Fructose}

> <pdid>
PD002519

> <targets>
{others}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{92092}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 23 24  0  0  1  0            999 V2000
    5.1969   -5.0977    0.0000 O   0  0
    6.0788   -3.8843    0.0000 C   0  0
    5.4705   -2.5151    0.0000 C   0  0  1  0  0  0
    4.0029   -2.2051    0.0000 O   0  0
    3.8994   -0.7453    0.0000 C   0  0  1  0  0  0
    3.8977    0.7556    0.0000 C   0  0
    4.7629    1.2571    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3032    3.7490    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
    5.2138   -0.1017    0.0000 C   0  0  1  0  0  0
    5.4032    0.8802    0.0000 O   0  0
    6.2189   -1.2151    0.0000 C   0  0  2  0  0  0
    7.7105   -1.0564    0.0000 O   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  6
  6  7  1  0
  5  8  1  0
  9  8  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  1
 12 13  1  0
 11 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  1
 16 18  1  0
 18  9  1  0
 18 19  1  6
  5 20  1  0
 20 21  1  1
 20 22  1  0
 22  3  1  0
 22 23  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24923

> <plate>
PLATE 019

> <well>
D6

> <supplier_cmpd_name>
Sucrose

> <ctcr_id>
13858

> <supplier_cmpd_id>
T4733

> <smiles>
OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{ACTA1,ATOX1,C22orf28,LYZ}

> <broad_moa>
{}

> <synonyms>
{sucrose,57-50-1,57501,saccharose,"Cane sugar","Table sugar","White sugar",D-Sucrose,DSucrose,sugar,Rohrzucker,Saccharum,"Granulated sugar",Amerfand,Amerfond,Microse,"Beet sugar","Rock candy","Confect
ioner's sugar","Sucrose, dust","Sucrose, pure",D(+)-Saccharose,D(+)Saccharose,T4733,Sucrose}

> <pdid>
PD009029

> <targets>
{Others,Endogenous Metabolite}

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

> <pubchem_cids>
{5988}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  5  3  0  0  0  0            999 V2000
    5.1000    1.1254    0.0000 Cl  0  0
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 N   0  0
    2.5993    0.0004    0.0000 C   0  0
    1.3000    2.2500    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24924

> <plate>
PLATE 019

> <well>
D7

> <supplier_cmpd_name>
Trimethylamine hydrochloride

> <ctcr_id>
13859

> <supplier_cmpd_id>
T4827

> <smiles>
Cl.CN(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Trimethylamine hydrochloride",593-81-7,593817,"TRIMETHYLAMMONIUM CHLORIDE","N,N-dimethylmethanamine hydrochloride","N,Ndimethylmethanamine hydrochloride","Trimethylamine monohydrochloride","Methanam
ine, N,N-dimethyl-, hydrochloride","Methanamine, N,Ndimethyl, hydrochloride","Trimethylamine HCl",N,N-dimethylme,Ndimethylme,T4827}

> <pdid>

> <targets>
{Others,Endogenous Metabolite}

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

> <pubchem_cids>
{10313079}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  3  2  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.5993    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24925

> <plate>
PLATE 019

> <well>
D8

> <supplier_cmpd_name>
Formamide

> <ctcr_id>
13860

> <supplier_cmpd_id>
T4767

> <smiles>
NC=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{75-12-7,Methanamide,carbamaldehyde,"Formimidic acid","Formic acid, amide",formamid,"Methanoic acid, amide","Amid kyseliny mravenci","Amid kyseliny mravenci (Czech)","Formic amide","NSC 748",MFCD00007
941,UNII-4781T907ZS,AI3-15357,HCONH2,"Methanamide;Formimidic acid",hydroxidonitridocarbonate(.1-),DTXSID8025337,CHEBI:16397,4781T907ZS,DSSTox_CID_5337,DSSTox_RID_77755,DSSTox_GSID_25337,"Formamide, 99
.5, for analysis","Formamide, 99.5+, extra pure","Formamide, 99+, for spectroscopy",CAS-75-12-7,"HSDB 88","CCRIS 6240","EINECS 200-842-0","Formamide, puriss. p.a., ACS reagent, >=99.5 (GC/T)",Methanam
id,"imidoformic acid",Ameisensaeureamid,"N-formyl amine","Formamide, 99, for molecular biology, DNAse, RNAse and Protease free",amino-formaldehyde,Imino-methylalkohol,MB8,"Amide C1","Formamide, ACS re
agent",NH2CHO,"WLN: ZVH",ACMC-1BIX7,bmse000267,$l^(1)-azanylformaldehyde,"EC 200-842-0","Formamide, >=99.0","Formamide, >=99.5","Formamide, p.a., 99.5",CHEMBL266160,GTPL4739,NSC748,"Formamide, reagent
 grade, 98",CHEBI:48431,AMY3583,NSC-748,"Formamide, 99.6, ACS reagent","Formamide, Spectrophotometric Grade",HY-Y0842,Tox21_201942,Tox21_302824,ANW-13591,STL197469,"Formamide, ACS reagent, >=99.5","Fo
rmamide, BioXtra, >=99 (GC)",AKOS009031608,"Residual Solvent Class 2 - Formamide",MCULE-4202420620,"Formamide, SAJ first grade, >=98.5",NCGC00091516-01,NCGC00091516-02,NCGC00256321-01,NCGC00259491-01,
"Formamide, p.a., ACS reagent, 99.5","Formamide, JIS special grade, >=98.5","Formamide, Vetec(TM) reagent grade, 98",DB-055937,CS-0015817,F0045,"Formamide, spectrophotometric grade, >=99",FT-0631311,F
T-0637321,"Formamide, ReagentPlus(R), >=99.0 (GC)",C00488,A838330,Q283917,"FORMAMIDE-13C  15N  99 CHEMICAL PURITY&",J-521386,Q27110288,F0001-1892,"Formamide, BioUltra, for molecular biology, >=99.5 (T
)","Formamide, for molecular biology, >=99.5 (GC), liquid","Formamide, >=99.5 (GC), BioReagent, for molecular biology",T4767,Formamide}

> <pdid>
PD050358

> <targets>
{others}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{713}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  5  4  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.8993    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24926

> <plate>
PLATE 019

> <well>
D9

> <supplier_cmpd_name>
Propionic acid

> <ctcr_id>
12193

> <supplier_cmpd_id>
T4908

> <smiles>
CCC(O)=O

> <pd_targets>
{FFAR3,FFAR2}

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

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Free fatty acid receptors"}

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

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"propionic acid","Propanoic acid",79-09-4,79094,"ethylformic acid","methylacetic acid",Carboxyethane,"Ethanecarboxylic acid","Pseudoacetic acid","Metacetonic acid",Monoprop,Luprosil,Prozoin,"Propiono
ic acid","Acide propionique","Methyl acetic a",T4908,"Propionic acid"}

> <pdid>
PD007256

> <targets>
{"Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{1032}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  9  8  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.4992    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24927

> <plate>
PLATE 019

> <well>
D10

> <supplier_cmpd_name>
Itaconic acid

> <ctcr_id>
13861

> <supplier_cmpd_id>
T4837

> <smiles>
OC(=O)CC(=C)C(O)=O

> <pd_targets>
{ICL1}

> <pathway_gtopdb>
{Enzyme,Lyase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Itaconic acid",97-65-4,97654,"2-Methylenesuccinic acid","2Methylenesuccinic acid","Methylenebutanedioic acid","METHYLENESUCCINIC ACID",itaconate,"2-methylidenebutanedioic acid","2methylidenebutanedi
oic acid","Propylenedicarboxylic acid","Butanedioic acid, methylene-","Butanedioic acid, methylene","2-Propene-1,2-dicarboxylic acid","2Propene1,2dicarboxylic acid",T4837}

> <pdid>
PD144392

> <targets>
{others}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{811}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 41 45  0  0  1  0            999 V2000
    8.4489    6.5163    0.0000 C   0  0
    6.9853    6.1879    0.0000 C   0  0
    6.5368    4.7556    0.0000 C   0  0  2  0  0  0
    5.0724    4.4270    0.0000 C   0  0
    4.6239    2.9947    0.0000 C   0  0
    3.1594    2.6661    0.0000 C   0  0  1  0  0  0
    2.1436    3.7697    0.0000 C   0  0
    2.7117    1.2364    0.0000 C   0  0  1  0  0  0
    3.6011    0.0286    0.0000 C   0  0
    2.7272   -1.1906    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0  1  0  0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -6.4974   -3.7478    0.0000 O   0  0
   -7.7961   -2.9955    0.0000 C   0  0  1  0  0  0
   -9.0978   -3.7410    0.0000 C   0  0  1  0  0  0
  -10.3943   -2.9865    0.0000 C   0  0  2  0  0  0
  -10.3891   -1.4865    0.0000 C   0  0  1  0  0  0
   -9.0875   -0.7410    0.0000 C   0  0  2  0  0  0
   -7.7910   -1.4955    0.0000 O   0  0
   -9.0854    0.7599    0.0000 C   0  0
  -10.3829    1.5125    0.0000 O   0  0
  -11.6855   -0.7320    0.0000 O   0  0
  -11.6959   -3.7320    0.0000 O   0  0
   -9.1031   -5.2409    0.0000 O   0  0
   -2.5981    0.0000    0.0000 C   0  0
    1.4428    2.2431    0.0000 C   0  0
    7.5510    3.6493    0.0000 C   0  0
    7.1011    2.2183    0.0000 C   0  0
    9.0152    3.9747    0.0000 C   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  1
  9 10  1  0
 11 10  1  1
 11 12  1  0
 12  8  1  0
 12 13  1  0
 13 14  1  0
 15 14  1  1
 15 16  1  0
 16 11  1  0
 16 17  1  6
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 15  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 23 25  1  1
 26 25  1  1
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
 30 32  1  1
 32 33  1  0
 29 34  1  6
 28 35  1  1
 27 36  1  6
 20 37  1  1
 12 38  1  1
  3 39  1  0
 39 40  1  0
 39 41  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24928

> <plate>
PLATE 019

> <well>
D11

> <supplier_cmpd_name>
Sitogluside

> <ctcr_id>
11791

> <supplier_cmpd_id>
T3871

> <smiles>
CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]1[C@H]2CC=C2[C@@]1(CC[C@@H](C2)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C)C(C)C

> <pd_targets>
{POLB,SRTA}

> <pathway_gtopdb>
{Enzyme,Protease,"Cysteine protease"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"DNA Repair","Base Excision Repair","Resolution of Abasic Sites (AP sites)","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","PCNA-Dependent Long Patch Base Excision Rep
air"}

> <broad_targets>
{}

> <broad_moa>
{"apoptosis stimulant"}

> <synonyms>
{Daucosterol,Sitogluside,"Eleutheroside A",Alexandrin,"beta-Sitosterol glucoside","betaSitosterol glucoside",Daucosterin,474-58-8,474588,Coriandrinol,BSSG,Sitoglusidum,Doursterol,Sterolin,"WA 184",bet
a-Daucosterol,betaDaucosterol,"Eleutheroside  A",UNII-U45VN859W3,UNIIU45VN859W3,EU-4906,EU4906,"AW 10",T3871}

> <pdid>
PD063025

> <targets>
{¦Á-glucosidase}

> <classes>
{Metabolism}

> <pubchem_cids>
{5742590}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  8  7  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9014    2.2508    0.0000 C   0  0
    2.6028    3.0016    0.0000 O   0  0
    5.2007    3.0004    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24929

> <plate>
PLATE 019

> <well>
E2

> <supplier_cmpd_name>
Maleic acid

> <ctcr_id>
12090

> <supplier_cmpd_id>
T4913

> <smiles>
OC(=O)\C=C/C(O)=O

> <pd_targets>
{TSHR,SUCNR1,TP53,EGLN1,NAHY}

> <pathway_gtopdb>
{"Membrane receptor","Transcription factor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Small molecule receptor (family A GPCR)","Glycohormone receptor","Carboxylic acid 
receptor","Succinate receptor",Enzyme,Oxidoreductase}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Glycoprotein hormone receptors","Succinate receptor",Enzymes,"Prolyl hydroxylases"}

> <pathway_reactome>
{Disease,"Signal Transduction","Cell Cycle","Infectious disease","Signaling by GPCR","Cell Cycle Checkpoints","Leishmania infection","GPCR downstream signalling","G1/S DNA Damage Checkpoints","Leishma
nia parasite growth and survival","G alpha (i) signalling events","p53-Dependent G1/S DNA damage checkpoint","Anti-inflammatory response favouring Leishmania parasite infection","p53-Dependent G1 DNA 
Damage Response","ADORA2B mediated anti-inflammatory cytokines production","Stabilization of p53","Autodegradation of the E3 ubiquitin ligase COP1","Cellular responses to external stimuli","Cellular r
esponses to stress","Cellular response to hypoxia","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"maleic acid",110-16-7,110167,"cis-butenedioic acid","cisbutenedioic acid","Toxilic acid","Maleinic acid","Malenic acid","(2Z)-but-2-enedioic acid","(2Z)but2enedioic acid","2-Butenedioic acid (2Z)-",
"2Butenedioic acid (2Z)","2-Butenedioic acid (Z)-","2Butenedioic acid (Z)",maleate,"cis-1,2-Ethylenedicarboxylic acid","cis1,2Ethylenedicarboxylic acid","Butenedioic acid, (Z)-","Butenedioic acid, (Z)
",T3763,T4913,"Fumaric acid","Maleic acid"}

> <pdid>
PD013819

> <targets>
{"Glutamate Decarboxylase"}

> <classes>
{Microbiology&virology}

> <pubchem_cids>
{444266}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  9  8  0  0  0  0            999 V2000
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  0
    2.6000   -1.5000    0.0000 N   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.4992    0.7496    0.0000 O   0  0
    5.2000   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  1  7  1  0
  7  8  2  0
  7  9  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24930

> <plate>
PLATE 019

> <well>
E3

> <supplier_cmpd_name>
D-Aspartic acid

> <ctcr_id>
11351

> <supplier_cmpd_id>
T4885

> <smiles>
C(C(C(=O)O)N)C(=O)O

> <pd_targets>
{GRIN1,GRIN2A,GRIN2B,GRIN2C,GRIN2D,GRIN3A,GRIN3B,FFP,LMNA,ALDH1A1,BLM,CYP1A2,SLC1A2,LEF,DAPA,SLC1A1,SLC1A6,SLC1A3,ASNS,PAICS,ADSS1,ADSS2,TSHR,NAHY,AMPC,PKD2L1}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Other nuclear protein",Transporter,"Unclassified protein","Ligand-gated ion channel",Transferase,Oxidoreductase,"Cytochrome P450","Electrochemical transporter",Protease,Ligase,"
Ionotropic glutamate receptor","Cytochrome P450 family 1","SLC superfamily of solute carriers","Metallo protease","NMDA receptor","Cytochrome P450 family 1A","SLC01 family of amino acid transporters",
"Metallo protease MAE clan","Cytochrome P450 1A1","Metallo protease M34 family","Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Glycohormone receptor",Hyd
rolase}

> <pathway_chembl>
{"Ion channels",Enzymes,Transporters,"Ligand-gated ion channels","Cytochrome P450","SLC superfamily of solute carriers","Ionotropic glutamate receptors","CYP1 family","SLC1 family of amino acid transp
orters","Glutamate transporter subfamily",Receptors,"G protein-coupled receptors","Glycoprotein hormone receptors","Voltage-gated ion channels","Transient Receptor Potential channels"}

> <pathway_reactome>
{"Cell Cycle","Neuronal System",Metabolism,"DNA Repair",Disease,"Metabolism of proteins",Mitotic,"Transmission across Chemical Synapses","Biological oxidations","DNA Double-Strand Break Repair","Infec
tious disease","Disorders of transmembrane transporters","Unfolded Protein Response (UPR)","Metabolism of nucleotides","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Phas
e I - Functionalization of compounds","Homology Directed Repair","Neurotransmitter release cycle","Uptake and actions of bacterial toxins","SLC transporter disorders","PERK regulates gene expression",
"Nucleobase biosynthesis","Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","HDR through Homologous Recombination (HRR) or Single Strand Annea
ling (SSA)","Cytochrome P450 - arranged by substrate type","Glutamate Neurotransmitter Release Cycle","Uptake and function of anthrax toxins","Defective SLC1A1 is implicated in schizophrenia 18 (SCZD1
8) and dicarboxylic aminoaciduria (DCBXA)","Defective SLC1A3 causes episodic ataxia 6 (EA6)","ATF4 activates genes in response to endoplasmic reticulum  stress","Purine ribonucleoside monophosphate bi
osynthesis","Mitotic Anaphase","Post NMDA receptor activation events","HDR through Homologous Recombination (HRR)",Xenobiotics,"Nuclear Envelope (NE) Reassembly","CREB1 phosphorylation through NMDA re
ceptor-mediated activation of RAS signaling","Homologous DNA Pairing and Strand Exchange","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Long-term potentiation","Initiation of Nuc
lear Envelope (NE) Reformation","Ras activation upon Ca2+ influx through NMDA receptor","Presynaptic phase of homologous DNA pairing and strand exchange","Leishmania infection","Leishmania parasite gr
owth and survival","Anti-inflammatory response favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{PKD2L1}

> <broad_moa>
{}

> <synonyms>
{"ASPARTIC ACI","DL-ASPARTIC ACID","DLASPARTIC ACID",617-45-8,617458,"2-aminobutanedioic acid","2aminobutanedioic acid","DL-Aminosuccinic acid","DLAminosuccinic acid","DL-Asparagic acid","DLAsparagic 
acid","Aspartic acid, DL-","Aspartic acid, DL",DL-Asp-OH,DLAspOH,"2-aminosuccinic acid","2aminosuccinic acid","(+-)-Aspartic acid","(+)Aspartic acid","(R,S)-Aspartic acid","(R,S)Aspartic acid",H-DL-As
p-OH,HDLAspOH,"Aminosuccinic acid",MFCD00063,T2S0850,T4885,T4838,T2O2731,"Malic acid","D-Aspartic acid","L-(-)-Malic acid","L-Aspartic acid"}

> <pdid>
PD002813

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{424}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 13 12  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   11.6999    2.2500    0.0000 O   0  0
   12.9992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24931

> <plate>
PLATE 019

> <well>
E4

> <supplier_cmpd_name>
Suberic acid

> <ctcr_id>
2641

> <supplier_cmpd_id>
T4734

> <smiles>
OC(=O)CCCCCCCC(O)=O

> <pd_targets>
{SLC22A6,FFP,NFKB1,TSHR,LMNA,PMP22,TRXB,AKR1D1,SRD5A2,TYR,POLA,LEF}

> <pathway_gtopdb>
{Transporter,"Electrochemical transporter","SLC superfamily of solute carriers","SLC22 family of organic cation and anion transporters",Enzyme,"Other cytosolic protein","Membrane receptor","Other nucl
ear protein","Unclassified protein",Transferase,"Family A G protein-coupled receptor",Oxidoreductase,"Peptide receptor (family A GPCR)","Glycohormone receptor",Protease,"Metallo protease","Metallo pro
tease MAE clan","Metallo protease M34 family"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC22 family of organic cation and anion transporters","Organic anion transporters (OATs)",Receptors,Enzymes,"G protein-coupled receptors","1.-.-.- 
Oxidoreductases","Glycoprotein hormone receptors"}

> <pathway_reactome>
{"Transport of small molecules","SLC-mediated transmembrane transport","Transport of bile salts and organic acids","metal ions and amine compounds","Organic cation/anion/zwitterion transport","Organic
 anion transport","Immune System",Disease,"Cell Cycle","Developmental Biology",Metabolism,"Cytokine Signaling in Immune system","Infectious disease",Mitotic,"Nervous system development","Metabolism of
 lipids","Metabolism of amino acids and derivatives","Signaling by Interleukins","Leishmania infection","M Phase","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Metabolism of steroi
ds","Melanin biosynthesis","Interleukin-1 family signaling","Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","Bile acid and bile salt metabolism","Metabolism of steroid hormo
nes","Interleukin-1 signaling","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","Synthesis of bile acids and bile salts","Androgen biosynthesis","MAP3K8 (TPL2)-d
ependent MAPK1/3 activation","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Synthesis of bile acids and bile salts via 24-hydroxycholesterol","Initiation
 of Nuclear Envelope (NE) Reformation","Uptake and actions of bacterial toxins","Uptake and function of anthrax toxins"}

> <broad_targets>
{HBB}

> <broad_moa>
{}

> <synonyms>
{"azelaic acid","NONANEDIOIC ACID",123-99-9,123999,Finacea,"Anchoic acid",Azelex,"1,7-Heptanedicarboxylic acid","1,7Heptanedicarboxylic acid","Lepargylic acid",Skinoren,"1,9-Nonanedioic acid","1,9Nona
nedioic acid","Heptanedicarboxylic acid","n-Nonanedioic acid","nNonanedioic acid","Emerox 1110",Eme,T3732,T0926,T4734,T4795,1500648,"Sebacic acid","Azelaic acid","Suberic acid","Pimelic acid","AZELAIC
 ACID"}

> <pdid>
PD000120

> <targets>
{}

> <classes>
{"antiproliferative agent",antiacne}

> <pubchem_cids>
{19347555,2266}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 20 19  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   20.7998    0.0000    0.0000 C   0  0
   22.0998    0.7500    0.0000 C   0  0
   23.3991    0.0004    0.0000 O   0  0
   22.0998    2.2500    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24932

> <plate>
PLATE 019

> <well>
E5

> <supplier_cmpd_name>
Heptadecanoic acid

> <ctcr_id>
11355

> <supplier_cmpd_id>
T4903

> <smiles>
CCCCCCCCCCCCCCCCCC(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"stearic acid","Octadecanoic acid",57-11-4,57114,"Stearophanic acid","n-Octadecanoic acid","nOctadecanoic acid","Cetylacetic acid","Pearl stearic","Stearex Beads",Octadecansaeure,Stearinsaeure,Vanico
l,"1-Heptadecanecarboxylic acid","1Heptadecanecarboxylic acid","Century 1240","Industrene R",Glyc,T3379,T4775,T3949,T2P2923,T4855,T2908,T6873,T4903,T3946,T3947,T3945,"Decanoic Acid","Arachidic acid","
Myristic acid","Stearic acid","Tricosanoic acid","Palmitic acid","Lauric Acid","Heptadecanoic acid","Caprylic acid","Nonanoic acid","Heptanoic acid"}

> <pdid>
PD156167

> <targets>
{"Tyrosine Phosphatase 1B"}

> <classes>
{Proteases/Proteasome}

> <pubchem_cids>
{5281}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 13 12  0  0  0  0            999 V2000
    5.0987    0.0000    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0031    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0031    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  2  0
 12  3  1  0
 12 13  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24933

> <plate>
PLATE 019

> <well>
E6

> <supplier_cmpd_name>
Pyridoxamine dihydrochloride

> <ctcr_id>
152

> <supplier_cmpd_id>
T4754

> <smiles>
Cl.Cc1ncc(CO)c(CO)c1O

> <pd_targets>
{HPGD,HSD17B10,KDM4E,ALDH1A1,LMNA}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Oxidoreductase,Eraser,"Lysine demethylase","Jumonji domain-containing","Other nuclear protein"}

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

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of amino acids and derivatives","Biological oxidations","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain amino acid catabolism
","Phase I - Functionalization of compounds","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Biosynthesis of D-series resolvins","Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase"
,"Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{DDC,PDXK}

> <broad_moa>
{"vitamin B"}

> <synonyms>
{"PYRIDOXINE HYDROCHLORIDE",58-56-0,58560,"Pyridoxine HCl","Pyridoxol hydrochloride","vitamin B6",Alestrol,Becilan,Benadon,Hexavibex,Hexermin,Hexobion,Pyridipca,Beesix,Pydox,"Adermine hydrochloride","
Campoviton 6","Pyridoxine chloride",T0973L,T4754,S3113,Prestw-623,"Pyridoxine hydrochloride","Pyridoxamine dihydrochloride","Pyridoxine HCl"}

> <pdid>
PD010192

> <targets>
{Vitamin}

> <classes>
{}

> <pubchem_cids>
{6019,51064122,88396073,517312}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 27 26  0  0  1  0            999 V2000
   11.6143    5.0661    0.0000 O   0  0
    9.1143    5.0661    0.0000 Na  0  3
    6.6143    5.0661    0.0000 Na  0  3
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 N   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.6928    4.0817    0.0000 C   0  0  2  0  0  0
    0.2491    5.5022    0.0000 O   0  0
    1.4855    6.3515    0.0000 C   0  0  2  0  0  0
    1.5220    7.8493    0.0000 C   0  0
    0.2414    8.6319    0.0000 O   0  0
    0.2779   10.1323    0.0000 P   0  0
    1.5951   10.8500    0.0000 O   0  5
    0.3152   11.6319    0.0000 O   0  5
   -1.0020   10.9146    0.0000 O   0  0
    2.6753    5.4380    0.0000 C   0  0  1  0  0  0
    4.1136    5.8637    0.0000 O   0  0
    2.1742    4.0242    0.0000 C   0  0  1  0  0  0
    3.0158    2.7826    0.0000 O   0  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14  5  1  0
 15  8  1  6
 15 16  1  0
 16 17  1  0
 17 18  1  6
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 17 24  1  0
 24 25  1  1
 24 26  1  0
 26 15  1  0
 26 27  1  1
M  CHG  4   2   1   3   1  21  -1  22  -1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24934

> <plate>
PLATE 019

> <well>
E7

> <supplier_cmpd_name>
Guanosine 5'-monophosphate disodium salt

> <ctcr_id>
13862

> <supplier_cmpd_id>
T4901

> <smiles>
O.[Na+].[Na+].Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{55012,"Guanosine 5'-phosphate disodium salt hydrate","Guanosine 5'phosphate disodium salt hydrate","Guanosine 5'-monophosphate disodium salt hydrate","Guanosine 5'monophosphate disodium salt hydrate"
,5550-12-9,5550129,"Guanosine 5'-monophosphate disodium salt hydrate, from yeast, >=99","Guanosine 5'monophosphate disodium salt hydrate, from yeast, >=99",T4901,"Guanosine 5'-monophosphate disodium s
alt"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{135445734}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  9  8  0  0  0  0            999 V2000
    3.9000    2.2500    0.0000 C   0  0
    3.9000    0.7500    0.0000 N   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 O   0  0
    0.0007    0.0004    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 N   0  0
    6.4992    0.7496    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  2  7  1  0
  7  8  1  0
  7  9  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24935

> <plate>
PLATE 019

> <well>
E8

> <supplier_cmpd_name>
Creatine

> <ctcr_id>
12162

> <supplier_cmpd_id>
T4883

> <smiles>
CN(CC(O)=O)C(N)=N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{CKB,CKM,CKMT1A,CKMT2,GAMT,SLC6A8}

> <broad_moa>
{}

> <synonyms>
{creatine,57-00-1,57001,Creatin,Kreatin,N-amidinosarcosine,Namidinosarcosine,Krebiozon,"2-(1-Methylguanidino)acetic acid","2(1Methylguanidino)acetic acid",N-methyl-N-guanylglycine,NmethylNguanylglycin
e,methylglycocyamine,"Glycine, N-(aminoiminomethyl)-N-methyl-","Glycine, N(aminoiminomethyl)Nmethyl","Creatine anhydrous","Creatine, hydrate",(alpha-Methylguanido),(alphaMethylguanido),T4883,Creatine}

> <pdid>
PD010201

> <targets>
{"Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{586}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 10 10  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  1
  7  9  1  0
  9  2  1  0
  9 10  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24936

> <plate>
PLATE 019

> <well>
E9

> <supplier_cmpd_name>
D(+)-Xylose

> <ctcr_id>
12170

> <supplier_cmpd_id>
T4825

> <smiles>
O[C@@H]1COC(O)[C@H](O)[C@H]1O

> <pd_targets>
{AMPC,KMT2A,MEN1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Hydrolase,Reader,Bromodomain}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{(+)XYLOS,D-Xyl,DXyl,D-Xylopyranose,DXylopyranose,D-Xylopyranoside,DXylopyranoside,D-Xylose,DXylose,Xyl,Xylopyranose,Xylopyranoside,Xylose,d-(+)-Xylose,d(+)Xylose,Xyloside,"Wood sugar",D-xylopentose,D
xylopentose,CHEBI:53455,"(3R,4S,5R)-oxane-2,3,4,5-tetrol","(3R,4S,5R)oxane2,3,4,5tetrol",7261-26-9,7261269,Xylomed,(3R,4S,5R)-tetrahydro-2H-pyran-2,5R)tetrahydro2Hpyran2,3,4,5-tetr,5tetr,T0587,T4825,L
(+)-Arabinose,D(+)-Xylose}

> <pdid>
PD006336

> <targets>
{"Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{135191}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
   -5.1973   -0.0041    0.0000 C   0  0
   -3.8994    0.7477    0.0000 O   0  0
   -2.5981    0.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.3021    2.2508    0.0000 O   0  0
   -2.6022    2.9990    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.3000   -2.2500    0.0000 C   0  0
    2.6000   -1.5000    0.0000 C   0  0
    2.6000    0.0000    0.0000 O   0  0
    3.9000   -2.2500    0.0000 C   0  0
    3.8999   -3.7498    0.0000 C   0  0
    5.1987   -4.5002    0.0000 C   0  0
    6.4980   -3.7506    0.0000 C   0  0
    7.6119   -4.7539    0.0000 O   0  0
    7.0014   -6.1241    0.0000 C   0  0
    5.5097   -5.9668    0.0000 O   0  0
    6.4984   -2.2506    0.0000 C   0  0
    5.2000   -1.5000    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 N   0  0
    2.6000   -1.5000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
   -1.2990   -2.2500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
 15 19  1  0
 19 20  2  3
 20 12  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25  7  1  0
  8 26  1  0
 26 27  2  3
 27  3  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25061

> <plate>
PLATE 021

> <well>
B4

> <supplier_cmpd_name>
Allocryptopine

> <ctcr_id>
13289

> <supplier_cmpd_id>
T3A2467

> <smiles>
COC1=C(OC)C2=C(CC(=O)C3=CC4=C(OCO4)C=C3CCN(C)C2)C=C1

> <pd_targets>
{CYP2D6}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450","Cytochrome P450 family 2","Cytochrome P450 family 2D","Cytochrome P450 2D6"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Cytochrome P450 - arranged by substrate type",Xenobiotics,"CYP2E1 reactions"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Allocryptopine,485-91-6,485916,Thalictrimine,alpha-Allocryptopine,alphaAllocryptopine,24240-04-8,24240048,Allocrytopine,alpha-Fagarine,alphaFagarine,beta-Homochelidonine,betaHomochelidonine,"Fagarine
 I",UNII-EK27J8ROYB,UNIIEK27J8ROYB,.alpha.-Fagarine,.alpha.Fagarine,CHEBI:17390,.alpha.-Allocryptopine,.alpha.Allocryptopine,.beta.-Homochelidonine,.beta.Homochelidonine,EK27J8ROYB,NSC64,T3A2467}

> <pdid>
PD098705

> <targets>
{Others,Potassium Channel}

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

> <pubchem_cids>
{98570}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 N   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 N   0  0
    2.6375    0.8603    0.0000 C   0  0
    2.9474    2.3287    0.0000 C   0  0
    4.3738    2.7955    0.0000 C   0  0
    4.6835    4.2632    0.0000 O   0  0
    5.4903    1.7938    0.0000 O   0  0
    1.8309    3.3305    0.0000 N   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  1  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24937

> <plate>
PLATE 019

> <well>
E10

> <supplier_cmpd_name>
L-Histidine monohydrochloride monohydrat

> <ctcr_id>
11358

> <supplier_cmpd_id>
T4826

> <smiles>
C1=C(NC=N1)CC(C(=O)O)N

> <pd_targets>
{CYP3A4,BLM,FFP,KDM4E,SLC7A5,CA1,CA5A,CA7,CA14,SLC15A3,SLC15A4}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Transporter,"Cytochrome P450",Protease,Transferase,Eraser,"Electrochemical transporter",Lyase,"Cytochrome P450 family 3","Cysteine protease","Lysine demethylase","SLC su
perfamily of solute carriers","Cytochrome P450 family 3A","Cysteine protease CA clan","Jumonji domain-containing","SLC03 and SLC07 families of heteromeric amino acid transporters (HATs)","Cytochrome P
450 3A4","Cysteine protease C1A family","SLC07 Cationic amino acid transporter/glycoprotein-associated family"}

> <pathway_chembl>
{Enzymes,Transporters,"Cytochrome P450","Chromatin modifying enzymes","SLC superfamily of solute carriers","Carbonic anhydrases","CYP3 family","1.14.11.- Histone demethylases","SLC3 and SLC7 families 
of heteromeric amino acid transporters (HATs)","SLC15 family of peptide transporters","SLC7 family"}

> <pathway_reactome>
{Metabolism,"DNA Repair","Transport of small molecules","Immune System","Metabolism of lipids","DNA Double-Strand Break Repair","SLC-mediated transmembrane transport","Cytokine Signaling in Immune sys
tem","Reversible hydration of carbon dioxide","Biosynthesis of specialized proresolving mediators (SPMs)","Homology Directed Repair","Transport of inorganic cations/anions and amino acids/oligopeptide
s","Signaling by Interleukins","Biosynthesis of DHA-derived SPMs","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Amino acid transport across the plasma membrane","Inter
leukin-12 family signaling","Proton/oligopeptide cotransporters","Biosynthesis of maresins","HDR through Homologous Recombination (HRR)","Interleukin-12 signaling","Biosynthesis of maresin-like SPMs",
"Homologous DNA Pairing and Strand Exchange","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{SLC15A3,SLC15A4,SLC38A5}

> <broad_moa>
{}

> <synonyms>
{DL-HISTIDINE,DLHISTIDINE,4998-57-6,4998576,"2-amino-3-(1H-imidazol-4-yl)propanoic acid","2amino3(1Himidazol4yl)propanoic acid",H-DL-His-OH,HDLHisOH,"2-amino-3-(1H-imidazol-5-yl)propanoic acid","2amin
o3(1Himidazol5yl)propanoic acid","Histidine, DL-","Histidine, DL",MFCD00005208,"alpha-Amino-1H-imidazole-4-propionic acid","alphaAmino1Himidazole4propionic acid","2-amino-3-(3H-imidazol-4-yl)propanoic
 acid","2amino3(3Himidazol4yl)propanoic acid",T2A2532,T4826,histidine,"L-Histidine monohydrochloride monohydrat"}

> <pdid>
PD010235

> <targets>
{"Mitochondrial Metabolism"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{773}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 10  9  0  0  0  0            999 V2000
    3.9000    2.2500    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 O   0  0
    0.0007    0.0004    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 O   0  0
    7.7992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24939

> <plate>
PLATE 019

> <well>
F2

> <supplier_cmpd_name>
3-Methylglutaric acid

> <ctcr_id>
12180

> <supplier_cmpd_id>
T4766

> <smiles>
CC(CC(O)=O)CC(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"METHYLGLUTARIC ACI","3-METHYLGLUTARIC ACID","3METHYLGLUTARIC ACID",626-51-7,626517,"3-Methylpentanedioic acid","3Methylpentanedioic acid","Pentanedioic acid, 3-methyl-","Pentanedioic acid, 3methyl",
"Methylglutaric acid","3-methyl-pentanedioic acid","3methylpentanedioic acid","b-Methylglutaric acid","bMethylglutaric acid","beta-Methylglutaric acid","betaMethylglutaric acid",3-Methylglutarate,3Met
hylglutarate,UNII-3Q0P190C7B,UNII3Q0P190C7B,MFC,T4766,"3-Methylglutaric acid"}

> <pdid>
PD098594

> <targets>
{"Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{12284}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  9  8  0  0  1  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 S   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0  2  0  0  0
    5.2000   -1.5000    0.0000 N   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 O   0  0
    7.7992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  1  0
  7  9  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24940

> <plate>
PLATE 019

> <well>
F3

> <supplier_cmpd_name>
L-Methionine

> <ctcr_id>
12188

> <supplier_cmpd_id>
T4844

> <smiles>
CSCC[C@H](N)C(O)=O

> <pd_targets>
{LUXS}

> <pathway_gtopdb>
{Enzyme,Lyase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{METAP2}

> <broad_moa>
{}

> <synonyms>
{METHIONIN,L-methionine,Lmethionine,AB0008395,DB-029971,DB029971,"L-Methionine, BioUltra, >=99.5 (NT)","LMethionine, BioUltra, >=99.5 (NT)",988-EP0930075A1,988EP0930075A1,988-EP1441224A2,988EP1441224A
2,988-EP2269610A2,988EP2269610A2,988-EP2269977A2,988EP2269977A2,988-EP2269978A2,988EP2269978A2,988-EP2269979A1,988EP2269979A1,988-EP2269985A2,988EP2269985A2,988-EP2269989A1,988EP2269989A1,988-EP226999
0A1,988EP2269990A1,988-EP2269991A2,988EP2269991A2,988-EP22699,988EP22699,T4844,TJO2742,L-Methionine,methionine}

> <pdid>
PD006557

> <targets>
{"Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{6137}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  8  8  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  2  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24941

> <plate>
PLATE 019

> <well>
F4

> <supplier_cmpd_name>
Cytosine

> <ctcr_id>
12195

> <supplier_cmpd_id>
T4832

> <smiles>
NC1=CC=NC(=O)N1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{cytosine,71-30-7,71307,4-Amino-2-hydroxypyrimidine,4Amino2hydroxypyrimidine,"2(1H)-Pyrimidinone, 4-amino-","2(1H)Pyrimidinone, 4amino",Cytosinimine,4-Amino-2(1H)-pyrimidinone,4Amino2(1H)pyrimidinone,
4-aminopyrimidin-2(1H)-one,4aminopyrimidin2(1H)one,6-Aminopyrimidin-2(1h)-One,6Aminopyrimidin2(1h)One,6-amino-1H-pyrimidin-2-one,6amino1Hpyrimidin2one,"2(1H)-pyrimidinone, 6-amino-","2(1H)pyrimidinone
, 6amino",Cyt,MFCD00006034,T4832,Cytosine}

> <pdid>

> <targets>
{Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{597}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  6  5  0  0  1  0            999 V2000
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0  2  0  0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.8993    0.7496    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24942

> <plate>
PLATE 019

> <well>
F5

> <supplier_cmpd_name>
L-(+)-Lactic acid

> <ctcr_id>
12210

> <supplier_cmpd_id>
T4845

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

> <pd_targets>
{HCAR1,TDP1,GPRC6A,ABAT,TP53,GRIN1,GRIN2A,GRIN2B,GRIN2C,GRIN2D,GRIN3A,GRIN3B,CYP1A2,FFP,NCE103}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Carboxylic acid receptor","Hydroxycarboxylic acid receptor",Enzyme,Hydrolase,"Family C G protein-c
oupled receptor",Transferase,"Transcription factor","Ion channel","Ligand-gated ion channel","Cytochrome P450","Ionotropic glutamate receptor","Cytochrome P450 family 1","NMDA receptor","Cytochrome P4
50 family 1A","Cytochrome P450 1A1",Lyase}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Hydroxycarboxylic acid receptors",Enzymes,"GABA turnover","Orphan and other 7TM receptors","Class C Orphans","Ion channels","Cytochrome P450","Ligand-gated io
n channels","CYP1 family","Ionotropic glutamate receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Hydroxycarboxylic acid-binding receptors","DNA Repair","Neuronal System","DNA Double-Strand Bre
ak Repair","Transmission across Chemical Synapses","Nonhomologous End-Joining (NHEJ)","GPCR downstream signalling","Neurotransmitter release cycle","G alpha (q) signalling events","GABA synthesis",rel
ease,"reuptake and degradation","Degradation of GABA","Cell Cycle","Cell Cycle Checkpoints","G1/S DNA Damage Checkpoints","p53-Dependent G1/S DNA damage checkpoint","p53-Dependent G1 DNA Damage Respon
se","Stabilization of p53","Autodegradation of the E3 ubiquitin ligase COP1",Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Neurotransmitter receptors and postsynaptic 
signal transmission","Cytochrome P450 - arranged by substrate type","Activation of NMDA receptors and postsynaptic events",Xenobiotics,"Post NMDA receptor activation events","Aromatic amines can be N-
hydroxylated or N-dealkylated by CYP1A2","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Ras activation upon Ca2+ influx through NMDA receptor"}

> <broad_targets>
{AARS,AARS2,ABAT,AGXT,AGXT2,GPRC6A,GPT,GPT2,KYNU,NFS1,PHYKPL,SLC1A4,SLC36A1,SLC7A8}

> <broad_moa>
{}

> <synonyms>
{"(+)LACTIC ACI","(+) LACTIC ACI",UNII-W92NDP347A,UNIIW92NDP347A,"UNII W92NDP347A",L(+)-2-Hydroxypropionsaeure,L(+)2Hydroxypropionsaeure,"L(+) 2 Hydroxypropionsaeure","L-Lactic acid","LLactic acid","L
 Lactic acid",79-33-4,79334,"79 33 4",T4811,T4845,TJO2729,D-Alanine,"L-(+)-Lactic acid",alanine}

> <pdid>
PD007416

> <targets>
{"Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{107689}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.1996    1.4928    0.0000 O   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -2.6030    2.9977    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24943

> <plate>
PLATE 019

> <well>
F6

> <supplier_cmpd_name>
DL-Mandelic acid

> <ctcr_id>
11356

> <supplier_cmpd_id>
T4848

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

> <pd_targets>
{AMPC,LMNA}

> <pathway_gtopdb>
{Enzyme,Hydrolase,"Other nuclear protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"MANDELIC ACID","dl-Mandelic acid","dlMandelic acid","2-hydroxy-2-phenylacetic acid","2hydroxy2phenylacetic acid",90-64-2,90642,"Phenylglycolic acid",611-72-3,611723,"Amygdalic acid","Almond acid",Ur
omaline,"p-Mandelic acid","pMandelic acid","Racemic mandelic acid","Paramandelic acid","(RS)-Mandelic acid","(RS)Mandelic acid",2-Phenyl,2Phenyl,T2S0122,T4848,"Mandelic acid","DL-Mandelic acid"}

> <pdid>
PD007056

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{1292}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  6  5  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.1992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24944

> <plate>
PLATE 019

> <well>
F7

> <supplier_cmpd_name>
2-Methylbutyraldehyde

> <ctcr_id>
13863

> <supplier_cmpd_id>
T5090

> <smiles>
CCC(C)C=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{METHYLBUTYRALDEHYD,2-Methylbutyraldehyde,2Methylbutyraldehyde,2-METHYLBUTANAL,2METHYLBUTANAL,96-17-3,96173,"Butanal, 2-methyl-","Butanal, 2methyl",2-Formylbutane,2Formylbutane,"2-Methylbutyric aldehy
de","2Methylbutyric aldehyde",Methylethylacetaldehyde,2-Ethylpropanal,2Ethylpropanal,2-Methyl-1-butanal,2Methyl1butanal,"Butyraldehyde, 2-methyl-","Butyraldehyde, 2methyl","Acetaldehyde, ethylmethyl-"
,"Acetaldehyde, ethylmethyl","NSC 7707",T5090}

> <pdid>

> <targets>
{others}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{7284}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  9  8  0  0  0  0            999 V2000
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  0
    2.6000   -1.5000    0.0000 N   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.4992    0.7496    0.0000 O   0  0
    5.2000   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  1  7  1  0
  7  8  2  0
  7  9  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24945

> <plate>
PLATE 019

> <well>
F8

> <supplier_cmpd_name>
L-(-)-Malic acid

> <ctcr_id>
11351

> <supplier_cmpd_id>
T4838

> <smiles>
C(C(C(=O)O)N)C(=O)O

> <pd_targets>
{GRIN1,GRIN2A,GRIN2B,GRIN2C,GRIN2D,GRIN3A,GRIN3B,FFP,LMNA,ALDH1A1,BLM,CYP1A2,SLC1A2,LEF,DAPA,SLC1A1,SLC1A6,SLC1A3,ASNS,PAICS,ADSS1,ADSS2,TSHR,NAHY,AMPC,PKD2L1}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Other nuclear protein",Transporter,"Unclassified protein","Ligand-gated ion channel",Transferase,Oxidoreductase,"Cytochrome P450","Electrochemical transporter",Protease,Ligase,"
Ionotropic glutamate receptor","Cytochrome P450 family 1","SLC superfamily of solute carriers","Metallo protease","NMDA receptor","Cytochrome P450 family 1A","SLC01 family of amino acid transporters",
"Metallo protease MAE clan","Cytochrome P450 1A1","Metallo protease M34 family","Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Glycohormone receptor",Hyd
rolase}

> <pathway_chembl>
{"Ion channels",Enzymes,Transporters,"Ligand-gated ion channels","Cytochrome P450","SLC superfamily of solute carriers","Ionotropic glutamate receptors","CYP1 family","SLC1 family of amino acid transp
orters","Glutamate transporter subfamily",Receptors,"G protein-coupled receptors","Glycoprotein hormone receptors","Voltage-gated ion channels","Transient Receptor Potential channels"}

> <pathway_reactome>
{"Cell Cycle","Neuronal System",Metabolism,"DNA Repair",Disease,"Metabolism of proteins",Mitotic,"Transmission across Chemical Synapses","Biological oxidations","DNA Double-Strand Break Repair","Infec
tious disease","Disorders of transmembrane transporters","Unfolded Protein Response (UPR)","Metabolism of nucleotides","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Phas
e I - Functionalization of compounds","Homology Directed Repair","Neurotransmitter release cycle","Uptake and actions of bacterial toxins","SLC transporter disorders","PERK regulates gene expression",
"Nucleobase biosynthesis","Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","HDR through Homologous Recombination (HRR) or Single Strand Annea
ling (SSA)","Cytochrome P450 - arranged by substrate type","Glutamate Neurotransmitter Release Cycle","Uptake and function of anthrax toxins","Defective SLC1A1 is implicated in schizophrenia 18 (SCZD1
8) and dicarboxylic aminoaciduria (DCBXA)","Defective SLC1A3 causes episodic ataxia 6 (EA6)","ATF4 activates genes in response to endoplasmic reticulum  stress","Purine ribonucleoside monophosphate bi
osynthesis","Mitotic Anaphase","Post NMDA receptor activation events","HDR through Homologous Recombination (HRR)",Xenobiotics,"Nuclear Envelope (NE) Reassembly","CREB1 phosphorylation through NMDA re
ceptor-mediated activation of RAS signaling","Homologous DNA Pairing and Strand Exchange","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Long-term potentiation","Initiation of Nuc
lear Envelope (NE) Reformation","Ras activation upon Ca2+ influx through NMDA receptor","Presynaptic phase of homologous DNA pairing and strand exchange","Leishmania infection","Leishmania parasite gr
owth and survival","Anti-inflammatory response favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{PKD2L1}

> <broad_moa>
{}

> <synonyms>
{"ASPARTIC ACI","DL-ASPARTIC ACID","DLASPARTIC ACID",617-45-8,617458,"2-aminobutanedioic acid","2aminobutanedioic acid","DL-Aminosuccinic acid","DLAminosuccinic acid","DL-Asparagic acid","DLAsparagic 
acid","Aspartic acid, DL-","Aspartic acid, DL",DL-Asp-OH,DLAspOH,"2-aminosuccinic acid","2aminosuccinic acid","(+-)-Aspartic acid","(+)Aspartic acid","(R,S)-Aspartic acid","(R,S)Aspartic acid",H-DL-As
p-OH,HDLAspOH,"Aminosuccinic acid",MFCD00063,T2S0850,T4885,T4838,T2O2731,"Malic acid","D-Aspartic acid","L-(-)-Malic acid","L-Aspartic acid"}

> <pdid>
PD002813

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{424}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  2  3
  8  9  1  0
  9 10  2  3
 10  4  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24946

> <plate>
PLATE 019

> <well>
F9

> <supplier_cmpd_name>
3-Hydroxybenzoic acid

> <ctcr_id>
13864

> <supplier_cmpd_id>
T4840

> <smiles>
OC(=O)C1=CC(O)=CC=C1

> <pd_targets>
{CA1,CA2,CA9,CA12,CA,CA6}

> <pathway_gtopdb>
{Enzyme,Lyase}

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

> <pathway_reactome>
{"Immune System","Transport of small molecules","Cellular responses to external stimuli",Metabolism,"Cytokine Signaling in Immune system","O2/CO2 exchange in erythrocytes","Cellular responses to stres
s","Reversible hydration of carbon dioxide","Signaling by Interleukins","Erythrocytes take up carbon dioxide and release oxygen","Cellular response to hypoxia","Interleukin-12 family signaling","Regul
ation of gene expression by Hypoxia-inducible Factor","Interleukin-12 signaling","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"HYDROXYBENZOIC ACI","3-Hydroxybenzoic acid","3Hydroxybenzoic acid",99-06-9,99069,"M-HYDROXYBENZOIC ACID","MHYDROXYBENZOIC ACID","m-Salicylic acid","mSalicylic acid",3-Carboxyphenol,3Carboxyphenol,"B
enzoic acid, 3-hydroxy-","Benzoic acid, 3hydroxy",m-Hba,mHba,"Benzoic acid, m-hydroxy-","Benzoic acid, mhydroxy","meta-Hydroxybenzoic acid","metaHydroxybenzoic acid","Acido m-idrossibenzoico","Acido m
idrossibenzoico","3-Hydroxy benzoic acid","3Hydroxy benzoic acid",K,T4840}

> <pdid>
PD144440

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{7420}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 12 10  0  0  1  0            999 V2000
    6.8954   -2.4633    0.0000 Cl  0  0
    4.3954   -2.4633    0.0000 Cl  0  0
   -0.4763   -3.7706    0.0000 N   0  0
    1.0157   -3.6164    0.0000 C   0  0  2  0  0  0
    1.8954   -4.8324    0.0000 C   0  0
    1.2833   -6.2019    0.0000 O   0  0
    1.6281   -2.2462    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 N   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 N   0  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  8  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24947

> <plate>
PLATE 019

> <well>
F10

> <supplier_cmpd_name>
L-Histidinol dihydrochloride

> <ctcr_id>
12234

> <supplier_cmpd_id>
T4899

> <smiles>
Cl.Cl.N[C@H](CO)Cc1cnc[nH]1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"HISTIDINOL DIHYDROCHLORID","L-Histidinol dihydrochloride","LHistidinol dihydrochloride",1596-64-1,1596641,"L-(-)-Histidinol dihydrochloride","L()Histidinol dihydrochloride","beta-Aminoimidazole-4-pr
opanol dihydrochloride","betaAminoimidazole4propanol dihydrochloride","(S)-2-Amino-3-(1H-imidazol-4-yl)propan-1-ol dihydrochloride","(S)2Amino3(1Himidazol4yl)propan1ol dihydrochloride","EINECS 216-482
-2","EINECS 2164822",(S)-2-Amino-3-(4-,(S)2Amino3(4,T4899}

> <pdid>

> <targets>
{"Human Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{197743}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 34 33  0  0  1  0            999 V2000
   10.0987   -4.9764    0.0000 Na  0  3
    7.5987   -4.9764    0.0000 Na  0  3
    5.0987   -4.9764    0.0000 Na  0  3
   -2.1080   -7.6698    0.0000 O   0  0
   -1.8348   -6.1949    0.0000 C   0  0  2  0  0  0
   -2.8675   -5.1069    0.0000 C   0  0  1  0  0  0
   -4.3525   -5.3058    0.0000 C   0  0
   -4.9246   -6.6933    0.0000 O   0  0
   -6.4122   -6.8924    0.0000 P   0  0
   -7.3276   -5.7041    0.0000 O   0  5
   -5.8410   -5.5054    0.0000 O   0  0
   -6.9844   -8.2799    0.0000 O   0  0
   -8.4719   -8.4791    0.0000 P   0  0
   -9.3873   -7.2908    0.0000 O   0  5
   -7.9007   -7.0921    0.0000 O   0  0
   -9.0441   -9.8665    0.0000 O   0  0
  -10.5316  -10.0657    0.0000 P   0  0
  -11.4470   -8.8774    0.0000 O   0  0
  -12.0185  -10.2641    0.0000 O   0  5
  -11.1035  -11.4524    0.0000 O   0  0
   -2.1519   -3.7886    0.0000 O   0  0
   -0.6928   -4.0817    0.0000 C   0  0  2  0  0  0
   -0.4810   -5.5489    0.0000 C   0  0  2  0  0  0
    0.8417   -6.2564    0.0000 O   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  5  4  1  6
  5  6  1  0
  6  7  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  2  0
  6 21  1  0
 21 22  1  0
 22 23  1  0
 23  5  1  0
 23 24  1  6
 22 25  1  1
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 25  1  0
 34 28  1  0
M  CHG  6   1   1   2   1   3   1  10  -1  14  -1  19  -1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24948

> <plate>
PLATE 019

> <well>
F11

> <supplier_cmpd_name>
Inosine 5'-triphosphate trisodium salt

> <ctcr_id>
12958

> <supplier_cmpd_id>
T4897

> <smiles>
[Na+].[Na+].[Na+].O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O[C@H]([C@@H]1O)n1cnc2c(O)ncnc12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{590831,"Inosine-5'-triphosphate trisodium salt","Inosine5'triphosphate trisodium salt",35908-31-7,35908317,"INOSINE-5'-TRIPHOSPHATE, TRISODIUM SALT","INOSINE5'TRIPHOSPHATE, TRISODIUM SALT",MFCD000846
78,"Inosine-5-triphosphate trisodium salt","Inosine5triphosphate trisodium salt",ITP,HG1388,AKOS016009828,AC-8223,AC8223,"Inosine 5'-triphosphate trisodium salt hydrate","Inosine 5'triphosphate trisod
ium salt hydrate",T4897,"Inosine 5'-triphosphate trisodium salt"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{135742691}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 15 16  0  0  0  0            999 V2000
    0.7077   -8.3622    0.0000 O   0  0
   -0.7600   -8.0526    0.0000 C   0  0
   -1.7616   -9.1692    0.0000 O   0  0
   -1.2256   -6.6258    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  7  1  0
 15 10  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24949

> <plate>
PLATE 019

> <well>
G2

> <supplier_cmpd_name>
3-Indolebutyric acid

> <ctcr_id>
6715

> <supplier_cmpd_id>
T6361

> <smiles>
OC(=O)CCCc1c[nH]c2ccccc12

> <pd_targets>
{BLANDM-1}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{B2M,HLA-A,TRAC,TRBC1}

> <broad_moa>
{}

> <synonyms>
{"INDOLEBUTYRIC ACID (IBA","Indole-3-butyric acid","Indole3butyric acid","3-Indolebutyric acid","3Indolebutyric acid",133-32-4,133324,"4-(1H-Indol-3-yl)butanoic acid","4(1HIndol3yl)butanoic acid","Ind
olebutyric acid",Hormodin,"1H-INDOLE-3-BUTANOIC ACID","1HINDOLE3BUTANOIC ACID",Seradix,"Indole-3-butanoic acid","Indole3butanoic acid","Jiffy grow","4-(Indol-3-yl)butyric acid","4(Indol3yl)butyric aci
d",IBA,T6361,S2253,"3-Indolebutyric acid (IBA)"}

> <pdid>
PD007678

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{8617}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 11 12  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.1882   -2.6402    0.0000 O   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1065    0.0000    0.0000 O   0  0
   -2.7248    1.2135    0.0000 N   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11  4  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24950

> <plate>
PLATE 019

> <well>
G3

> <supplier_cmpd_name>
Isatin

> <ctcr_id>
11066

> <supplier_cmpd_id>
T6862

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

> <pd_targets>
{MAOA,MAOB}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase,Isomerase}

> <pathway_chembl>
{Enzymes,"Catecholamine turnover"}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Amine Oxidase reactions","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Isatin,91-56-5,91565,"1H-Indole-2,3-dione","1HIndole2,3dione","Indoline-2,3-dione","Indoline2,3dione","2,3-Indolinedione","2,3Indolinedione","INDOLE-2,3-DIONE","INDOLE2,3DIONE",Isatine,"2,3-Dioxoindo
line","2,3Dioxoindoline",Pseudoisatin,"Isatic acid lactam",Isotin,"2,3-Diketoindoline","2,3Diketoindoline","Isatinic acid anhydride","2,3-Ketoindoline","2,3Ketoindoline",o-Aminobenzoylf,oAminobenzoylf
,T6862}

> <pdid>
PD008558

> <targets>
{MAO,Apoptosis,Monoamine Oxidase}

> <classes>
{Metabolism,Apoptosis,Neuronal Signaling}

> <pubchem_cids>
{7054}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 38 36  0  0  1  0            999 V2000
   10.2003    0.0000    0.0000 K   0  3
    7.7003    0.0000    0.0000 K   0  3
    1.2948   -3.7516    0.0000 O   0  0
    2.5951   -3.0039    0.0000 P   0  0
    3.8926   -3.7566    0.0000 O   0  0
    2.5923   -4.5039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    2.6003    1.4978    0.0000 O   0  0
    3.8990    0.7455    0.0000 P   0  0
    5.1996    1.4928    0.0000 O   0  0
    3.8964   -0.7545    0.0000 O   0  0
    5.1966   -0.0070    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 P   0  0
    1.3070    5.2494    0.0000 O   0  0
    2.6016    2.9971    0.0000 O   0  0
    2.6043    4.4969    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5973    1.5031    0.0000 O   0  0
   -2.5951    3.0039    0.0000 P   0  0
   -1.2948    3.7516    0.0000 O   0  5
   -2.5923    4.5039    0.0000 O   0  5
   -3.8926    3.7566    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 P   0  0
   -5.1996   -1.4928    0.0000 O   0  0
   -3.8964    0.7545    0.0000 O   0  0
   -5.1966    0.0070    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 P   0  0
   -1.3070   -5.2494    0.0000 O   0  0
   -2.6016   -2.9971    0.0000 O   0  0
   -2.6044   -4.4969    0.0000 O   0  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  4  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  2  0
 11 13  1  0
 11 14  1  0
  9 15  1  0
 15 16  1  1
 16 17  1  0
 17 18  2  0
 17 19  1  0
 17 20  1  0
 15 21  1  0
 21 22  1  6
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  2  0
 21 27  1  0
 27 28  1  6
 28 29  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 27 33  1  0
 33  8  1  0
 33 34  1  6
 34 35  1  0
 35 36  2  0
 35 37  1  0
 35 38  1  0
M  CHG  4   1   1   2   1  24  -1  25  -1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24951

> <plate>
PLATE 019

> <well>
G4

> <supplier_cmpd_name>
Phytic acid dipotassium salt

> <ctcr_id>
13865

> <supplier_cmpd_id>
T5075

> <smiles>
[K+].[K+].OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP([O-])([O-])=O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{129832-03-7,129832037,"Phytic acid dipotassium salt",MFCD00133773,"INOSITOL HEXAPHOSPHORIC ACID DIPOTASSIUM SALT","PHYTIC ACID DIPOTASSIUM",SCHEMBL1658128,C6H16K2O24P6,5510AA,AKOS016010223,AKOS032950
052,J-521537,J521537,dipotassium;((2R,3R,5,T5075}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{22838972}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 14 13  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3032    3.7490    0.0000 O   0  0
   -1.2947    3.7531    0.0000 O   0  5
    2.5981    1.5000    0.0000 O   0  0
    2.5981   -1.5000    0.0000 O   0  0
    5.0987    0.3764    0.0000 Na  0  3
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  1
  5  8  1  0
  3  9  1  1
  9 10  2  0
  9 11  1  0
  2 12  1  1
  1 13  1  6
M  CHG  2  11  -1  14   1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24952

> <plate>
PLATE 019

> <well>
G5

> <supplier_cmpd_name>
D(+)-Glucuronic acid sodium salt monohydrate

> <ctcr_id>
13305

> <supplier_cmpd_id>
T5068

> <smiles>
[C@@H]1([C@@H]([C@@H](OC([C@@H]1O)O)C(=O)[O-])O)O.[Na+]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"sodium glucuronic acid",U-62066(SPIRADOLINEMESYLATE)K-OPIOIDAGONIST,U62066(SPIRADOLINEMESYLATE)KOPIOIDAGONIST,T3611,T5068,"Sodium Glucuronic Acid","D(+)-Glucuronic acid sodium salt monohydrate"}

> <pdid>
PD051592

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{23664048}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  7  6  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.1992    0.0004    0.0000 O   0  0
    3.9000    2.2500    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24953

> <plate>
PLATE 019

> <well>
G6

> <supplier_cmpd_name>
2-Oxobutyric acid

> <ctcr_id>
13866

> <supplier_cmpd_id>
T5060

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

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"OXOBUTYRIC ACI","2-oxobutanoic acid","2oxobutanoic acid","2-ketobutyric acid","2ketobutyric acid","2-oxobutyric acid","2oxobutyric acid",600-18-0,600180,"alpha-ketobutyric acid","alphaketobutyric ac
id","BUTANOIC ACID, 2-OXO-","BUTANOIC ACID, 2OXO",2-oxobutyrate,2oxobutyrate,Ketobutyrate,"3-Methylpyruvic acid","3Methylpyruvic acid","Pyruvic acid, methyl-","Pyruvic acid, methyl","Butyric acid, 2-o
xo-","Butyric acid, 2oxo","Formic acid",prop,T5060,"2-Oxobutyric acid"}

> <pdid>
PD006009

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{58}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 45 48  0  0  1  0            999 V2000
   12.9651  -19.5339    0.0000 C   0  0
   11.6676  -18.7813    0.0000 C   0  0
   11.6698  -17.2804    0.0000 C   0  0
   10.3716  -16.5273    0.0000 C   0  0
   10.3737  -15.0265    0.0000 C   0  0
    9.0755  -14.2734    0.0000 C   0  0
    9.0776  -12.7726    0.0000 C   0  0
    7.7794  -12.0195    0.0000 C   0  0
    7.7815  -10.5187    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 C   0  0  1  0  0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8972    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0  1  0  0  0
   -5.1962    1.5000    0.0000 C   0  0  2  0  0  0
   -3.8971    0.7500    0.0000 C   0  0  2  0  0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -6.6243    1.0594    0.0000 C   0  0
   -7.4983    2.2785    0.0000 C   0  0
   -6.6089    3.4864    0.0000 C   0  0  2  0  0  0
   -7.0517    4.9176    0.0000 C   0  0  2  0  0  0
   -6.0321    6.0177    0.0000 C   0  0
   -8.5150    5.2512    0.0000 C   0  0
   -8.9586    6.6850    0.0000 C   0  0
  -10.4219    7.0186    0.0000 C   0  0
  -10.8656    8.4523    0.0000 C   0  0
  -12.3280    8.7857    0.0000 C   0  0
   -9.8459    9.5525    0.0000 C   0  0
   -5.3400    4.4931    0.0000 C   0  0
   -1.2991    2.2500    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 19 18  1  6
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  6
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
 28 29  1  1
 29 30  1  0
 30 31  2  3
 31 22  1  0
 31 32  1  0
 32 19  1  0
 27 33  1  6
 33 34  1  0
 35 34  1  6
 35 26  1  0
 35 36  1  0
 36 37  1  1
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 26 44  1  6
 22 45  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24954

> <plate>
PLATE 019

> <well>
G7

> <supplier_cmpd_name>
Cholesteryl palmitate

> <ctcr_id>
13867

> <supplier_cmpd_id>
T5074

> <smiles>
CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Cholesteryl palmitate","Cholesterol palmitate",601-34-3,601343,"Cholesteryl hexadecanoate","Hexadecanoic acid, cholesteryl ester","Cholesterol, palmitate","16:0 Cholesteryl ester",CE(16:0),"Cholest-
5-ene-3-beta-yl palmitate","Cholest5ene3betayl palmitate",UNII-ZR4D53A,UNIIZR4D53A,T5074}

> <pdid>
PD041401

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{246520}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  8  5  0  0  0  0            999 V2000
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.8993    0.7496    0.0000 O   0  0
    2.6000   -1.5000    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  0
    8.9000    0.3750    0.0000 O   0  0
    6.4000    0.3750    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  0
  3  5  1  0
  1  6  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24955

> <plate>
PLATE 019

> <well>
G8

> <supplier_cmpd_name>
Oxalic acid dihydrate

> <ctcr_id>
13868

> <supplier_cmpd_id>
T5064

> <smiles>
C(=O)(C(=O)O)O.O.O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"Ethanedioic acid, dihydrate","oxalic acid;dihydrate",UNII-0K2L2IJ59O,UNII0K2L2IJ59O,"Oxalic acid dihydrate",6153-56-6,6153566,MFCD00149102,0K2L2IJ59O,"Oxalic acid dihydrate, 99+, extra pure","Oxalic
 acid dihydrate, 99.5+, ACS reagent","Oxalic acid",dihy,T5064}

> <pdid>
PD006668

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{61373}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 23 24  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0  1  0  0  0
    1.3092    5.2494    0.0000 C   0  0  2  0  0  0
    0.0127    6.0039    0.0000 O   0  0
    2.6108    5.9949    0.0000 C   0  0  1  0  0  0
    2.6160    7.4949    0.0000 O   0  0
    3.9072    5.2405    0.0000 C   0  0  1  0  0  0
    5.2088    5.9860    0.0000 O   0  0
    3.9020    3.7405    0.0000 O   0  0
    2.6004    2.9949    0.0000 C   0  0  2  0  0  0
    2.5984    1.4941    0.0000 C   0  0
    3.8959    0.7415    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  6
  7  6  1  1
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
 15  7  1  0
 15 16  1  6
 16 17  1  0
  5 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  6
 20 22  1  0
 22  3  1  0
 22 23  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24956

> <plate>
PLATE 019

> <well>
G9

> <supplier_cmpd_name>
D-Lactose monohydrate

> <ctcr_id>
6640

> <supplier_cmpd_id>
T5086

> <smiles>
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{alpha-Cellobiose,alphaCellobiose,"CELLOBIOSE (D(+))",alpha-D-cellobiose,alphaDcellobiose,4-O-beta-D-glucopyranosyl-alpha-D-glucopyranose,4ObetaDglucopyranosylalphaDglucopyranose,CHEBI:28676,cellobios
e,beta-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose,betaDglucopyranosyl(1>4)alphaDglucopyranose,CBK,CELLBIOSE,Spectrum_001154,Spectrum001154,Spectrum-001154,"Spectrum 001154",SpecPlus_000444,SpecPlus
000444,SpecPlus-000444,"SpecPlus 000444",Spectrum2_0,Spectrum20,Spectrum2-0,"Spectrum2 0",T5086,T0586,T1715,T2880,T0584L,T0584,1502231,"D-Lactose monohydrate",Lactose,Chitosan,D-Cellobiose,"D-(+)-Malt
ose monohydrate",Maltose}

> <pdid>
PD158816

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{441014}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  9  8  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.4992    0.7496    0.0000 O   0  0
    5.2000   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24957

> <plate>
PLATE 019

> <well>
G10

> <supplier_cmpd_name>
4-Methyl-2-oxovaleric acid

> <ctcr_id>
13869

> <supplier_cmpd_id>
T5071

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

> <pd_targets>
{SLC16A7}

> <pathway_gtopdb>
{Transporter,"Electrochemical transporter","SLC superfamily of solute carriers","SLC16 family of monocarboxylate transporters"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"METHYL2OXOVALERIC ACI","4-methyl-2-oxopentanoic acid","4methyl2oxopentanoic acid","4-Methyl-2-oxovaleric acid","4Methyl2oxovaleric acid",816-66-0,816660,"alpha-Ketoisocaproic acid","alphaKetoisocapr
oic acid",Ketoleucine,alpha-ketoisocaproate,alphaketoisocaproate,"Pentanoic acid, 4-methyl-2-oxo-","Pentanoic acid, 4methyl2oxo","2-OXO-4-METHYLPENTANOIC ACID","2OXO4METHYLPENTANOIC ACID",2-Oxoisocapr
oate,2Oxoisocaproate,4-methyl-2-ox,4methyl2ox,T5071}

> <pdid>
PD007318

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{70}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 55 58  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 N   0  0
   -3.8971    5.2500    0.0000 C   0  0
   -5.1962    6.0000    0.0000 O   0  0
   -2.5981    6.0000    0.0000 N   0  0
   -1.2991    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -3.8994    0.7522    0.0000 C   0  0
   -5.1981    1.5045    0.0000 C   0  0  1  0  0  0
   -6.4994    0.7568    0.0000 C   0  0  1  0  0  0
   -7.7980    1.5090    0.0000 C   0  0  1  0  0  0
   -9.0993    0.7613    0.0000 C   0  0
  -10.3980    1.5135    0.0000 O   0  0
  -11.6993    0.7658    0.0000 P   0  0
  -11.7019   -0.7342    0.0000 O   0  0
  -10.4017    0.0133    0.0000 O   0  5
  -12.9980    1.5180    0.0000 O   0  0
  -14.2993    0.7703    0.0000 P   0  0
  -14.3019   -0.7297    0.0000 O   0  0
  -13.0017    0.0178    0.0000 O   0  5
  -15.5980    1.5226    0.0000 O   0  0
  -16.8993    0.7748    0.0000 C   0  0
  -18.1980    1.5271    0.0000 C   0  0  2  0  0  0
  -19.5515    0.9108    0.0000 C   0  0  2  0  0  0
  -20.5513    2.0290    0.0000 C   0  0  2  0  0  0
  -19.7968    3.3254    0.0000 C   0  0  1  0  0  0
  -18.3307    3.0084    0.0000 O   0  0
  -20.4024    4.6985    0.0000 N   0  0
  -21.8800    4.8762    0.0000 C   0  0
  -22.1476    6.3522    0.0000 N   0  0
  -20.8272    7.0622    0.0000 C   0  0
  -19.7431    6.0255    0.0000 C   0  0
  -18.3033    6.4459    0.0000 N   0  0
  -17.9475    7.9031    0.0000 C   0  0
  -19.0316    8.9398    0.0000 N   0  0
  -20.4714    8.5194    0.0000 C   0  0
  -21.5555    9.5561    0.0000 N   0  0
  -22.0436    1.8773    0.0000 O   0  0
  -19.8597   -0.5572    0.0000 O   0  0
   -7.7954    3.0090    0.0000 O   0  0
   -6.5020   -0.7432    0.0000 O   0  0
   -5.1955    3.0045    0.0000 O   0  0
    7.5987    3.2779    0.0000 Na  0  3
    5.0987    3.2779    0.0000 Na  0  3
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  2  1  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 10  1  0
 17 18  2  3
 18  4  1  0
  9 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 34 33  1  6
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 34  1  0
 37 39  1  6
 39 40  1  0
 40 41  2  3
 41 42  1  0
 42 43  2  3
 43 39  1  0
 43 44  1  0
 44 45  2  3
 45 46  1  0
 46 47  2  3
 47 42  1  0
 47 48  1  0
 36 49  1  1
 35 50  1  1
 22 51  1  1
 21 52  1  6
 20 53  1  1
M  CHG  4  27  -1  31  -1  54   1  55   1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24958

> <plate>
PLATE 019

> <well>
G11

> <supplier_cmpd_name>
Flavin Adenine Dinucleotide Disodium

> <ctcr_id>
13387

> <supplier_cmpd_id>
T5067

> <smiles>
CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)([O-])OP(=O)([O-])OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=CN=C6N)O)O)O)O)O.[Na+].[Na+]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{436681,84366-81-4,84366814,"Flavin adenine dinucleotide disodium",FAD-Na2,FADNa2,"Flavin Adenine Dinucleotide Disodium Salt",UNII-67U7UHJ04C,UNII67U7UHJ04C,"Flavin adenine dinucleotide disodium salt 
hydrate",67U7UHJ04C,"FAD disodium salt","Flavine-adenine dinucleotide","Flavineadenine dinucleotide",Riboflavin,T5067,"Flavin Adenine Dinucleotide Disodium"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{2734019}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 10  9  0  0  0  0            999 V2000
    3.9000    2.2500    0.0000 N   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 O   0  0
    0.0007    0.0004    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.4992    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  2  0
  2  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24959

> <plate>
PLATE 019

> <well>
H2

> <supplier_cmpd_name>
L(+)-Tartaric acid

> <ctcr_id>
3643

> <supplier_cmpd_id>
T5059

> <smiles>
NC(C(O)C(O)=O)C(O)=O

> <pd_targets>
{SRR,TSHR,FFP,BLM,KDM4E,CYP3A4,ALDH1A1,CYP1A2,SLC1A3,SLC1A6,SLC1A2,SLC1A1,AMPC}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Epigenetic regulator",Transporter,"Family A G protein-coupled receptor",Transferase,Eraser,"Cytochrome P450",Oxidoreductase,"Electrochemical transporter","Peptide receptor
 (family A GPCR)","Lysine demethylase","Cytochrome P450 family 3","Cytochrome P450 family 1","SLC superfamily of solute carriers","Glycohormone receptor","Jumonji domain-containing","Cytochrome P450 f
amily 3A","Cytochrome P450 family 1A","SLC01 family of amino acid transporters","Cytochrome P450 3A4","Cytochrome P450 1A1",Hydrolase}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"G protein-coupled receptors","Chromatin modifying enzymes","Cytochrome P450","SLC superfamily of solute carriers","Glycoprotein hormone receptors","1.14.11.- Histone d
emethylases","CYP3 family","CYP1 family","SLC1 family of amino acid transporters","Glutamate transporter subfamily"}

> <pathway_reactome>
{Metabolism,"Metabolism of amino acids and derivatives","Serine biosynthesis",Disease,"DNA Repair","Neuronal System","Infectious disease","DNA Double-Strand Break Repair","Metabolism of lipids","Biolo
gical oxidations","Disorders of transmembrane transporters","Transmission across Chemical Synapses","Leishmania infection","Homology Directed Repair","Biosynthesis of specialized proresolving mediator
s (SPMs)","Phase I - Functionalization of compounds","SLC transporter disorders","Neurotransmitter release cycle","Leishmania parasite growth and survival","HDR through Homologous Recombination (HRR) 
or Single Strand Annealing (SSA)","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Cytochrome P450 - arranged by substrate type","Defective SLC1A3 causes episodic ataxia 6 (EA6)","Glutamate Neu
rotransmitter Release Cycle","Defective SLC1A1 is implicated in schizophrenia 18 (SCZD18) and dicarboxylic aminoaciduria (DCBXA)","Anti-inflammatory response favouring Leishmania parasite infection","
HDR through Homologous Recombination (HRR)","Biosynthesis of maresins",Xenobiotics,"ADORA2B mediated anti-inflammatory cytokines production","Homologous DNA Pairing and Strand Exchange","Biosynthesis 
of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{}

> <broad_moa>
{antioxidant}

> <synonyms>
{"HYDROXYASPARTIC ACI","2-azanyl-3-oxidanyl-butanedioic acid","2azanyl3oxidanylbutanedioic acid",AKOS022145819,"D-Aspartic acid,3-hydroxy-, (3R)-","DAspartic acid,3hydroxy, (3R)","DL-erythro-.beta.-Hy
droxyaspartic acid","DLerythro.beta.Hydroxyaspartic acid",MCULE-9532787420,MCULE9532787420,NSC-119128,NSC119128,NSC-119129,NSC119129,NSC-139979,NSC139979,NSC-158204,NSC158204,NSC-158205,NSC158205,NSC-
618260,NSC618260,SDCCGMLS-0066971.,SDCCGMLS0066971.,T5059,T4906,501000,"L(+)-Tartaric acid","D-(-)-Tartaric acid","d,l-threo-3-HYDROXYASPARTIC ACID"}

> <pdid>
PD002539

> <targets>
{}

> <classes>
{"L-aspartate beta-carboxylase inhibitor"}

> <pubchem_cids>
{5425}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 11  9  0  0  1  0            999 V2000
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0  1  0  0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  0
    2.6000   -1.5000    0.0000 N   0  0
    5.2000    0.0000    0.0000 S   0  0
    6.4992    0.7496    0.0000 O   0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.4989   -0.7502    0.0000 O   0  0
    9.0000    0.3750    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  6
  1  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24960

> <plate>
PLATE 019

> <well>
H3

> <supplier_cmpd_name>
L-Cysteic acid monohydrate

> <ctcr_id>
13870

> <supplier_cmpd_id>
T5083

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

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"CYSTEIC ACID MONOHYDRAT","L-Cysteic acid monohydrate","LCysteic acid monohydrate",23537-25-9,23537259,"(R)-2-Amino-3-sulfopropanoic acid hydrate","(R)2Amino3sulfopropanoic acid hydrate","L-Alanine, 
3-sulfo-, hydrate (1:1)","LAlanine, 3sulfo, hydrate (1:1)","L-Alanine, 3-sulfo-, monohydrate","LAlanine, 3sulfo, monohydrate",UNII-VN8X20T18R,UNIIVN8X20T18R,MFCD00149544,"L-Cysteic acid (monohydrate)"
,"LCysteic acid (monohydrate)",VN8X20T18R,T5083}

> <pdid>
PD006724

> <targets>
{mGluR}

> <classes>
{Neuroscience}

> <pubchem_cids>
{12308854}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    3.1884    2.6409    0.0000 C   0  0
    2.3979    3.8950    0.0000 C   0  0
    3.3718    5.0359    0.0000 C   0  0
    4.7577    4.4622    0.0000 C   0  0
    4.6405    2.9668    0.0000 O   0  0
    6.0366    5.2427    0.0000 C   0  0
    7.3540    4.5255    0.0000 O   0  0
    3.0212    6.4943    0.0000 O   0  0
    0.9018    4.0031    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  6  1  0
  9 11  1  0
 11 12  1  0
  8 13  1  0
  7 14  1  0
  4 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19  3  1  0
 19 20  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24961

> <plate>
PLATE 019

> <well>
H4

> <supplier_cmpd_name>
Xanthosine dihydrate

> <ctcr_id>
13744

> <supplier_cmpd_id>
T5084

> <smiles>
C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=O)NC2=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{9-.beta.-D-Ribofuranosylxanthine,9.beta.DRibofuranosylxanthine,".beta.-D-Ribofuranoside, xanthine-9",".beta.DRibofuranoside, xanthine9","9-pentofuranosyl-3,9-dihydro-1H-purine-2,6-dione","9pentofuran
osyl3,9dihydro1Hpurine2,6dione",ACMC-20aj9k,ACMC20aj9k,"Xanthosine (Not validated)",SCHEMBL6676995,CHEMBL1880013,SCHEMBL21602879,NSC18930,9-(3,9(3,4-dihydroxy-5-(hydrox,4dihydroxy5(hydrox,T5084,TMO268
1,"Xanthosine dihydrate",Xanthosine}

> <pdid>
PD087000

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{1189}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 16 16  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0031    0.0000 O   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0039    0.0000 O   0  0
   -3.8933    3.7570    0.0000 P   0  0
   -3.8912    5.2570    0.0000 O   0  0
   -5.1937    3.0092    0.0000 O   0  0
   -5.1912    4.5090    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  6  9  1  0
  9 10  2  0
  5 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 13 16  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24962

> <plate>
PLATE 019

> <well>
H5

> <supplier_cmpd_name>
Pyridoxal 5'-phosphate hydrate

> <ctcr_id>
11364

> <supplier_cmpd_id>
T5085

> <smiles>
Cc1ncc(c(c1O)C=O)COP(=O)(O)O

> <pd_targets>
{P2RX1,P2RX2,AGXT2,GAD1,CBS,KYNU,SHMT1,NFS1,GOT1,OAT,ODC1,AADAT,ABAT,PNPO,SGPL1,TAT,KYAT1,SPTLC2,CSAD,HDC,AZIN2,SDS,GCAT,GLDC,GPT,PSAT1,ALAS1,AGXT,PDXP,SPTLC1,CTH,BCAT1,BCAT2,PLPBP,GOT2,PYGB,PYGM,DDC,
GIG18,GAD2,KYAT3,GADL1,SCLY,IGSF10,PHYKPL,SHMT2,ALAS2,GPT2,MOCOS,SDSL,SRR,SEPSECS,SPTLC3,GAD65,TLH6}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Ligand-gated ion channel",Lyase,Hydrolase,Transferase,Oxidoreductase,Phosphatase,"P2X receptor"}

> <pathway_chembl>
{"Ion channels",Enzymes,"Ligand-gated ion channels","Carboxylases and decarboxylases","Hydrogen sulphide synthesis","GABA turnover","Sphingosine 1-phosphate turnover","Catecholamine turnover","Ceramid
e turnover","2.6.1.42 Branched-chain-amino-acid transaminase","P2X receptors",Decarboxylases,"Sphingosine 1-phosphate lyase","Serine palmitoyltransferase"}

> <pathway_reactome>
{Hemostasis,Metabolism,"Gene expression (Transcription)","Neuronal System","Extracellular matrix organization","Platelet homeostasis","Metabolism of nucleotides","RNA Polymerase II Transcription","Met
abolism of amino acids and derivatives","Metabolism of vitamins and cofactors","Transmission across Chemical Synapses","Metabolism of lipids","Metabolism of carbohydrates","Degradation of the extracel
lular matrix","Metabolism of porphyrins","Platelet calcium homeostasis","Nucleobase catabolism","Generic Transcription Pathway","Selenoamino acid metabolism","Tryptophan catabolism","Metabolism of wat
er-soluble vitamins and cofactors","Sulfur amino acid metabolism","Glutamate and glutamine metabolism","Metabolism of polyamines","Lysine catabolism","Neurotransmitter release cycle","Sphingolipid met
abolism","Phenylalanine and tyrosine metabolism","Histidine catabolism","Threonine catabolism","Glyoxylate metabolism and glycine degradation","Alanine metabolism","Serine biosynthesis","Regulation of
 lipid metabolism by PPARalpha","Branched-chain amino acid catabolism","Glycogen metabolism","Metabolism of amine-derived hormones","Collagen degradation","Heme biosynthesis","Elevation of cytosolic C
a2+ levels","Pyrimidine catabolism","Transcriptional Regulation by MECP2","Metabolism of ingested SeMet",Sec,"MeSec into H2Se","Metabolism of folate and pterines","Molybdenum cofactor biosynthesis","M
ethionine salvage pathway","Regulation of ornithine decarboxylase (ODC)","GABA synthesis",release,"reuptake and degradation","Vitamins B6 activation to pyridoxal phosphate","Sphingolipid de novo biosy
nthesis","Tyrosine catabolism","Phenylalanine metabolism","Degradation of cysteine and homocysteine","Agmatine biosynthesis","Glycine degradation","PPARA activates gene expression","Glycogen breakdown
 (glycogenolysis)","Catecholamine biosynthesis","Selenocysteine synthesis","MECP2 regulates transcription of genes involved in GABA signaling","Degradation of GABA"}

> <broad_targets>
{AADAT,ABAT,AGXT,AGXT2,ALAS1,AZIN2,BCAT1,BCAT2,CBS,CCBL1,CCBL2,CSAD,CTH,DDC,FTCD,GAD1,GAD2,GADL1,GCAT,GLDC,GOT1,GOT2,GPT,GPT2,HDC,IGSF10,KYNU,MOCOS,NFS1,OAT,ODC1,PDXDC1,PDXP,PHYKPL,PNPO,PROSC,PSAT1,PY
GB,PYGL,PYGM,SCLY,SDS,SDSL,SEPSECS,SGPL1,SHMT1,SHMT2,SPTLC1,SPTLC2,SPTLC3,SRR,TAT,THNSL1}

> <broad_moa>
{}

> <synonyms>
{"pyridoxal phosphate",54-47-7,54477,Codecarboxylase,"pyridoxal 5-phosphate","pyridoxal 5phosphate","pyridoxal 5'-phosphate","pyridoxal 5'phosphate","Pyridoxal P",Biosechs,Hairoxal,Pyromijin,Vitazechs
,Pyridoxal-5'-phosphate,Pyridoxal5'phosphate,"Pyridoxyl phosphate",(4-formyl-5-hydroxy-6-methylpyridin-3-yl,(4formyl5hydroxy6methylpyridin3yl,T5085,T3578,"Pyridoxal 5'-phosphate hydrate","Pyridoxal ph
osphate"}

> <pdid>
PD008883

> <targets>
{Metabolism}

> <classes>
{Others}

> <pubchem_cids>
{1051}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 11 10  0  0  1  0            999 V2000
    5.2000    0.0000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0  1  0  0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  0
    2.6000   -1.5000    0.0000 N   0  0
    6.5000    0.7500    0.0000 P   0  0
    7.7992    0.0004    0.0000 O   0  0
    6.5000    2.2500    0.0000 O   0  0
    7.7989    1.5002    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  3  7  1  6
  1  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24963

> <plate>
PLATE 019

> <well>
H6

> <supplier_cmpd_name>
O-PHOSPHO-L-SERINE

> <ctcr_id>
12736

> <supplier_cmpd_id>
T5057

> <smiles>
O(C[C@@H](C(=O)O)N)P(=O)(O)O

> <pd_targets>
{GRM4,GRM8,GRM6,ALDH1A1,CYP1A2,FFP,ALD,GRM7,THRB,BLM,CYP3A4,KDM4E,NFO}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Transcription factor","Epigenetic regulator","Family C G protein-coupled receptor",Oxidoreductase,"Cytochrome P450",Transferase,"Nuclear receptor",Eraser,Hydrolase,"Small 
molecule receptor (family C GPCR)","Cytochrome P450 family 1","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","Lysine demethylase","Neurotransmitter receptor (family C GPCR)","Cytoch
rome P450 family 1A","Nuclear hormone receptor subfamily 1 group A","Cytochrome P450 family 3A","Jumonji domain-containing","Metabotropic glutamate receptor","Cytochrome P450 1A1","Nuclear hormone rec
eptor subfamily 1 group A member 2","Cytochrome P450 3A4"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Cytochrome P450","Nuclear hormone receptors","Chromatin modifying enzymes","Metabotropic glutamate receptors","CYP1 family","1A. Thyroid hormone recep
tors","CYP3 family","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Metabolism of proteins","DNA Repair","Signaling by GPCR","Biological oxidations","Post-translational protein modification","DNA Double-Strand Break Repair","Metaboli
sm of lipids","GPCR downstream signalling","Phase I - Functionalization of compounds",SUMOylation,"Homology Directed Repair","Biosynthesis of specialized proresolving mediators (SPMs)","G alpha (i) si
gnalling events","Ethanol oxidation","Cytochrome P450 - arranged by substrate type","SUMO E3 ligases SUMOylate target proteins","HDR through Homologous Recombination (HRR) or Single Strand Annealing (
SSA)","Biosynthesis of DHA-derived SPMs",Xenobiotics,"SUMOylation of intracellular receptors","HDR through Homologous Recombination (HRR)","Biosynthesis of maresins","Aromatic amines can be N-hydroxyl
ated or N-dealkylated by CYP1A2","Homologous DNA Pairing and Strand Exchange","Biosynthesis of maresin-like SPMs","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{CFTR,GRM4,GRM6,GRM7,GRM8,KCNC4,PDPK1,PIM1,PRKACA,PRKCQ,PYGL,PYGM,REG1A,RHO,SERPINB3,SMAD2,TAOK2}

> <broad_moa>
{"membrane integrity inhibitor"}

> <synonyms>
{Tox21_112050_1,Tox211120501,Tox21-112050-1,"Tox21 112050 1",CCG-204968,CCG204968,CS-7902,CS7902,"L-Serine dihydrogen phosphate (ester)","LSerine dihydrogen phosphate (ester)",O-phospho-L-serine,Ophos
phoLserine,Dexfosfoserine,phosphoserine,407-41-0,407410,O-Phosphoserine,OPhosphoserine,L-O-Phosphoserine,LOPhosphoserine,Fosforina,L-SOP,LSOP,L-Phosphoserine,LPhosphoserine,PHOSPHONOSERINE,3-phosphose
rine,3phosphoserine,"L-Serine O-","LSerine O",T1324,T5057,Phosphoserine,O-PHOSPHO-L-SERINE}

> <pdid>
PD002659

> <targets>
{"Amino Acids and Derivatives","NMDA receptor"}

> <classes>
{Neuroscience,Others}

> <pubchem_cids>
{68841}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 26 28  0  0  1  0            999 V2000
    3.1758    2.6407    0.0000 O   0  0
    2.7140    1.2135    0.0000 C   0  0  1  0  0  0
    3.5957    0.0000    0.0000 C   0  0  2  0  0  0
    5.0965    0.0000    0.0000 N   0  0
    5.8553    1.2801    0.0000 C   0  0
    7.3138    0.9294    0.0000 N   0  0
    7.4305   -0.5652    0.0000 C   0  0
    6.0445   -1.1387    0.0000 C   0  0
    5.8481   -2.6258    0.0000 N   0  0
    7.0378   -3.5394    0.0000 C   0  0
    6.8415   -5.0265    0.0000 N   0  0
    8.4239   -2.9659    0.0000 N   0  0
    8.6202   -1.4788    0.0000 C   0  0
   10.0063   -0.9053    0.0000 O   0  0
    2.7140   -1.2135    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.4540   -2.2420    0.0000 H   0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    1.4540    2.2420    0.0000 H   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 P   0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2636    2.2496    0.0000 O   0  5
   -2.5801   -0.0303    0.0000 O   0  0
   12.5070   -1.1929    0.0000 Na  0  3
  2  1  1  1
  2  3  1  0
  3  4  1  6
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  4  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13  7  1  0
 13 14  2  0
  3 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18  2  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 16  1  0
 21 24  1  0
 21 25  2  0
M  CHG  2  24  -1  26   1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24964

> <plate>
PLATE 019

> <well>
H7

> <supplier_cmpd_name>
GUANOSINE 3':5'-CYCLIC MONOPHOSPHATE SOD

> <ctcr_id>
12796

> <supplier_cmpd_id>
T5065

> <smiles>
O[C@H]1[C@H](N2C=NC3=C2N=C(N)NC3=O)O[C@@]4([H])[C@@]1([H])OP(OC4)([O-])=O.[Na+]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{073248,40732-48-7,40732487,UNII-6WYT1TNR45,UNII6WYT1TNR45,"Sodium guanosine cyclic monophosphate","Guanosine Monophosphate Monosodium Salt","cyclic gmp","Guanosine 3',5'-cyclic monophosphate sodium s
alt","Guanosine 3',5'cyclic monophosphate sodium salt",6WYT1TNR45,GUANOSINE3:5-CYCLICMONOPHOSPHATESODIUMSALT,GUANOSINE3:5CYCLICMONOPHOSPHATESODIUMSALT,MFCD00038424,Mono,T5065,"GUANOSINE 3':5'-CYCLIC M
ONOPHOSPHATE SOD"}

> <pdid>

> <targets>
{PKG}

> <classes>
{"GPCR/G Protein"}

> <pubchem_cids>
{135445730}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 14 12  0  0  1  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 N   0  3
    1.3000    2.2500    0.0000 C   0  0
    0.0011    1.5002    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0  1  0  0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3992    0.0004    0.0000 O   0  0
    9.0999    2.2500    0.0000 O   0  0
    7.7999   -1.5000    0.0000 N   0  0
   12.8999    0.3750    0.0000 Cl  0  5
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  1  1
M  CHG  2   2   1  14  -1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24965

> <plate>
PLATE 019

> <well>
H8

> <supplier_cmpd_name>
Lys(Me)3-OH Chloride

> <ctcr_id>
13872

> <supplier_cmpd_id>
T5066

> <smiles>
C[N+](C)(C)CCCC[C@@H](C(=O)O)N.[Cl-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"YS(ME)3OH CHLORID","H-Lys(Me)3-OH Chloride","HLys(Me)3OH Chloride",55528-53-5,55528535,"(S)-5-Amino-5-carboxy-N,N,N-trimethylpentan-1-aminium chloride","(S)5Amino5carboxyN,N,Ntrimethylpentan1aminium
 chloride","Nepsilon,Nepsilon,Nepsilon-Trimethyllysine (chloride)","Nepsilon,Nepsilon,NepsilonTrimethyllysine (chloride)",MFCD06795777,C9H21N2O2.Cl,HY-N7404,HYN7404,7198AH,AKOS027251083,CS-0119439,CS0
119439,Nepsilo,T5066,"Lys(Me)3-OH Chloride"}

> <pdid>
PD059534

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{57350924}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 64 70  0  0  1  0            999 V2000
   -3.2249    7.9463    0.0000 C   0  0
   -2.2342    6.8201    0.0000 C   0  0
   -2.7135    5.3979    0.0000 C   0  0
   -1.7222    4.2710    0.0000 C   0  0
   -0.2505    4.5651    0.0000 C   0  0
    0.7408    3.4383    0.0000 C   0  0  2  0  0  0
   -0.7296    3.1421    0.0000 C   0  0
    2.2117    3.7368    0.0000 O   0  0
    2.6895    5.1595    0.0000 C   0  0
    4.1604    5.4541    0.0000 O   0  0
    4.6407    6.8751    0.0000 C   0  0  2  0  0  0
    6.1130    7.1667    0.0000 C   0  0
    7.1024    6.0382    0.0000 O   0  0
    8.5746    6.3298    0.0000 C   0  0  2  0  0  0
    9.0551    7.7508    0.0000 O   0  0
   10.5259    8.0453    0.0000 C   0  0
   11.5163    6.9188    0.0000 C   0  0  1  0  0  0
   12.9871    7.2132    0.0000 O   0  0
   11.0359    5.4978    0.0000 C   0  0  2  0  0  0
   12.0263    4.3712    0.0000 O   0  0
    9.5651    5.2033    0.0000 C   0  0  1  0  0  0
    9.0847    3.7823    0.0000 O   0  0
    3.6503    8.0016    0.0000 C   0  0  1  0  0  0
    4.1307    9.4226    0.0000 O   0  0
    2.1795    7.7071    0.0000 C   0  0  2  0  0  0
    1.1891    8.8336    0.0000 O   0  0
    1.6991    6.2861    0.0000 C   0  0  1  0  0  0
    0.2283    5.9917    0.0000 O   0  0
    0.2639    2.0178    0.0000 C   0  0
   -1.1687    1.5733    0.0000 C   0  0
   -1.1886    0.0734    0.0000 C   0  0
    0.2313   -0.3914    0.0000 C   0  0  2  0  0  0
   -0.7845   -1.4951    0.0000 C   0  0
    1.1367    0.8045    0.0000 C   0  0
    2.6251    0.6184    0.0000 C   0  0  2  0  0  0
    3.5305    1.8144    0.0000 O   0  0
    3.2081   -0.7636    0.0000 C   0  0
    2.3028   -1.9596    0.0000 C   0  0
    2.8858   -3.3416    0.0000 C   0  0  1  0  0  0
    3.7912   -2.1457    0.0000 C   0  0
    4.3742   -3.5277    0.0000 C   0  0
    4.9573   -4.9098    0.0000 C   0  0
    4.0519   -6.1057    0.0000 C   0  0  2  0  0  0
    4.6381   -7.4874    0.0000 O   0  0
    6.1276   -7.6714    0.0000 C   0  0
    7.0289   -6.4723    0.0000 O   0  0
    8.5180   -6.6533    0.0000 C   0  0  2  0  0  0
    9.4173   -5.4517    0.0000 C   0  0
    8.8275   -4.0725    0.0000 O   0  0
    9.1058   -8.0333    0.0000 C   0  0  1  0  0  0
   10.5948   -8.2143    0.0000 O   0  0
    8.2046   -9.2324    0.0000 C   0  0  2  0  0  0
    8.7924  -10.6124    0.0000 O   0  0
    6.7155   -9.0514    0.0000 C   0  0  1  0  0  0
    5.8143  -10.2505    0.0000 O   0  0
    2.5635   -5.9196    0.0000 C   0  0
    1.0799   -5.6985    0.0000 C   0  0
    3.1788   -7.2876    0.0000 C   0  0
    1.9805   -4.5376    0.0000 C   0  0
    0.4920   -4.3515    0.0000 C   0  0
   -0.0910   -2.9694    0.0000 C   0  0
    0.8144   -1.7735    0.0000 C   0  0  1  0  0  0
    1.3974   -3.1555    0.0000 C   0  0
   -0.7636    7.1155    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  1
 12 13  1  0
 14 13  1  6
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  6
 19 21  1  0
 21 14  1  0
 21 22  1  1
 11 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  1
 25 27  1  0
 27  9  1  0
 27 28  1  6
  6 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  1
 32 34  1  0
 34 29  1  0
 34 35  1  0
 35 36  1  6
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  6
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  6
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  6
 48 49  1  0
 47 50  1  0
 50 51  1  1
 50 52  1  0
 52 53  1  6
 52 54  1  0
 54 45  1  0
 54 55  1  1
 43 56  1  0
 56 57  1  0
 56 58  1  0
 56 59  1  0
 59 39  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 32  1  0
 62 38  1  0
 62 63  1  6
  2 64  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24966

> <plate>
PLATE 019

> <well>
H9

> <supplier_cmpd_name>
Gynostemma Extract

> <ctcr_id>
7391

> <supplier_cmpd_id>
T6528

> <smiles>
CC(=CCC[C@](C)(OC1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C3CC[C@]4(C)C3[C@H](O)CC5[C@@]6(C)CC[C@H](OC7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@@]45C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"calcium channel modulator"}

> <synonyms>
{"Gynostemma Extract",80321-63-7,80321637,"Gypenoside IX","ginsenoside C-Mx1","ginsenoside CMx1",Gynostemma-Extract,GynostemmaExtract,CHEMBL1095009,HY-N0167,HYN0167,BDBM50317535,s2306,AKOS022168210,ZI
NC245240534,CCG-270573,CCG270573,CS-5342,CS5342,NCGC00386168-01,NCGC0038616801,S844,"Ginsenoside C-Mx1;Gynosaponin I;Gypenoside IX;Notog","Ginsenoside CMx1;Gynosaponin I;Gypenoside IX;Notog",S2306}

> <pdid>
PD021622

> <targets>
{Others,Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{46887681}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 10  9  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7992    0.0004    0.0000 C   0  0
    3.9031    2.2508    0.0000 C   0  0
    2.6053    3.0031    0.0000 O   0  0
    5.2032    2.9990    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  4  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24967

> <plate>
PLATE 019

> <well>
H10

> <supplier_cmpd_name>
Valproic Acid

> <ctcr_id>
5832

> <supplier_cmpd_id>
T7064

> <smiles>
CCCC(CCC)C(O)=O

> <pd_targets>
{AKR1B1,AKR1A1,HDAC2,HDAC1,AKR1B7,TSHR,NPSR1,CHRM1,CYP3A4,NFKB1,ALDH5A1,ACADSB,HDAC9,OGDH,SCN10A,SCN11A,SCN1A,SCN1B,SCN2A,SCN2B,SCN3A,SCN3B,SCN4A,SCN4B,SCN5A,SCN7A,SCN8A,SCN9A}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Membrane receptor","Other cytosolic protein",Oxidoreductase,Eraser,"Family A G protein-coupled receptor","Cytochrome P450","Histone deacetylase","Peptide receptor (fami
ly A GPCR)","Small molecule receptor (family A GPCR)","Cytochrome P450 family 3","HDAC class I","Glycohormone receptor","Short peptide receptor (family A GPCR)","Monoamine receptor","Cytochrome P450 f
amily 3A","HDAC class IIa","Neuropeptide receptor","Acetylcholine receptor","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,Receptors,"1.-.-.- Oxidoreductases","Chromatin modifying enzymes","G protein-coupled receptors","Cytochrome P450","GABA turnover","3.5.1.- Histone deacetylases (HDACs)","Glycoprotein hormone 
receptors","Neuropeptide S receptor","Acetylcholine receptors (muscarinic)","CYP3 family"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)",Disease,"Signal Transduction","Immune System","Neuronal System","Metabolism of lipids","Biological oxidations","RNA Polymerase II Transcription","Disorder
s of Developmental Biology","Infectious disease","Signaling by GPCR","Cytokine Signaling in Immune system","Transmission across Chemical Synapses","Metabolism of amino acids and derivatives","Diseases
 of signal transduction by growth factor receptors and second messengers","The citric acid (TCA) cycle and respiratory electron transport","Metabolism of steroids","Phase II - Conjugation of compounds
","Generic Transcription Pathway","Disorders of Nervous System Development","Leishmania infection","GPCR ligand binding","Biosynthesis of specialized proresolving mediators (SPMs)","Signaling by Inter
leukins","Neurotransmitter release cycle","Branched-chain amino acid catabolism","Signaling by NOTCH1 in Cancer","Pyruvate metabolism and Citric Acid (TCA) cycle","Metabolism of steroid hormones","Glu
tathione conjugation","Transcriptional Regulation by TP53","Pervasive developmental disorders","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","Biosynthesis of DHA-der
ived SPMs","Interleukin-1 family signaling","GABA synthesis",release,"reuptake and degradation","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Citric acid cycle (TCA cycle)","Pregnenolone bio
synthesis","Regulation of TP53 Activity","Loss of function of MECP2 in Rett syndrome","Anti-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors","Biosynthesi
s of maresins","Interleukin-1 signaling","Degradation of GABA","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","Regulation of TP53 Activity through Acetylation","Loss of MECP2 binding abilit
y to 5mC-DNA","ADORA2B mediated anti-inflammatory cytokines production","Muscarinic acetylcholine receptors","Biosynthesis of maresin-like SPMs","MAP3K8 (TPL2)-dependent MAPK1/3 activation"}

> <broad_targets>
{ABAT,ACADSB,ALDH5A1,HDAC1,HDAC2,HDAC9,OGDH,SCN10A,SCN11A,SCN1A,SCN1B,SCN2A,SCN2B,SCN3A,SCN3B,SCN4A,SCN4B,SCN5A,SCN7A,SCN8A,SCN9A}

> <broad_moa>
{"benzodiazepine receptor agonist","HDAC inhibitor"}

> <synonyms>
{"VALPROIC ACID","2-Propylpentanoic acid","2Propylpentanoic acid",99-66-1,99661,"2-Propylvaleric acid","2Propylvaleric acid","Dipropylacetic acid",Depakine,Depakene,Valproate,Ergenyl,"Di-n-propylaceti
c acid","Dinpropylacetic acid",Mylproin,"Pentanoic acid, 2-propyl-","Pentanoic acid, 2propyl","4-Heptanecarboxylic acid","4Heptanecarboxylic acid","n-Dipropylacetic ac","nDipropylacetic ac",T7064,SAM0
02564230,Prestw-1482,"Valproic Acid",CPD000499581,"Valproic acid"}

> <pdid>
PD003158

> <targets>
{Autophagy,HDAC,HIV,Mitophagy,Notch}

> <classes>
{Anti-infection,Autophagy,Cell Cycle/DNA Damage,Epigenetics,Neuronal Signaling,Stem Cell/Wnt}

> <pubchem_cids>
{3121}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 13 13  0  0  0  0            999 V2000
    3.8964    0.7545    0.0000 N   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    5.2003   -1.4932    0.0000 C   0  0
    6.4983   -0.7414    0.0000 O   0  0
    5.2029   -2.9932    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
  2 11  1  0
 11 12  2  0
 11 13  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24968

> <plate>
PLATE 019

> <well>
H11

> <supplier_cmpd_name>
DL-O-Tyrosine

> <ctcr_id>
13640

> <supplier_cmpd_id>
T1695

> <smiles>
NC(Cc1ccccc1O)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{LOTYROSIN,DL-o-Tyrosine,DLoTyrosine,2370-61-8,2370618,"2-amino-3-(2-hydroxyphenyl)propanoic acid","2amino3(2hydroxyphenyl)propanoic acid",O-Tyrosine,OTyrosine,2-Hydroxyphenylalanine,2Hydroxyphenylala
nine,Ortho-tyrosine,Orthotyrosine,2-hydroxy-DL-Phenylalanine,2hydroxyDLPhenylalanine,2-Tyrosine,2Tyrosine,"o-Tyrosine, DL-","oTyrosine, DL",DL-3-(o-Hydroxyphenyl)alanine,DL3(oHydroxyphenyl)alanine,UNI
I-RT7V2WZN17,UNIIRT7V2WZN17,2-Amino-3-(2-hydroxyp,2Amino3(2hydroxyp,T1695,DL-O-Tyrosine}

> <pdid>
PD055785

> <targets>
{"Amino Acids and Derivatives"}

> <classes>
{Others}

> <pubchem_cids>
{91482}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 10  8  0  0  0  0            999 V2000
   10.2999    0.3750    0.0000 Cl  0  0
    0.0007    0.0004    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 O   0  0
    7.7992    0.0004    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24969

> <plate>
PLATE 020

> <well>
A2

> <supplier_cmpd_name>
ALA hydrochloride

> <ctcr_id>
4887

> <supplier_cmpd_id>
T1662

> <smiles>
Cl.NCC(=O)CCC(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{ALAD}

> <broad_moa>
{"oxidizing agent"}

> <synonyms>
{AKOS026750168,FT-0601317,FT0601317,5-ALA,5ALA,"5-Aminolaevulinic acid hydrochloride","5Aminolaevulinic acid hydrochloride","5-Aminolevulinic acid hydrochloride","5Aminolevulinic acid hydrochloride",5
451-09-2,5451092,"Aminolevulinic acid hydrochloride","5-Amino-4-oxopentanoic acid hydrochloride","5Amino4oxopentanoic acid hydrochloride",Levulan,"Levulan Kerastick",5-Aminolevulinic,5Aminolevulinic,T
1662,18509,1504184,"NSC 18509","ALA hydrochloride","AMINOLEVULINIC ACID HYDROCHLORIDE"}

> <pdid>
PD003147

> <targets>
{}

> <classes>
{antineoplastic,"Photosensitizing Agents"}

> <pubchem_cids>
{71773380,9815326,123608}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  8  8  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24970

> <plate>
PLATE 020

> <well>
A3

> <supplier_cmpd_name>
Benzyl alcohol

> <ctcr_id>
10898

> <supplier_cmpd_id>
T0732

> <smiles>
OCC1=CC=CC=C1

> <pd_targets>
{TSHR,CYP142,ADRA2A,ADRA2B,ADRA2C,PNMT,LOXL2}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Glycohormone receptor",Enzyme,Transferase,Oxidoreductase,"Small molecule receptor (family A GPCR)","Monoa
mine receptor","Adrenergic receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Glycoprotein hormone receptors",Enzymes,"Catecholamine turnover","1.4.3.13 Lysyl oxidases"}

> <pathway_reactome>
{Disease,"Infectious disease","Leishmania infection","Leishmania parasite growth and survival","Anti-inflammatory response favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory 
cytokines production",Metabolism,"Extracellular matrix organization","Metabolism of amino acids and derivatives","Collagen formation","Metabolism of amine-derived hormones","Assembly of collagen fibri
ls and other multimeric structures","Catecholamine biosynthesis","Crosslinking of collagen fibrils"}

> <broad_targets>
{}

> <broad_moa>
{"local anesthetic"}

> <synonyms>
{"Sunmorl BK 20","benzyl alcohol",phenylmethanol,benzenemethanol,100-51-6,100516,phenylcarbinol,"Benzoyl alcohol",benzylalcohol,Benzenecarbinol,Hydroxytoluene,"Phenylmethyl alcohol",alpha-Toluenol,alp
haToluenol,(Hydroxymethyl)benzene,Phenolcarbinol,"Benzal alc",T4846,T0732,Benzylamine,"Benzyl alcohol"}

> <pdid>
PD001116

> <targets>
{ALDH}

> <classes>
{Metabolism}

> <pubchem_cids>
{244}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  7  6  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 S   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24971

> <plate>
PLATE 020

> <well>
A4

> <supplier_cmpd_name>
Thiodiglycol

> <ctcr_id>
1502

> <supplier_cmpd_id>
T0329

> <smiles>
OCCSCCO

> <pd_targets>
{TDP1}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

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

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{thiodiglycol,"2,2'-Thiodiethanol","2,2'Thiodiethanol",111-48-8,111488,Thiodiethanol,"Thiodiethylene glycol",Tedegyl,"Bis(2-hydroxyethyl) sulfide","Bis(2hydroxyethyl) sulfide","Kromfax solvent","Ethan
ol, 2,2'-thiobis-","Ethanol, 2,2'thiobis","2,2'-THIOBISETHANOL","2,2'THIOBISETHANOL",Bis(2-hydroxyethyl)sulfide,Bis(2hydroxyethyl)sulfide,"2,2'-Thiodiglycol","2,2'Thiodiglycol","Glyecine A",T0329,1503
325,Thiodiglycol,THIODIGLYCOL}

> <pdid>
PD000998

> <targets>
{}

> <classes>
{antineoplastic,"alkylating agent"}

> <pubchem_cids>
{5447}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8926   -3.7566    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24972

> <plate>
PLATE 020

> <well>
A5

> <supplier_cmpd_name>
Phenyl acetate

> <ctcr_id>
13873

> <supplier_cmpd_id>
T0650

> <smiles>
CC(=O)Oc1ccccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"PHENYL ACETATE",122-79-2,122792,"Acetic acid phenyl ester","Phenol acetate",Acetylphenol,"Acetic acid, phenyl ester","Acetyl phenol","Acetic acid,phenyl ester","Fenylester kyseliny octove",Acetates,
"Fenylester kyseliny octove (Czech)",UNII-355G,UNII355G,T0650,"Phenyl acetate"}

> <pdid>
PD055443

> <targets>
{Others,Endogenous Metabolite}

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

> <pubchem_cids>
{31229}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10  4  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24973

> <plate>
PLATE 020

> <well>
A6

> <supplier_cmpd_name>
Cinene

> <ctcr_id>
12948

> <supplier_cmpd_id>
T1295

> <smiles>
CC(=C)C1CCC(C)=CC1

> <pd_targets>
{LMNA}

> <pathway_gtopdb>
{"Other nuclear protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{NSC757069,LIMONENE,Dipentene,Cinene,138-86-3,138863,Cajeputene,DL-Limonene,DLLimonene,Kautschin,"p-Mentha-1,8-diene","pMentha1,8diene",Dipenten,Eulimen,Nesol,"1,8-p-Menthadiene","1,8pMenthadiene","Cy
clohexene, 1-methyl-4-(1-methylethenyl)-","Cyclohexene, 1methyl4(1methylethenyl)",Polylimonene,Cajeputen,Limonen,Cinen,"Inactive limonene",Aci,T3241,T1295,(R)-(+)-Limonene}

> <pdid>
PD001977

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{22311}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 11 12  0  0  0  0            999 V2000
    0.0887   -2.2858    0.0000 C   0  0
    0.1097   -0.7860    0.0000 C   0  0
    1.4440   -1.4074    0.0000 C   0  0
    1.1881    0.0000    0.0000 C   0  0
    0.0000    0.5484    0.0000 C   0  0
   -1.5537    0.0000    0.0000 C   0  0
   -1.3709   -1.4257    0.0000 C   0  0
    0.0000    2.1386    0.0000 C   0  0
   -1.3883    2.7066    0.0000 C   0  0
    1.1419    3.1112    0.0000 C   0  0
    0.3656    1.0236    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11  2  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24974

> <plate>
PLATE 020

> <well>
A7

> <supplier_cmpd_name>
Eucalyptol

> <ctcr_id>
12040

> <supplier_cmpd_id>
T1714

> <smiles>
CC12CCC(CC1)C(C)(C)O2

> <pd_targets>
{TSHR,LMNA,UCHL1,RECQL,MAPT,TRPM8}

> <pathway_gtopdb>
{"Membrane receptor","Other nuclear protein",Enzyme,"Other cytosolic protein","Ion channel","Family A G protein-coupled receptor",Protease,"Voltage-gated ion channel","Peptide receptor (family A GPCR)
","Cysteine protease","Transient receptor potential channel","Glycohormone receptor","Cysteine protease CA clan","Cysteine protease C12 family"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","G protein-coupled receptors","Peptidases and proteinases","Voltage-gated ion channels","Glycoprotein hormone receptors","CA: Cysteine (C) Peptidases","Transient Rece
ptor Potential channels","C12: Ubiquitin C-terminal hydrolase"}

> <pathway_reactome>
{Disease,"Cell Cycle","Metabolism of proteins","Neuronal System","Transport of small molecules","Infectious disease",Mitotic,"Post-translational protein modification","Transmission across Chemical Syn
apses","Ion channel transport","Leishmania infection","M Phase",Deubiquitination,"Neurotransmitter receptors and postsynaptic signal transmission","Stimuli-sensing channels","Leishmania parasite growt
h and survival","Mitotic Metaphase and Anaphase","UCH proteinases","Activation of NMDA receptors and postsynaptic events","TRP channels","Anti-inflammatory response favouring Leishmania parasite infec
tion","Mitotic Anaphase","Post NMDA receptor activation events","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","
Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ACHE}

> <broad_moa>
{"acetylcholinesterase inhibitor"}

> <synonyms>
{Eucalyptol,cineole,"1,8-Cineole","1,8Cineole",470-82-6,470826,"1,8-Cineol","1,8Cineol",Cajeputol,Zineol,"1,8-Epoxy-p-menthane","1,8Epoxypmenthane",Eucalyptole,Eucapur,"1,3,3-Trimethyl-2-oxabicyclo(2.
2.2)octane","1,3,3Trimethyl2oxabicyclo(2.2.2)octane",Terpan,p-Cineole,pCineole,"1,8-Oxido-p-menthane","1,8Oxidopmenthane",Eukalyptol,CINEOL,Cucalyptol,Soledum,EUCALYP,T1714}

> <pdid>
PD002333

> <targets>
{5-HT,IL-1¦Â,"Potassium Channel",TNF-¦Á}

> <classes>
{Apoptosis,"GPCR/G Protein",Immunology/Inflammation,"Membrane Transporter/Ion Channel",Neuroscience}

> <pubchem_cids>
{2758}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  9  9  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24975

> <plate>
PLATE 020

> <well>
A8

> <supplier_cmpd_name>
Phenethyl alcohol

> <ctcr_id>
1904

> <supplier_cmpd_id>
T0011

> <smiles>
OCCc1ccccc1

> <pd_targets>
{TAAR1,CYP2A5,ADRA1A,HTR2A,HTR1A,HTR1B,HTR1D,HTR1F,HTR2B,HTR2C,HTR3A,HTR3B,HTR4,HTR5A,HTR5B,HTR6,HTR7,CYP2A6,PRSS1,TAAR4,LOXL2}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Trace amine receptor",Enzyme,"Cytochrome P450",Protease,Oxidoreductase,"Cytoc
hrome P450 family 2","Serine protease","Cytochrome P450 family 2A","Serine protease PA clan","Cytochrome P450 2A5","Adrenergic receptor","Serotonin receptor","Cytochrome P450 2A6","Serine protease S1A
 subfamily"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Trace amine receptor",Enzymes,"Cytochrome P450","Peptidases and proteinases","1.4.3.13 Lysyl oxidases",Adrenoceptors,"5-Hydroxytryptamine receptors","CYP2 fam
ily: drug metabolising subset","PA: Serine (S) Peptidases","Orphan and other 7TM receptors","S1: Chymotrypsin","Class A Orphans"}

> <pathway_reactome>
{Disease,"Infectious disease","Leishmania infection","Leishmania parasite growth and survival","Anti-inflammatory response favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory 
cytokines production","Signal Transduction",Metabolism,"Extracellular matrix organization","Signaling by GPCR","Biological oxidations","Metabolism of vitamins and cofactors","Collagen formation","GPCR
 ligand binding","Phase I - Functionalization of compounds","Metabolism of water-soluble vitamins and cofactors","Assembly of collagen fibrils and other multimeric structures","Class A/1 (Rhodopsin-li
ke receptors)","Cytochrome P450 - arranged by substrate type","Cobalamin (Cbl","vitamin B12) transport and metabolism","Crosslinking of collagen fibrils","Amine ligand-binding receptors",Xenobiotics,A
drenoceptors,"Serotonin receptors","CYP2E1 reactions"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{2-PHENYLETHANOL,2PHENYLETHANOL,"Phenethyl alcohol","Phenylethyl alcohol",Benzeneethanol,60-12-8,60128,Phenylethanol,"Benzyl carbinol",Phenethanol,"2-Phenylethyl alcohol","2Phenylethyl alcohol",2-PHEN
YL-ETHANOL,beta-Phenylethanol,betaPhenylethanol,2-Phenylethan-1-Ol,2Phenylethan1Ol,"2-Phenethyl alcohol","2Phenethyl alcohol",Benzylm,T0011,T2935,1505398,Phenethylamine,"PHENYLETHYL ALCOHOL"}

> <pdid>
PD000510

> <targets>
{}

> <classes>
{antimicrobial}

> <pubchem_cids>
{6054}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  4  3  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.8993    0.7496    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24976

> <plate>
PLATE 020

> <well>
A9

> <supplier_cmpd_name>
2-Aminoethanethiol

> <ctcr_id>
10906

> <supplier_cmpd_id>
T1080

> <smiles>
NCCS

> <pd_targets>
{QPCT,TSHR,CYP3A4,MAPT,ALDH1A1,BLM,FFP,LMNA,ALD,NPY2R}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Other cytosolic protein","Other nuclear protein",Aminoacyltransferase,"Family A G protein-coupled receptor","Cytochrome P450",Oxidoreductase,Transferase,"Peptide receptor 
(family A GPCR)","Cytochrome P450 family 3","Glycohormone receptor","Cytochrome P450 family 3A","Short peptide receptor (family A GPCR)","Cytochrome P450 3A4","Neuropeptide Y receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Peptidases and proteinases","G protein-coupled receptors","Cytochrome P450","MH: Metallo (M) Peptidases","Glycoprotein hormone receptors","CYP3 family","Neuropeptide Y receptors","
M28: Aminopeptidase Y"}

> <pathway_reactome>
{"Immune System",Disease,Metabolism,"Neuronal System","DNA Repair","Cell Cycle","Signal Transduction","Innate Immune System","Infectious disease","Metabolism of lipids","Transmission across Chemical S
ynapses","Biological oxidations","DNA Double-Strand Break Repair",Mitotic,"Signaling by GPCR","Neutrophil degranulation","Leishmania infection","Biosynthesis of specialized proresolving mediators (SPM
s)","Neurotransmitter receptors and postsynaptic signal transmission","Phase I - Functionalization of compounds","Homology Directed Repair","M Phase","GPCR ligand binding","Leishmania parasite growth 
and survival","Biosynthesis of DHA-derived SPMs","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)
","Mitotic Metaphase and Anaphase","Class A/1 (Rhodopsin-like receptors)","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of maresins","Post NMDA receptor activation
 events","HDR through Homologous Recombination (HRR)","Mitotic Anaphase","Peptide ligand-binding receptors","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of maresin-like SPMs
","Activation of AMPK downstream of NMDARs","Homologous DNA Pairing and Strand Exchange","Nuclear Envelope (NE) Reassembly","Presynaptic phase of homologous DNA pairing and strand exchange","Initiatio
n of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{NPY2R,SST}

> <broad_moa>
{"tissue transglutaminase inhibitor"}

> <synonyms>
{AMINOETHANETHIO,CYSTEAMINE,2-Aminoethanethiol,2Aminoethanethiol,Mercaptamine,60-23-1,60231,Thioethanolamine,Becaptan,Mercamine,Cysteinamine,beta-Mercaptoethylamine,betaMercaptoethylamine,2-Mercaptoet
hylamine,2Mercaptoethylamine,Cysteamin,Lambraten,Lambratene,beta-Aminoethanethiol,betaAminoethanethiol,Cystagon,Riacon,Decarboxycysteine,Merc,T1080}

> <pdid>
PD000789

> <targets>
{Cystine,NPYR2,"Somatostatin Receptor"}

> <classes>
{"GPCR/G Protein",Others,Proteases/Proteasome}

> <pubchem_cids>
{6058}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  9  9  0  0  0  0            999 V2000
    2.5800    0.0305    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2638   -2.2496    0.0000 O   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9  2  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24977

> <plate>
PLATE 020

> <well>
A10

> <supplier_cmpd_name>
DL-Mevalonolactone

> <ctcr_id>
724

> <supplier_cmpd_id>
T1353

> <smiles>
CC1(O)CCOC(=O)C1

> <pd_targets>
{LMNA}

> <pathway_gtopdb>
{"Other nuclear protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{EVALONICD,"L ACID LACTON",674-26-0,674260,DL-Mevalonolactone,DLMevalonolactone,"DL-Mevalonic acid lactone","DLMevalonic acid lactone",4-Hydroxy-4-methyltetrahydro-2H-pyran-2-one,4Hydroxy4methyltetrah
ydro2Hpyran2one,Mevalonolactone,4-hydroxy-4-methyloxan-2-one,4hydroxy4methyloxan2one,"Mevalonic acid lactone","Mevalonic lactone",(+/-)-Mevalonolactone,(+/)Mevalonolactone,503-48-0,503480,(+/-),(+/),T
1353,Prestw-750,"Mevalonic-D, L acid lactone"}

> <pdid>
PD000226

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{10428}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 32 32  0  0  1  0            999 V2000
    2.5987   -1.5004    0.0000 C   0  0  2  0  0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
    2.7343   -2.9815    0.0000 O   0  0
    4.2010   -3.2956    0.0000 C   0  0  1  0  0  0
    4.9531   -1.9978    0.0000 C   0  0  2  0  0  0
    3.9511   -0.8815    0.0000 C   0  0  1  0  0  0
    4.2566    0.5871    0.0000 O   0  0
    6.4451   -1.8434    0.0000 O   0  0
    4.8054   -4.6666    0.0000 C   0  0
    3.9196   -5.8781    0.0000 O   0  0
    4.5250   -7.2514    0.0000 P   0  0
    6.0162   -7.4132    0.0000 O   0  0
    3.6391   -8.4629    0.0000 O   0  0
    4.2446   -9.8362    0.0000 P   0  0
    5.1305   -8.6258    0.0000 O   0  0
    3.3587  -11.0477    0.0000 O   0  0
    3.9642  -12.4210    0.0000 C   0  0
    3.0783  -13.6326    0.0000 C   0  0
    3.6838  -15.0058    0.0000 N   0  3
    2.7984  -16.2167    0.0000 C   0  0
    5.1750  -15.1676    0.0000 C   0  0
    4.2895  -16.3781    0.0000 C   0  0
    5.7358   -9.9980    0.0000 O   0  5
    5.4109   -6.0410    0.0000 O   0  5
    8.9458   -7.4392    0.0000 Na  0  3
  1  2  1  1
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  2  1  0
  6  9  1  0
  1 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  1  1  0
 13 14  1  6
 12 15  1  6
 11 16  1  1
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 21 30  1  0
 18 31  1  0
M  CHG  4  26   1  30  -1  31  -1  32   1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24978

> <plate>
PLATE 020

> <well>
A11

> <supplier_cmpd_name>
Citicoline

> <ctcr_id>
11027

> <supplier_cmpd_id>
T0136

> <smiles>
[C@@H]1(n2c(=O)nc(cc2)N)O[C@@H]([C@H]([C@H]1O)O)COP(=O)(OP(=O)(OCC[N+](C)(C)C)[O-])[O-].[Na+]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"CITICOLINE SODIUM",33818-15-4,33818154,"IP 302 sodium","Citicoline sodium salt",CDP-choline,CDPcholine,UNII-7XQ5AKD9YD,UNII7XQ5AKD9YD,citicoline,7XQ5AKD9YD,"Citicoline sodium (USAN)",MLS000028567,MF
CD00150508,CDP-cholin,CDPcholin,SMR000058983,DSSTox_CID_25760,DSSToxCID25760,DSSTox-CID-25760,"DSSTox CID 25760",DSSTox_RID_81103,DSSToxRID81103,DSSTox-RID-81103,"DSSTox RID 81103",DS,T1208,"Citicolin
e sodium"}

> <pdid>

> <targets>
{phosphatidylcholine}

> <classes>
{Others}

> <pubchem_cids>
{36605}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 46 52  0  0  1  0            999 V2000
   -2.4701    2.4537    0.0000 C   0  0
   -2.4780    0.9537    0.0000 C   0  0
   -1.1701    0.1892    0.0000 N   0  0
   -2.1650   -1.4293    0.0000 C   0  0
   -1.1841   -1.1841    0.0000 C   0  0  2  0  0  0
   -2.6667   -1.4619    0.0000 C   0  0
   -3.1547   -2.8811    0.0000 O   0  0
   -4.6268   -3.1689    0.0000 C   0  0
   -2.2982   -0.5465    0.0000 C   0  0  2  0  0  0
   -3.5937   -1.3025    0.0000 O   0  0
   -2.3052    0.7287    0.0000 C   0  0
   -1.1981    1.3733    0.0000 C   0  0
   -1.2076    2.8762    0.0000 O   0  0
   -2.5109    3.6188    0.0000 C   0  0
   -0.0841    0.7357    0.0000 C   0  0  1  0  0  0
    0.6937    1.5064    0.0000 C   0  0
    0.5255    2.7396    0.0000 C   0  0
    1.6536    3.2791    0.0000 C   0  0  2  0  0  0
    1.9854    1.8163    0.0000 O   0  0
    4.1059    3.2791    0.0000 C   0  0  1  0  0  0
    5.1381    4.3572    0.0000 O   0  0
    4.7255    5.7993    0.0000 C   0  0
    4.4632    2.0459    0.0000 C   0  0  2  0  0  0
    5.9156    1.6711    0.0000 O   0  0
    2.4944    0.0841    0.0000 C   0  0  2  0  0  0
    3.3223   -1.1613    0.0000 O   0  0
    4.8213   -1.0878    0.0000 C   0  0
    5.2780   -0.1982    0.0000 C   0  0
    5.6348   -2.3480    0.0000 O   0  0
    1.9058   -1.0650    0.0000 C   0  0  1  0  0  0
    0.6796   -1.2822    0.0000 C   0  0  2  0  0  0
    0.1668   -2.6972    0.0000 O   0  0
    1.1310   -3.8462    0.0000 C   0  0
   -0.0771   -0.5325    0.0000 C   0  0
   -0.0841    1.8497    0.0000 C   0  0  1  0  0  0
    1.9198    1.2752    0.0000 C   0  0
    2.5224    2.3752    0.0000 C   0  0  1  0  0  0
    3.9876    2.0494    0.0000 O   0  0
    4.4389    0.6181    0.0000 C   0  0
    3.4252   -0.4875    0.0000 O   0  0
    5.9039    0.2923    0.0000 C   0  0
    6.3571   -1.1376    0.0000 C   0  0
    7.8220   -1.4602    0.0000 C   0  0
    8.8338   -0.3529    0.0000 C   0  0
    8.3808    1.0770    0.0000 C   0  0
    6.9159    1.3997    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  1  0
  5  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 15 12  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  1
 21 22  1  0
 20 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  1
 26 27  1  0
 27 28  1  0
 27 29  2  0
 30 25  1  1
 30 31  1  0
 31 32  1  6
 32 33  1  0
 31 34  1  0
 34  5  1  0
 34 15  1  0
 30 35  1  0
 35  3  1  6
 35 15  1  0
 25 36  1  0
 36 16  1  0
 36 37  1  0
 37 18  1  0
 37 38  1  6
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 41  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24979

> <plate>
PLATE 020

> <well>
B2

> <supplier_cmpd_name>
Aconitine

> <ctcr_id>
1305

> <supplier_cmpd_id>
T2135

> <smiles>
CCN1C[C@]2(COC)[C@H](O)CC(OC)[C@@]34C5C[C@]6(O)[C@@H](OC)[C@H](O)[C@](OC(C)=O)([C@@H]([C@H](OC)C23)[C@@H]14)C5[C@H]6OC(=O)c7ccccc7

> <pd_targets>
{SCN2A,SCN5A}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Voltage-gated sodium channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Voltage-gated sodium channels"}

> <pathway_reactome>
{"Developmental Biology","Nervous system development","Axon guidance","L1CAM interactions","Interaction between L1 and Ankyrins"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{aconitine,SR-05000002091,SR05000002091,Spectrum_000207,Spectrum000207,Spectrum-000207,"Spectrum 000207",Spectrum2_000637,Spectrum2000637,Spectrum2-000637,"Spectrum2 000637",Spectrum3_000269,Spectrum3
000269,Spectrum3-000269,"Spectrum3 000269",Spectrum4_001636,Spectrum4001636,Spectrum4-001636,"Spectrum4 001636",Spectrum5_000451,Spectrum5000451,Spectrum5-000451,"Spectrum5 000451",BSPBio_001718,BSPBi
o001718,BSPBio-001718,"BSPBio 001718",KBioGR_002071,KBioGR002071,KBioGR-002071,"KBioGR 002071",KBioSS_000687,KBioSS000687,KBioSS-000687,"KBioSS 000687",DivK1c_000122,DivK1c000122,DivK1c-000122,"DivK1c
 000122",SPECTRUM1500655,SPBio_000634,SPBio000634,SPBio-000634,"SPBio 000634",HMS500G04,KBio1_000122,KBio1000122,KBio1-000122,"KBio1 000122",KBio2_000687,KBio2000687,KBio2-000687,"KBio2 000687",KBio2_
003255,KBio2003255,KBio2-003255,"KBio2 003255",KB,1500655,ACONITINE}

> <pdid>
PD012058

> <targets>
{}

> <classes>
{"and cardiotoxin",antipyretic,"anesthetic (gastric)"}

> <pubchem_cids>
{6708463}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 29 35  0  0  1  0            999 V2000
   -7.0175   -4.2121    0.0000 C   0  0
   -6.7971   -2.7283    0.0000 O   0  0
   -5.4015   -2.1786    0.0000 C   0  0
   -4.3932   -3.1329    0.0000 C   0  0
   -3.1149   -2.7008    0.0000 C   0  0
   -1.8725   -3.2589    0.0000 N   0  0
   -0.9543   -2.2326    0.0000 C   0  0
    0.3601   -2.5387    0.0000 C   0  0  2  0  0  0
    0.7742   -3.8531    0.0000 C   0  0
    0.0000   -4.8794    0.0000 C   0  0
   -1.4584   -4.5733    0.0000 C   0  0
   -2.4657   -5.6848    0.0000 O   0  0
    2.0166   -4.3572    0.0000 O   0  0
    3.2229   -3.6370    0.0000 C   0  0
    3.5830   -2.5027    0.0000 C   0  0
    2.7728   -1.4944    0.0000 C   0  0
    2.0166    0.9003    0.0000 C   0  0
   -0.8822    1.4404    0.0000 N   0  0
   -2.4487    1.0083    0.0000 C   0  0
   -2.5927   -0.3241    0.0000 C   0  0
   -1.3684   -0.9183    0.0000 C   0  0  1  0  0  0
   -0.4681    0.1080    0.0000 C   0  0  2  0  0  0
    0.8462    0.0000    0.0000 C   0  0
    1.2604   -1.4944    0.0000 C   0  0  2  0  0  0
   -2.7188   -0.9183    0.0000 C   0  0
   -3.7090    0.0180    0.0000 C   0  0
   -5.0234   -0.4141    0.0000 C   0  0
   -6.0621    0.6678    0.0000 O   0  0
   -5.6429    2.1080    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
 11 12  2  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 21 20  1  1
 21  7  1  0
 21 22  1  0
 22 18  1  0
 22 23  1  1
 24 23  1  1
 24  8  1  0
 24 16  1  0
 21 25  1  0
 25  5  2  0
 25 26  1  0
 26 27  2  0
 27  3  1  0
 27 28  1  0
 28 29  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24980

> <plate>
PLATE 020

> <well>
B3

> <supplier_cmpd_name>
Brucin

> <ctcr_id>
1581

> <supplier_cmpd_id>
T0047

> <smiles>
COc1cc2N3C4[C@@H]5C(CC3=O)OCC=C6CN7CC[C@]4([C@@H]7C[C@H]56)c2cc1OC

> <pd_targets>
{CHRM2,CHRM1,CHRM4,CHRM3,TAS2R10,CHRM5}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Taste family G protein-coupled receptor","Small molecule receptor (family A GPCR)","Taste receptor (taste family GPCR)","Monoamine receptor"
,"Acetylcholine receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Acetylcholine receptors (muscarinic)","Orphan and other 7TM receptors","Taste 2 receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","GPCR downstream signalling","Class A/1 (Rhodopsin-like receptors)","G alpha (i) signalling events","Amine ligand-binding receptors","M
uscarinic acetylcholine receptors"}

> <broad_targets>
{CHRM1,CHRM2,CHRM3,CHRM4,CHRM5}

> <broad_moa>
{"glycine receptor antagonist"}

> <synonyms>
{"2,3-Dimethoxystrychnidin-10-one","2,3Dimethoxystrychnidin10one",SR-05000001553,SR05000001553,Spectrum_001121,Spectrum001121,Spectrum-001121,"Spectrum 001121",SpecPlus_000567,SpecPlus000567,SpecPlus-
000567,"SpecPlus 000567",Spectrum2_000564,Spectrum2000564,Spectrum2-000564,"Spectrum2 000564",Spectrum3_000624,Spectrum3000624,Spectrum3-000624,"Spectrum3 000624",Spectrum4_001882,Spectrum4001882,Spec
trum4-001882,"Spectrum4 001882",Spectrum5_000504,Spectrum5000504,Spectrum5-000504,"Spectrum5 000504",BSPBio_002188,BSPBio002188,BSPBio-002188,"BSPBio 002188",KBioGR_002408,KBioGR002408,KBioGR-002408,"
KBioGR 002408",KBioSS_001601,KBioSS001601,KBioSS-001601,"KBioSS 001601",DivK1c_006663,DivK1c006663,DivK1c-006663,"DivK1c 006663",SPECTRUM1500822,SPBio_000348,SPBio000348,SPBio-000348,"SPBio 000348",SC
HEMBL164897,T0047,1500822,Brucin,BRUCINE}

> <pdid>
PD001567

> <targets>
{}

> <classes>
{"central stimulant"}

> <pubchem_cids>
{9649}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 25 31  0  0  1  0            999 V2000
   -2.4657   -5.6848    0.0000 O   0  0
   -1.4584   -4.5733    0.0000 C   0  0
    0.0000   -4.8794    0.0000 C   0  0
    0.7742   -3.8531    0.0000 C   0  0
    2.0166   -4.3572    0.0000 O   0  0
    3.2229   -3.6370    0.0000 C   0  0
    3.5830   -2.5027    0.0000 C   0  0
    2.7728   -1.4944    0.0000 C   0  0
    2.0166    0.9003    0.0000 C   0  0
   -0.8822    1.4404    0.0000 N   0  0
   -2.4487    1.0083    0.0000 C   0  0
   -2.5927   -0.3241    0.0000 C   0  0
   -1.3684   -0.9183    0.0000 C   0  0  1  0  0  0
   -0.4681    0.1080    0.0000 C   0  0
    0.8462    0.0000    0.0000 C   0  0
    1.2604   -1.4944    0.0000 C   0  0  2  0  0  0
    0.3601   -2.5387    0.0000 C   0  0  2  0  0  0
   -0.9543   -2.2326    0.0000 C   0  0
   -1.8725   -3.2589    0.0000 N   0  0
   -3.1149   -2.7008    0.0000 C   0  0
   -4.3932   -3.1329    0.0000 C   0  0
   -5.4015   -2.1786    0.0000 C   0  0
   -5.0234   -0.4141    0.0000 C   0  0
   -3.7090    0.0180    0.0000 C   0  0
   -2.7188   -0.9183    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 13 12  1  1
 13 14  1  0
 14 10  1  0
 14 15  1  0
 16 15  1  1
 16  8  1  0
 16 17  1  0
 17  4  1  1
 17 18  1  0
 18 13  1  0
 18 19  1  0
 19  2  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 13  1  0
 25 20  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24981

> <plate>
PLATE 020

> <well>
B4

> <supplier_cmpd_name>
Strychnine

> <ctcr_id>
4340

> <supplier_cmpd_id>
T0052

> <smiles>
O=C1CC2OCC=C3CN4CC[C@@]56C4C[C@@H]3[C@@H]2C5N1c7ccccc67

> <pd_targets>
{CHRM1,CHRM2,GLRA1,GLRA2,GLRA3,GLRB,CHRM4,CHRM3,SCN1A,SCN2A,SCN3A,CYP3A4,TAS2R10,TAS2R46,CHRNA9,CHRNA10,CHRM5,KMT2A,MEN1}

> <pathway_gtopdb>
{"Membrane receptor","Ion channel",Enzyme,"Unclassified protein","Epigenetic regulator","Family A G protein-coupled receptor","Ligand-gated ion channel","Voltage-gated ion channel","Cytochrome P450","
Taste family G protein-coupled receptor",Reader,"Small molecule receptor (family A GPCR)","Glycine receptor","Voltage-gated sodium channel","Cytochrome P450 family 3","Taste receptor (taste family GPC
R)","Nicotinic acetylcholine receptor",Bromodomain,"Monoamine receptor","Cytochrome P450 family 3A","Nicotinic acetylcholine receptor alpha subunit","Acetylcholine receptor","Cytochrome P450 3A4"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","G protein-coupled receptors","Cytochrome P450","Ligand-gated ion channels","Acetylcholine receptors (muscarinic)","CYP3 family","Glycine receptors","Orphan and other
 7TM receptors","Nicotinic acetylcholine receptors","Taste 2 receptors"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Neuronal System","Signaling by GPCR","Metabolism of lipids","Transmission across Chemical Synapses","GPCR ligand binding","Biosynthesis of specialized proresolving m
ediators (SPMs)","Neurotransmitter receptors and postsynaptic signal transmission","GPCR downstream signalling","Class A/1 (Rhodopsin-like receptors)","Biosynthesis of DHA-derived SPMs","G alpha (i) s
ignalling events","Acetylcholine binding and downstream events","Amine ligand-binding receptors","Biosynthesis of maresins","Postsynaptic nicotinic acetylcholine receptors","Muscarinic acetylcholine r
eceptors","Biosynthesis of maresin-like SPMs","Highly calcium permeable postsynaptic nicotinic acetylcholine receptors"}

> <broad_targets>
{CHRM1,CHRM2,CHRM3,CHRM4,CHRM5,CHRNA10,CHRNA9,GLRA1,GLRA2,GLRA3,GLRB}

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{SR-05000001745,SR05000001745,Spectrum_000205,Spectrum000205,Spectrum-000205,"Spectrum 000205",Spectrum2_000077,Spectrum2000077,Spectrum2-000077,"Spectrum2 000077",Spectrum3_000280,Spectrum3000280,Spe
ctrum3-000280,"Spectrum3 000280",Spectrum4_000607,Spectrum4000607,Spectrum4-000607,"Spectrum4 000607",Spectrum5_001761,Spectrum5001761,Spectrum5-001761,"Spectrum5 001761",BSPBio_001760,BSPBio001760,BS
PBio-001760,"BSPBio 001760",KBioGR_001134,KBioGR001134,KBioGR-001134,"KBioGR 001134",KBioSS_000685,KBioSS000685,KBioSS-000685,"KBioSS 000685",DivK1c_000536,DivK1c000536,DivK1c-000536,"DivK1c 000536",S
PECTRUM1500651,SPBio_000293,SPBio000293,SPBio-000293,"SPBio 000293",CHEBI:91513,HMS501K18,KBio1_000536,KBio1000536,KBio1-000536,"KBio1 000536",KBio2_000685,KBio2000685,KBio2-000685,"KBio2 000685",KBio
2_003253,KBio2003253,KBio2-003253,"KBio2 003253",T0052,1500651,Strychnine,STRYCHNINE}

> <pdid>
PD014394

> <targets>
{}

> <classes>
{"central stimulant"}

> <pubchem_cids>
{5702135}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 13 12  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5978   -1.5022    0.0000 C   0  0  1  0  0  0
   -2.5953   -3.0022    0.0000 O   0  0
   -3.8990   -0.7544    0.0000 C   0  0
   -5.1978   -1.5065    0.0000 N   0  0
   -6.4983   -0.7591    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.0987   -0.7515    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  1  0
  6 12  2  0
 12  2  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24982

> <plate>
PLATE 020

> <well>
B5

> <supplier_cmpd_name>
Phenylephrine hydrochloride

> <ctcr_id>
10923

> <supplier_cmpd_id>
T0453

> <smiles>
Oc1cccc([C@@H](O)CNC)c1.Cl

> <pd_targets>
{HIF1A,ADRA1A,ADRA1D,ADRA1B,ADRA2A,ADRA2B,ADRA2C,ADRB1,ADRB2,ADRB3,NFKB1,TSHR,GAA,BLM,LMNA,KDM4E}

> <pathway_gtopdb>
{"Transcription factor","Membrane receptor","Other cytosolic protein",Enzyme,"Other nuclear protein","Epigenetic regulator","Family A G protein-coupled receptor",Hydrolase,Eraser,"Small molecule recep
tor (family A GPCR)","Peptide receptor (family A GPCR)","Lysine demethylase","Monoamine receptor","Glycohormone receptor","Jumonji domain-containing","Adrenergic receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","3.2.1.- Glycosidases","Chromatin modifying enzymes",Adrenoceptors,"Glycoprotein hormone receptors","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{"Cellular responses to external stimuli","Signal Transduction",Disease,"Immune System","DNA Repair","Cell Cycle","Cellular responses to stress","Signaling by GPCR","Infectious disease","Cytokine Sign
aling in Immune system","Diseases of metabolism","DNA Double-Strand Break Repair",Mitotic,"Cellular response to hypoxia","GPCR ligand binding","Leishmania infection","Signaling by Interleukins","Disea
ses of carbohydrate metabolism","Homology Directed Repair","M Phase","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Class A/1 (Rhodopsin-like receptors)","Leishmania paras
ite growth and survival","Interleukin-1 family signaling","Glycogen storage diseases","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Mitotic Metaphase and Anaphase","Am
ine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Interleukin-1 signaling","Glycogen storage disease type II (GAA)","HDR through Homologous Recombinat
ion (HRR)","Mitotic Anaphase",Adrenoceptors,"ADORA2B mediated anti-inflammatory cytokines production","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Homologous DNA Pairing and Strand Exchange","Nuclear
 Envelope (NE) Reassembly","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ADRA1A,ADRA1B,ADRA1D}

> <broad_moa>
{"adrenergic receptor agonist"}

> <synonyms>
{"PHENYLEPHRINE HYDROCHLORIDE","Phenylephrine HCl",61-76-7,61767,"L-PHENYLEPHRINE HYDROCHLORIDE","LPHENYLEPHRINE HYDROCHLORIDE","Metaoxedrine chloride",Adrianol,Biomydrin,Mydfrin,Neophryn,Nostril,Pref
rin,Rhinall,Neo-Synephrine,NeoSynephrine,"Alcon Efrin",(R)-(-)-Phenylephrine,(R)()Phenylephrine,T0453,"Phenylephrine hydrochloride"}

> <pdid>
PD010076

> <targets>
{"¦Á-adrenergic receptor"}

> <classes>
{"GPCR/G Protein"}

> <pubchem_cids>
{5284443}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 12 12  0  0  1  0            999 V2000
    1.8949   -4.8318    0.0000 O   0  0
    1.0157   -3.6164    0.0000 C   0  0
    1.6281   -2.2462    0.0000 C   0  0  2  0  0  0
    3.1202   -2.0921    0.0000 O   0  0
    0.7500   -1.0323    0.0000 C   0  0  2  0  0  0
    1.2135    0.3943    0.0000 C   0  0  2  0  0  0
    2.6401    0.8578    0.0000 O   0  0
    0.0000    1.2760    0.0000 C   0  0  2  0  0  0
    0.0000    2.7760    0.0000 O   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -2.6401    0.8578    0.0000 O   0  0
   -0.7500   -1.0323    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  2  0
 10 12  1  0
  5 12  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24983

> <plate>
PLATE 020

> <well>
B6

> <supplier_cmpd_name>
Dicurone

> <ctcr_id>
10927

> <supplier_cmpd_id>
T0434

> <smiles>
O=C[C@H](O)[C@@H]1[C@H](O)[C@H](O)C(=O)O1

> <pd_targets>
{CTDSP1,DNMT1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Phosphatase,Writer,"Protein Phosphatase","DNA methyltransferase","Serine/threonine protein phosphatase"}

> <pathway_chembl>
{Enzymes,"2.1.1.- Methyltransferases"}

> <pathway_reactome>
{"Metabolism of proteins","Post-translational protein modification",SUMOylation,"SUMO E3 ligases SUMOylate target proteins","SUMOylation of DNA methylation proteins"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"D-Glucurono-3,6-lactone","DGlucurono3,6lactone",glucuronolactone,32449-92-6,32449926,GLUCUROLACTONE,"D-Glucurono-6,3-lactone","DGlucurono6,3lactone",Glucurone,"D-Glucuronic acid lactone","DGlucuroni
c acid lactone","Glucurono-6,3-lactone","Glucurono6,3lactone","d(+)-glucurono-3,6-lactone","d(+)glucurono3,6lactone",Glucuronosan,Dicurone,"D-Glucofuranuronic acid","DGlucofuranuronic acid",gamma-lact
on,gammalacton,T0434}

> <pdid>
PD013688

> <targets>
{Others,Endogenous Metabolite}

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

> <pubchem_cids>
{92283}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8983   -0.7459    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24984

> <plate>
PLATE 020

> <well>
B7

> <supplier_cmpd_name>
Salicylamide

> <ctcr_id>
1014

> <supplier_cmpd_id>
T0004

> <smiles>
NC(=O)c1ccccc1O

> <pd_targets>
{KDM4E,HPGD,MAPT,RORC,HSD17B10,ALDH1A1,TSHR}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Other cytosolic protein","Transcription factor","Membrane receptor",Eraser,"Nuclear receptor",Oxidoreductase,"Family A G protein-coupled receptor","Lysine demethylase",
"Nuclear hormone receptor subfamily 1","Peptide receptor (family A GPCR)","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group F","Glycohormone receptor","Nuclear hormone receptor s
ubfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","Eicosanoid turnover","Nuclear hormone receptors","G protein-coupled receptors","1.14.11.- Histone demethylases","Prostaglandin synthases","1F. Retinoi
c acid-related orphans","Glycoprotein hormone receptors"}

> <pathway_reactome>
{Metabolism,"Neuronal System","Gene expression (Transcription)",Disease,"Metabolism of lipids","Transmission across Chemical Synapses","RNA Polymerase II Transcription","Metabolism of amino acids and 
derivatives","Biological oxidations","Infectious disease","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcr
iption Pathway","Branched-chain amino acid catabolism","Phase I - Functionalization of compounds","Leishmania infection","Biosynthesis of DHA-derived SPMs","Activation of NMDA receptors and postsynapt
ic events","Transcriptional regulation by RUNX3","Ethanol oxidation","Leishmania parasite growth and survival","Biosynthesis of D-series resolvins","Post NMDA receptor activation events","RUNX3 Regula
tes Immune Response and Cell Migration","Anti-inflammatory response favouring Leishmania parasite infection","Activation of AMPK downstream of NMDARs","ADORA2B mediated anti-inflammatory cytokines pro
duction"}

> <broad_targets>
{}

> <broad_moa>
{"analgesic agent"}

> <synonyms>
{salicylamide,2-Hydroxybenzamide,2Hydroxybenzamide,65-45-2,65452,o-Hydroxybenzamide,oHydroxybenzamide,"Benzamide, 2-hydroxy-","Benzamide, 2hydroxy","Salicylic acid amide",2-Carbamoylphenol,2Carbamoylp
henol,Salamide,Urtosal,2-Carboxamidophenol,2Carboxamidophenol,Flarpirina,Morsarinas,Algamon,Algiamida,Allevin,Amidosal,Andasol,Cetamide,Dolomid,T0004,1500532,Salicylamide,SALICYLAMIDE}

> <pdid>
PD001761

> <targets>
{}

> <classes>
{analgesic}

> <pubchem_cids>
{5147}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11  5  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24985

> <plate>
PLATE 020

> <well>
B8

> <supplier_cmpd_name>
Vanatone

> <ctcr_id>
11320

> <supplier_cmpd_id>
T0021

> <smiles>
CCC(=O)c1ccc(O)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"gonadotropin inhibitor"}

> <synonyms>
{4'-Hydroxypropiophenone,4'Hydroxypropiophenone,Paroxypropione,70-70-2,70702,4-Hydroxypropiophenone,4Hydroxypropiophenone,1-(4-hydroxyphenyl)propan-1-one,1(4hydroxyphenyl)propan1one,Mepal,p-Hydroxypro
piophenone,pHydroxypropiophenone,Paroxypropion,Frenantol,Frenohypon,Profenone,Proxiphenon,Paroxon,p-Propiophenol,pPropiophenol,p-Propionylphenol,pPropionylphenol,1-Propanone,1Propanone,1-(,1(,T0021,Va
natone}

> <pdid>
PD000168

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{6271}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  9  9  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24986

> <plate>
PLATE 020

> <well>
B9

> <supplier_cmpd_name>
Diathesin

> <ctcr_id>
6495

> <supplier_cmpd_id>
T0311

> <smiles>
OCc1ccccc1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"salicyl alcohol","2-HYDROXYBENZYL ALCOHOL","2HYDROXYBENZYL ALCOHOL",90-01-7,90017,2-(Hydroxymethyl)phenol,2(Hydroxymethyl)phenol,Saligenin,"Benzenemethanol, 2-hydroxy-","Benzenemethanol, 2hydroxy","
o-Hydroxybenzyl alcohol","oHydroxybenzyl alcohol",2-Methylolphenol,2Methylolphenol,Saligenol,Diathesin,o-Methylolphenol,oMethylolphenol,2-Hydroxymethylphenol,2Hydroxymethylphenol,o-(Hydroxymethyl)ph,o
(Hydroxymethyl)ph,T0311,1500531,"SALICYL ALCOHOL"}

> <pdid>
PD001762

> <targets>
{}

> <classes>
{"anesthetic (local)",antiinflammatory}

> <pubchem_cids>
{5146}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 20 20  0  0  0  0            999 V2000
    5.1884   -7.5113    0.0000 C   0  0
    5.1901   -6.0113    0.0000 N   0  0
    3.8917   -5.2586    0.0000 C   0  0
    3.8934   -3.7577    0.0000 C   0  0
    2.5949   -3.0050    0.0000 O   0  0
    2.5966   -1.5042    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8990   -0.7582    0.0000 C   0  0
    3.9042    0.7419    0.0000 C   0  0
    5.2058    1.4875    0.0000 C   0  0
    6.5023    0.7331    0.0000 C   0  0
    6.4972   -0.7669    0.0000 C   0  0
    5.1956   -1.5125    0.0000 C   0  0
    6.4902   -5.2631    0.0000 C   0  0
    9.0023   -3.0060    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  6 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  2 19  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24987

> <plate>
PLATE 020

> <well>
B10

> <supplier_cmpd_name>
Diphenhydramine hydrochloride

> <ctcr_id>
10973

> <supplier_cmpd_id>
T0330

> <smiles>
CN(CCOC(c1ccccc1)c1ccccc1)C.Cl

> <pd_targets>
{PMP22,NFO,LMNA,MAPK1,KDM4E,KCNH2,HRH1,SLC22A2,CYP2D6,CHRM1,THPO,HRH4,ADRA1A,SCN1A,SCN2A,SCN3A,CYP1A2,CHRM4,CHRM3,HTT,CHRM5,TSHR,FFP,CHRM2,SLC6A2,HTR2B,HTR2A,SCN5A,HTR2C,SLC22A1}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,"Other nuclear protein","Epigenetic regulator","Ion channel","Membrane receptor",Transporter,Hydrolase,Kinase,Eraser,"Voltage-gated ion channel","Family A G protein-coup
led receptor","Electrochemical transporter","Cytochrome P450",Transferase,"Protein Kinase","Lysine demethylase","Potassium channels","Small molecule receptor (family A GPCR)","SLC superfamily of solut
e carriers","Cytochrome P450 family 2","Voltage-gated sodium channel","Cytochrome P450 family 1","Peptide receptor (family A GPCR)","CMGC protein kinase group","Jumonji domain-containing","Voltage-gat
ed potassium channel","Monoamine receptor","SLC22 family of organic cation and anion transporters","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Glycohormone receptor","SLC06 neurotransmitt
er transporter family","CMGC protein kinase MAPK family","Histamine receptor","Cytochrome P450 2D6","Acetylcholine receptor","Adrenergic receptor","Cytochrome P450 1A1","Serotonin receptor","CMGC prot
ein kinase ERK1"}

> <pathway_chembl>
{Enzymes,"Ion channels",Receptors,Transporters,"Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","Voltage-gated ion channels","G protein-coupled receptors","SLC superfamily of solute carriers","Cyt
ochrome P450","CMGC: Containing CDK",MAPK,GSK3,"CLK families","1.14.11.- Histone demethylases","Potassium channels","Histamine receptors","SLC22 family of organic cation and anion transporters","CYP2 
family: drug metabolising subset","Acetylcholine receptors (muscarinic)",Adrenoceptors,"CYP1 family","Glycoprotein hormone receptors","SLC6 neurotransmitter transporter family","5-Hydroxytryptamine re
ceptors","Voltage-gated sodium channels","Mitogen-activated protein kinases (MAP kinases)","Voltage-gated potassium channels","Organic cation transporters (OCT)","Monoamine transporter subfamily","ERK
 subfamily"}

> <pathway_reactome>
{"Developmental Biology","Cell Cycle","Immune System","Muscle contraction","Signal Transduction","Transport of small molecules",Metabolism,Hemostasis,"Gene expression (Transcription)",Disease,"Nervous
 system development",Mitotic,"Innate Immune System","Cardiac conduction","Signaling by GPCR","SLC-mediated transmembrane transport","Biological oxidations","Platelet activation","signaling and aggrega
tion","RNA Polymerase II Transcription","Infectious disease","Disorders of transmembrane transporters","EGR2 and SOX10-mediated initiation of Schwann cell myelination","M Phase","Toll-like Receptor Ca
scades","Phase 3 - rapid repolarisation","GPCR ligand binding","Transport of bile salts and organic acids","metal ions and amine compounds","Phase I - Functionalization of compounds","Platelet Aggrega
tion (Plug Formation)","Generic Transcription Pathway","Leishmania infection","SLC transporter disorders","Axon guidance","Mitotic Metaphase and Anaphase","Toll Like Receptor 5 (TLR5) Cascade","Class 
A/1 (Rhodopsin-like receptors)","Organic cation/anion/zwitterion transport","Cytochrome P450 - arranged by substrate type","Transcriptional Regulation by MECP2","Leishmania parasite growth and surviva
l","Defective SLC6A2 causes orthostatic intolerance (OI)","L1CAM interactions","Mitotic Anaphase","MyD88 cascade initiated on plasma membrane","Amine ligand-binding receptors","Organic cation transpor
t",Xenobiotics,"Regulation of MECP2 expression and activity","Anti-inflammatory response favouring Leishmania parasite infection","Interaction between L1 and Ankyrins","Nuclear Envelope (NE) Reassembl
y","MAP kinase activation","Histamine receptors","CYP2E1 reactions","Muscarinic acetylcholine receptors",Adrenoceptors,"Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","ADORA2B media
ted anti-inflammatory cytokines production","Serotonin receptors","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are 
inactivated"}

> <broad_targets>
{HRH1}

> <broad_moa>
{"histamine receptor antagonist"}

> <synonyms>
{"DIPHENHYDRAMINE HYDROCHLORIDE",147-24-0,147240,"Diphenhydramine HCl",Dimedrol,Carphenamine,Allergival,Bendylate,Carphenex,Cathejell,Denydryl,Diphamine,Eldadryl,Fenylhist,Noctomin,Paradryl,Restamin,A
mbenyl,Felben,Prodryl,Bena,Alle,T0330,"Diphenhydramine hydrochloride"}

> <pdid>
PD009823

> <targets>
{"H1 receptor"}

> <classes>
{"GPCR/G Protein",Immunology/Inflammation,Neuroscience}

> <pubchem_cids>
{8980}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  7  6  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 N   0  0
    5.1992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24988

> <plate>
PLATE 020

> <well>
B11

> <supplier_cmpd_name>
Isovaleramide

> <ctcr_id>
5669

> <supplier_cmpd_id>
T0361

> <smiles>
CC(C)CC(N)=O

> <pd_targets>
{}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine-derivative receptor (family A GPCR)","Melatonin receptor"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor guanylyl cyclase (RGC) family","Nitric oxide (NO)-sensitive (soluble) guanylyl cyclase"}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"alcohol dehydrogenase inhibitor"}

> <synonyms>
{ISOVALERAMIDE,3-Methylbutanamide,3Methylbutanamide,541-46-8,541468,3-Methylbutyramide,3Methylbutyramide,"Butanamide, 3-methyl-","Butanamide, 3methyl",Isopentanamide,"Isovaleric amide","Isovaleric aci
d amide",UNII-9CP4KB634M,UNII9CP4KB634M,"Isovaleramide (USAN)",NFS1776,.beta.-Methylbutyramide,.beta.Methylbutyramide,9CP4KB634M,NPS-1776,NPS1776,MFCD00014807,be,T0361,S4116,Isovaleramide}

> <pdid>
PD000160

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{10930}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  9  9  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  2  1  0
  8  9  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24989

> <plate>
PLATE 020

> <well>
C2

> <supplier_cmpd_name>
Dihydrothymine

> <ctcr_id>
11563

> <supplier_cmpd_id>
T0532

> <smiles>
CC1CNC(=O)NC1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Dihydrothymine,"5,6-Dihydro-5-methyluracil","5,6Dihydro5methyluracil",696-04-8,696048,"5,6-Dihydrothymine","5,6Dihydrothymine","5-Methyl-5,6-dihydrouracil","5Methyl5,6dihydrouracil","5-Methyldihydrop
yrimidine-2,4(1H,3H)-dione","5Methyldihydropyrimidine2,4(1H,3H)dione","5-methyl-1,3-diazinane-2,4-dione","5methyl1,3diazinane2,4dione","Hydrouracil, 5-methyl-","Hydrouracil, 5methyl",2,4(1H,3H)-Pyrimi
dinedione,3H)Pyrimidinedione,dih,T0532}

> <pdid>
PD055545

> <targets>
{"Nucleoside Analogue"}

> <classes>
{"DNA Damage/DNA Repair"}

> <pubchem_cids>
{93556}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 13 13  0  0  0  0            999 V2000
    5.1937   -3.0093    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2570    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  6  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24990

> <plate>
PLATE 020

> <well>
C3

> <supplier_cmpd_name>
Hydrocaffeic acid

> <ctcr_id>
13874

> <supplier_cmpd_id>
T0539

> <smiles>
OC(=O)CCc1cc(O)c(O)cc1

> <pd_targets>
{P4HA1,PQSD}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Extracellular matrix organization","Collagen formation","Collagen biosynthesis and modifying enzymes"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Dihydrocaffeic acid",1078-61-1,1078611,"3-(3,4-Dihydroxyphenyl)propionic acid","3(3,4Dihydroxyphenyl)propionic acid","Hydrocaffeic acid","3,4-Dihydroxyhydrocinnamic acid","3,4Dihydroxyhydrocinnamic 
acid","3-(3,4-Dihydroxyphenyl)propanoic acid","3(3,4Dihydroxyphenyl)propanoic acid","3,4-Dihydroxyphenylpropionic acid","3,4Dihydroxyphenylpropionic acid","Benzenepropanoic acid",3,4-dihyd,4dihyd,T053
9}

> <pdid>
PD065644

> <targets>
{Antioxidant,Endogenous Metabolite,p38 MAPK}

> <classes>
{oxidation-reduction,MAPK/ERK Pathway,Metabolic Enzyme/Protease}

> <pubchem_cids>
{348154}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 12 13  0  0  0  0            999 V2000
    3.1882    2.6402    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12  5  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24991

> <plate>
PLATE 020

> <well>
C4

> <supplier_cmpd_name>
7-Methylxanthine

> <ctcr_id>
11564

> <supplier_cmpd_id>
T0543

> <smiles>
Cn1cnc2c1c(=O)[nH]c(=O)[nH]2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"adenosine receptor antagonist"}

> <synonyms>
{METHYLXANTHIN,7-Methylxanthine,7Methylxanthine,552-62-5,552625,Heteroxanthine,7-Methylxanthin,7Methylxanthin,"2,6-Dihydroxy-7-methylpurine","2,6Dihydroxy7methylpurine","Xanthine, 7-methyl-","Xanthine
, 7methyl","7-Methyl-1H-purine-2,6(3H,7H)-dione","7Methyl1Hpurine2,6(3H,7H)dione","7-methyl-3H-purine-2,6-dione","7methyl3Hpurine2,6dione","3,7-Dihydro-7-methyl-1H-purine-2,6-dione","3,7Dihydro7methyl
1Hpurine2,6dione",1H-Purine-2,1HPurine2,6-d,6d,T0543}

> <pdid>

> <targets>
{Nucleoside Antimetabolite/Analog,Endogenous Metabolite}

> <classes>
{DNA Damage/DNA Repair,Metabolic Enzyme/Protease}

> <pubchem_cids>
{68374}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 10  8  0  0  0  0            999 V2000
    5.2000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  0
    2.6000   -1.5000    0.0000 N   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7992    0.0004    0.0000 N   0  0
   10.2999    0.3750    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  3  7  1  0
  1  8  1  0
  8  9  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24992

> <plate>
PLATE 020

> <well>
C5

> <supplier_cmpd_name>
D-Ornithine monohydrochloride

> <ctcr_id>
12925

> <supplier_cmpd_id>
T0551

> <smiles>
C(CC(C(=O)O)N)CN.Cl

> <pd_targets>
{FFP,HSD17B10}

> <pathway_gtopdb>
{Enzyme,Transferase,Oxidoreductase}

> <pathway_chembl>
{}

> <pathway_reactome>
{Metabolism,"Metabolism of amino acids and derivatives","Branched-chain amino acid catabolism"}

> <broad_targets>
{GPRC6A}

> <broad_moa>
{"NFkB pathway modulator"}

> <synonyms>
{"(+)ORNITHINE HYDROCHLORID",1069-31-4,1069314,"DL-Ornithine hydrochloride","DLOrnithine hydrochloride","2,5-Diaminopentanoic acid hydrochloride","2,5Diaminopentanoic acid hydrochloride","DL-Ornithine
 monohydrochloride","DLOrnithine monohydrochloride",H-DL-Orn-OH.HCl,HDLOrnOH.HCl,"Ornithine, monohydrochloride","DL-ORNITHINE HCL","DLORNITHINE HCL",MFCD00065398,"DL-Ornithine, hydrochloride","DLOrnit
hine, hydrochloride",T2O2701,T0551,"L(+)-Ornithine hydrochloride","D-Ornithine monohydrochloride"}

> <pdid>
PD007380

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{71598}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11  4  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24993

> <plate>
PLATE 020

> <well>
C6

> <supplier_cmpd_name>
3,5-Dihydroxybenzoic acid

> <ctcr_id>
11696

> <supplier_cmpd_id>
T0570

> <smiles>
OC(=O)c1cc(O)cc(O)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"3,5DIHYDROXYBENZOIC ACID",99-10-5,99105,"alpha-Resorcylic acid","alphaResorcylic acid",5-Carboxyresorcinol,5Carboxyresorcinol,"Benzoic acid, 3,5-dihydroxy-","Benzoic acid, 3,5dihydroxy","a-resorcyli
c acid","aresorcylic acid",UNII-2WC5LMO6L1,UNII2WC5LMO6L1,"3,5-Dihydroxy benzoic acid","3,5Dihydroxy benzoic acid","3,5-Dihydroxy-benzoic acid","3,5Dihydroxybenzoic acid","3,5-DIHYDROXYBENZOATE","3,5D
IHYDROXYBENZOATE","NSC 22948","3,5-DHBA","3,5DHBA",T0570,"3,5-Dihydroxybenzoic acid"}

> <pdid>
PD052105

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{7424}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 62 69  0  0  0  0            999 V2000
    3.8794    3.7535    0.0000 O   0  0
    5.1821    3.0099    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    3.8939    0.7546    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8978   -0.7496    0.0000 C   0  0
   -5.1981   -1.4975    0.0000 C   0  0
   -5.2005   -2.9975    0.0000 C   0  0
   -6.5007   -3.7455    0.0000 C   0  0
   -7.7985   -2.9934    0.0000 C   0  0
   -7.7962   -1.4934    0.0000 C   0  0
   -9.0963   -0.7436    0.0000 O   0  0
  -10.3962   -1.4938    0.0000 C   0  0
  -10.3934   -2.9939    0.0000 O   0  0
  -11.6911   -3.7463    0.0000 C   0  0
  -11.6852   -5.2471    0.0000 C   0  0
  -10.3837   -5.9929    0.0000 O   0  0
  -12.9915   -2.9987    0.0000 C   0  0
  -14.2891   -3.7512    0.0000 O   0  0
  -12.9943   -1.4987    0.0000 C   0  0
  -14.2947   -0.7512    0.0000 O   0  0
  -11.6967   -0.7463    0.0000 C   0  0
  -11.6995    0.7537    0.0000 O   0  0
   -6.4959   -0.7455    0.0000 C   0  0
   -6.4936    0.7545    0.0000 C   0  0
   -7.7914    1.5066    0.0000 O   0  0
   -5.1933    1.5025    0.0000 C   0  0
   -5.1910    3.0025    0.0000 C   0  0
   -6.4888    3.7545    0.0000 O   0  0
   -3.8907    3.7504    0.0000 C   0  0
   -2.5929    2.9983    0.0000 C   0  0
   -2.5953    1.4984    0.0000 C   0  0
   -3.8955    0.7504    0.0000 C   0  0
   -1.2904    3.7440    0.0000 C   0  0
   -1.2854    5.2440    0.0000 O   0  0
    0.0064    2.9901    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -2.5980   -6.0000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -6.0000    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2991   -3.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1953   -6.0031    0.0000 C   0  0
   -6.4956   -5.2554    0.0000 O   0  0
   -5.1932   -7.5031    0.0000 O   0  0
    5.2007   -1.4909    0.0000 C   0  0
    5.2059   -2.9909    0.0000 O   0  0
    6.4972   -0.7364    0.0000 C   0  0
    7.7988   -1.4819    0.0000 O   0  0
    6.4920    0.7636    0.0000 C   0  0
    7.7884    1.5180    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 20  1  0
 29 30  1  0
 18 31  2  0
 31 14  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 13  1  0
 40 34  1  0
 38 41  1  0
 41 42  1  0
 41 43  2  0
 12 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 48 50  2  0
 50 44  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 53  7  1  0
 53 11  2  0
 46 54  1  0
 54 55  1  0
 54 56  2  0
  5 57  1  0
 57 58  1  0
 57 59  1  0
 59 60  1  0
 59 61  1  0
 61  3  1  0
 61 62  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24994

> <plate>
PLATE 020

> <well>
C7

> <supplier_cmpd_name>
Sennoside A

> <ctcr_id>
5312

> <supplier_cmpd_id>
T0966

> <smiles>
OCC1OC(Oc2cccc3C(C4c5cccc(OC6OC(CO)C(O)C(O)C6O)c5C(=O)c7c(O)cc(cc47)C(O)=O)c8cc(cc(O)c8C(=O)c23)C(O)=O)C(O)C(O)C1O

> <pd_targets>
{AQP3,POL,REP,SERPINE1,USP2,HKDC1,L3MBTL1,TDP1,KDM4A}

> <pathway_gtopdb>
{Enzyme,Hydrolase,"Secreted protein",Transferase,"Epigenetic regulator",Protease,Reader,Eraser,"Cysteine protease","Methyl-lysine/arginine binding protein","Lysine demethylase","Cysteine protease CA c
lan","MBT domain","Jumonji domain-containing","Cysteine protease C19 family"}

> <pathway_chembl>
{"Ion channels","Other ion channels",Aquaporins,"Other protein targets","Anti-infective targets","Viral protein targets","Coronavirus (CoV) proteins",Enzymes,"Peptidases and proteinases","Chromatin mo
difying enzymes","CA: Cysteine (C) Peptidases","1.14.11.- Histone demethylases","C19: Ubiquitin-specific protease"}

> <pathway_reactome>
{"Transport of small molecules","Aquaporin-mediated transport","Passive transport by Aquaporins",Disease,"Gene expression (Transcription)","Infectious disease","RNA Polymerase II Transcription","SARS-
CoV Infections","Generic Transcription Pathway","SARS-CoV-2 Infection","Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer","SARS-CoV-2 Genome Replication and Transcription","SMAD2/SMAD3:SMAD4
 heterotrimer regulates transcription","Replication of the SARS-CoV-2 genome","DNA Repair","DNA Double-Strand Break Repair","Nonhomologous End-Joining (NHEJ)","DNA Double Strand Break Response","Trans
criptional Regulation by TP53","Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks","Regulation of TP53 Activity","Regulation of TP53 Expression 
and Degradation","Regulation of TP53 Activity through Methylation","Regulation of TP53 Degradation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Sennosides,Sennaglucosides,"Sennoside A&B",517-43-1,517431,Senna-lax,Sennalax,"Sennoside (JAN)","Sennosides A and B",SENNA,"EINECS 208-238-9","EINECS 2082389",SennosideA,"Senna glycosides",NSC112929,
NSC112930,"Sennoside A1 , HPLC Grade",CHEMBL54481,"SENNOSIDES, USP STANDARD",S,S4033,S4018,"Sennoside A","Sennoside B"}

> <pdid>
PD000748

> <targets>
{PDGFR,Others}

> <classes>
{}

> <pubchem_cids>
{5199}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 45 47  0  0  1  0            999 V2000
   10.2876    2.6226    0.0000 Na  0  3
    7.7827    2.5211    0.0000 C   0  0
    7.7876    1.5211    0.0000 O   0  0
    6.4920    0.7636    0.0000 C   0  0  2  0  0  0
    5.1903    1.5091    0.0000 C   0  0  1  0  0  0
    5.1882    3.0099    0.0000 O   0  0
    6.4865    3.7630    0.0000 C   0  0
    7.3533    3.2645    0.0000 N   0  0
    6.4844    5.2630    0.0000 O   0  0
    3.8939    0.7546    0.0000 C   0  0  1  0  0  0
    2.5923    1.5001    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0  2  0  0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1984    1.4977    0.0000 N   0  0
   -6.4971    0.7454    0.0000 C   0  0
   -6.4945   -0.7546    0.0000 O   0  0
   -7.7984    1.4932    0.0000 C   0  0
   -9.0975    0.7432    0.0000 C   0  0
  -10.3966    1.4932    0.0000 C   0  0
  -10.3966    2.9932    0.0000 C   0  0
  -11.6957    3.7431    0.0000 O   0  5
   -9.0976    3.7432    0.0000 C   0  0
   -9.0945    5.2440    0.0000 C   0  0
   -7.7937    5.9926    0.0000 C   0  0
   -7.7907    7.4934    0.0000 C   0  0
   -6.4906    8.2416    0.0000 C   0  0
   -9.0885    8.2457    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    5.2007   -1.4909    0.0000 O   0  0
    6.4972   -0.7364    0.0000 C   0  0
    7.7754    0.0485    0.0000 C   0  0
    6.4671   -2.2361    0.0000 C   0  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  1  0
  7  9  2  0
  5 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  1
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  3
 32 33  1  0
 32 34  1  0
 29 35  2  0
 35 24  1  0
 20 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 17  1  0
 39 40  2  0
 40 14  1  0
 40 41  1  0
 12 42  1  0
 42 43  1  0
 43  4  1  0
 43 44  1  0
 43 45  1  0
M  CHG  2   1   1  28  -1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24995

> <plate>
PLATE 020

> <well>
C8

> <supplier_cmpd_name>
Albamycinsodium

> <ctcr_id>
10992

> <supplier_cmpd_id>
T0974

> <smiles>
[Na+].CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc([O-])c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Cathomycin,"NOVOBIOCIN SODIUM",Albamycin,"Novobiocin (Sodium)",1476-53-5,1476535,"Novobiocin sodium (Albamycin)",HY-B0425A,HYB0425A,HMS3714H09,s2492,CCG-220834,CCG220834,SW199300-2,SW1993002,T0974,Al
bamycinsodium}

> <pdid>

> <targets>
{ABCG2,DNA gyrase,Bile salt export pump,Topo I,Antibiotic,Autophagy,Bacterial}

> <classes>
{DNA Damage/DNA Repair,Membrane transporter/Ion channel,Anti-infection,Autophagy}

> <pubchem_cids>
{54726514}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 40 43  0  0  1  0            999 V2000
    6.3990   -6.3774    0.0000 Cl  0  0
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 O   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -5.1961   -6.0000    0.0000 C   0  0
   -5.1961   -7.5000    0.0000 C   0  0  2  0  0  0
   -6.4764   -6.7185    0.0000 O   0  0
   -3.8971   -8.2500    0.0000 C   0  0
   -2.5980   -7.5000    0.0000 C   0  0  2  0  0  0
   -1.2998   -8.2531    0.0000 O   0  0
   -1.3019   -9.7539    0.0000 C   0  0
   -0.0055  -10.5085    0.0000 C   0  0
   -0.0107  -12.0085    0.0000 C   0  0
    1.2858  -12.7630    0.0000 N   0  0
   -1.3123  -12.7540    0.0000 C   0  0
   -1.3175  -14.2540    0.0000 O   0  0
   -2.6087  -11.9995    0.0000 C   0  0
   -3.9104  -12.7450    0.0000 C   0  0
   -2.6036  -10.4995    0.0000 O   0  0
   -2.5980   -6.0000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -6.0000    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2991   -3.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1596   -8.9800    0.0000 C   0  0
   -6.4587   -9.7299    0.0000 O   0  0
   -3.8602   -9.7310    0.0000 C   0  0
   -3.8599  -11.2310    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 19 20  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 21  1  0
 19 30  1  0
 30 14  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 11  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36  4  1  0
 36  8  2  0
 16 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24996

> <plate>
PLATE 020

> <well>
C9

> <supplier_cmpd_name>
Doxorubicin hydrochloride

> <ctcr_id>
3694

> <supplier_cmpd_id>
T1020

> <smiles>
Cl.COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](OC5CC(N)C(O)C(C)O5)c4c(O)c3C(=O)c12)C(=O)CO

> <pd_targets>
{HSP90AA1,HSP90AB1,HIF1A,MAPT,RORC,MAPK1,POLB,SKA,FTL,KEAP1,NFE2L2,S100A4,THRB,STX1,ALDH1A1,FFP,NS1,ALD,GLF,KMT2A,MEN1,RECQL,KDM4E,STAT6,APAF1,BLM,USP2,TGR,NPSR1,CYP3A4,TIM23,BRCA1,POL,"REVERSE TRANSC
RIPTASE",HINDIIIR,NR5A1,TOP1,TOP2A,TOP2B,RAD51,HTR1B,HTR4,CISD1,LANA1,TERT,RNASE1,ALOX15,CASP9,CASP1,MMP2,ABCB1,PAX8,DHCR7,EBP,ABCC1,CHRM1,ERBB2,LCK,EPAS1,SLCO1B3,AURKA,FYN,ABCC4,NS3,HTT}

> <pathway_gtopdb>
{"Other cytosolic protein","Transcription factor",Enzyme,"Unclassified protein","Epigenetic regulator","Membrane receptor",Transporter,"Nuclear receptor",Kinase,Oxidoreductase,Transferase,Isomerase,Re
ader,Eraser,Protease,"Family A G protein-coupled receptor","Cytochrome P450",Hydrolase,"Primary active transporter","Electrochemical transporter","Nuclear hormone receptor subfamily 1","Protein Kinase
",Bromodomain,"Lysine demethylase","Cysteine protease","Peptide receptor (family A GPCR)","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 5","Small molecule receptor (family A GPCR)","M
etallo protease","ATP-binding cassette","SLC superfamily of solute carriers","Nuclear hormone receptor subfamily 1 group F","CMGC protein kinase group","Nuclear hormone receptor subfamily 1 group A","
Jumonji domain-containing","Cysteine protease CA clan","Short peptide receptor (family A GPCR)","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 5 group A","Monoamine receptor","Cystein
e protease CD clan","Metallo protease MAM clan","ABCB subfamily","ABCC subfamily","TK protein kinase group","SLC21/SLCO family of organic anion transporting polypeptides","Other protein kinase group",
"Nuclear hormone receptor subfamily 1 group F member 3","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 1 group A member 2","Cysteine protease C1A family","Cysteine protease C19 
family","Neuropeptide receptor","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 5 group A member 1","Serotonin receptor","Cysteine protease C14 family","Metallo protease M10A subfamily","Ace
tylcholine receptor","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Src family","Other protein kinase AUR family","CMGC protein kinase ERK1","Tyrosine protein kinase SrcA","Serine prot
ease","Serine protease PA clan","Serine protease S29 family"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets",Transporters,"Nuclear hormone receptors","Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","Transcription factors","Peptidases and proteinases","G protein
-coupled receptors","Cytochrome P450","Heat shock proteins","DNA topoisomerases","Eicosanoid turnover","ATP-binding cassette transporter family","Catalytic receptors","SLC superfamily of solute carrie
rs","1F. Retinoic acid-related orphans","CMGC: Containing CDK",MAPK,GSK3,"CLK families","1A. Thyroid hormone receptors","1.14.11.- Histone demethylases","STAT transcription factors","CA: Cysteine (C) 
Peptidases","Neuropeptide S receptor","CYP3 family","5A. Fushi tarazu F1-like receptors","5-Hydroxytryptamine receptors",Lipoxygenases,"CD: Cysteine (C) Peptidases","MA: Metallo (M) Peptidases","ABCB 
subfamily","ABCC subfamily","Acetylcholine receptors (muscarinic)","Receptor kinases","SLCO family of organic anion transporting polypeptides","Mitogen-activated protein kinases (MAP kinases)","C19: U
biquitin-specific protease","C14: Caspase","M10: Matrix metallopeptidase","TK: Tyrosine kinase","Other protein kinases","ERK subfamily","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinase
s (nRTKs)","Aurora kinase (Aur) family","Type I RTKs: ErbB (epidermal growth factor) receptor family","Src family","2.1.1.43 Histone methyltransferases (HMTs)"}

> <pathway_reactome>
{"Cellular responses to external stimuli","Neuronal System","Gene expression (Transcription)","Immune System","DNA Repair","Vesicle-mediated transport","Metabolism of proteins",Metabolism,"Programmed 
Cell Death",Disease,"Cell Cycle","Signal Transduction",Autophagy,"Developmental Biology",Hemostasis,"Cellular responses to stress","Transmission across Chemical Synapses","RNA Polymerase II Transcript
ion","Innate Immune System","Base Excision Repair","Membrane Trafficking","Post-translational protein modification","Biological oxidations",Apoptosis,"DNA Double-Strand Break Repair","Infectious disea
se","Metabolism of lipids",Mitotic,"Signaling by GPCR","Chromosome Maintenance","Chaperone Mediated Autophagy","Nervous system development","Abacavir transport and metabolism","Platelet activation","s
ignaling and aggregation","Cellular response to hypoxia","Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway","Toll-like Receptor Cascades","Resolution of 
Abasic Sites (AP sites)","trans-Golgi Network Vesicle Budding",SUMOylation,"Phase I - Functionalization of compounds","Cytosolic sensors of pathogen-associated DNA","Intrinsic Pathway for Apoptosis","
Homology Directed Repair","Leishmania infection","Biosynthesis of specialized proresolving mediators (SPMs)","Mitotic G2-G2/M phases","Mitotic G1 phase and G1/S transition","GPCR ligand binding","Telo
mere Maintenance","Axon guidance","Abacavir transmembrane transport","Fatty acid metabolism","HIV Infection","Metabolism of steroids","Response to elevated platelet cytosolic Ca2+","Oxygen-dependent p
roline hydroxylation of Hypoxia-inducible Factor Alpha","Activation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX3","Toll Like Receptor 5 (TLR5) Cascade","Resolution o
f AP sites via the multiple-nucleotide patch replacement pathway","Golgi Associated Vesicle Biogenesis","SUMO E3 ligases SUMOylate target proteins","Ethanol oxidation","STING mediated induction of hos
t immune responses","Apoptotic factor-mediated response","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Transcriptional Regulation by TP53","Leishmania parasite growth 
and survival","Biosynthesis of DHA-derived SPMs","G2/M Transition","G0 and Early G1","Class A/1 (Rhodopsin-like receptors)","Extension of Telomeres","Biosynthesis of DPA-derived SPMs","EPH-Ephrin sign
aling","Arachidonic acid metabolism","Semaphorin interactions","Host Interactions of HIV factors","Bile acid and bile salt metabolism","Platelet degranulation","Post NMDA receptor activation events","
RUNX3 Regulates Immune Response and Cell Migration","MyD88 cascade initiated on plasma membrane","PCNA-Dependent Long Patch Base Excision Repair","SUMOylation of intracellular receptors","STAT6-mediat
ed induction of chemokines","Cytochrome c-mediated apoptotic response","HDR through Homologous Recombination (HRR)","Regulation of TP53 Activity","Anti-inflammatory response favouring Leishmania paras
ite infection","Biosynthesis of maresins","Centrosome maturation","SUMOylation of DNA replication proteins","Transcription of E2F targets under negative control by DREAM complex","Amine ligand-binding
 receptors","Telomere Extension By Telomerase","Biosynthesis of DPAn-3 SPMs","TP53 Regulates Transcription of Cell Death Genes","EPH-ephrin mediated repulsion of cells","Synthesis of Leukotrienes (LT)
 and Eoxins (EX)","Sema4D in semaphorin signaling","The role of Nef in HIV-1 replication and disease pathogenesis","Recycling of bile acids and salts","Activation of AMPK downstream of NMDARs","MAP ki
nase activation","Formation of apoptosome","Homologous DNA Pairing and Strand Exchange","Regulation of TP53 Expression and Degradation","ADORA2B mediated anti-inflammatory cytokines production","Biosy
nthesis of maresin-like SPMs","Loss of proteins required for interphase microtubule organization from the centrosome","Serotonin receptors","Biosynthesis of DPAn-3-derived protectins and resolvins","T
P53 Regulates Transcription of Caspase Activators and Caspases","Muscarinic acetylcholine receptors","Sema4D induced cell migration and growth-cone collapse","Nef-mediates down modulation of cell surf
ace receptors by recruiting them to clathrin adapters","Regulation of TP53 Activity through Phosphorylation","Nef and signal transduction","MAPK targets/ Nuclear events mediated by MAP kinases","Regul
ation of the apoptosome activity","Presynaptic phase of homologous DNA pairing and strand exchange","Regulation of TP53 Degradation","Loss of Nlp from mitotic centrosomes","Nef Mediated CD4 Down-regul
ation","ERK/MAPK targets","ERKs are inactivated","Transcriptional Regulation by MECP2","Transcriptional regulation by RUNX1","Regulation of MECP2 expression and activity","RUNX1 regulates genes involv
ed in megakaryocyte differentiation and platelet function"}

> <broad_targets>
{CHD1,TOP2A}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{"ADM hydrochloride",25316-40-9,25316409,"Hydroxydaunorubicin hydrochloride","Epirubicin HCl","FI 6804","4-epi-Adriamycin hydrochloride","4'epiAdriamycin hydrochloride",56390-09-1,56390091,MLS00270210
7,"DOX HCl",NSC123127,"Doxorubicin, Hydrochloride",14-Hydroxydaunorubicin,14Hydroxydaunorubicin,"Doxorubicin hydrochloride_AOD",T0125,T1020,123127,NSC256942,"NSC 123127","Epirubicin hydrochloride","Do
xorubicin hydrochloride"}

> <pdid>
PD000383

> <targets>
{}

> <classes>
{"Topoisomerase II Inhibitors"}

> <pubchem_cids>
{32874,5458238,68441416}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 28 29  0  0  1  0            999 V2000
    6.2131   -0.5115    0.0000 C   0  0
    6.3863   -2.0014    0.0000 C   0  0  1  0  0  0
    5.4921   -3.1605    0.0000 C   0  0  2  0  0  0
    3.9989   -3.3121    0.0000 N   0  0
    3.1203   -2.0953    0.0000 C   0  0
    3.7348   -0.7270    0.0000 O   0  0
    1.6271   -2.2470    0.0000 C   0  0
    1.0150   -3.6174    0.0000 N   0  0
    1.8950   -4.8332    0.0000 O   0  0
    1.2829   -6.2035    0.0000 C   0  0
   -0.2091   -6.3581    0.0000 C   0  0
    0.4029   -4.9888    0.0000 C   0  0
    2.1629   -7.4193    0.0000 C   0  0
    3.6549   -7.2647    0.0000 O   0  0
    1.5511   -8.7889    0.0000 O   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 S   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -2.6401    0.8578    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 N   0  0
    6.6050   -4.1115    0.0000 C   0  0
    6.7410   -5.6053    0.0000 O   0  0
    7.5507   -2.9471    0.0000 N   0  0
    9.0375   -2.7930    0.0000 S   0  0
    9.6491   -1.4234    0.0000 O   0  0
    9.9181   -4.0073    0.0000 O   0  0
   10.5294   -2.6377    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  1
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  2  0
  7 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 16  1  0
  3 22  1  0
 22 23  2  0
 22 24  1  0
 24  2  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 25 28  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24997

> <plate>
PLATE 020

> <well>
C10

> <supplier_cmpd_name>
Aztreonam

> <ctcr_id>
4065

> <supplier_cmpd_id>
T1029

> <smiles>
C[C@H]1[C@H](NC(=O)C(=N\OC(C)(C)C(O)=O)/c2csc(N)n2)C(=O)N1[S](O)(=O)=O

> <pd_targets>
{IMPA1,BLAACC-4,AMPC,"BLA LAT-2",BLAPER-2,MRCA,DACA,DACB,DACC,FTSI,MRCB,MRDA,PBPC}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Hydrolase,Protease,"Serine protease","Serine protease SE clan","Serine protease unclassified","Serine protease S11 family"}

> <pathway_chembl>
{Enzymes,"Inositol phosphate turnover","Inositol monophosphatase"}

> <pathway_reactome>
{Metabolism,"Inositol phosphate metabolism","Synthesis of IP2",IP,"and Ins in the cytosol"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial cell wall synthesis inhibitor"}

> <synonyms>
{RESTW18,SQ-26776,SQ26776,78110-38-0,78110380,Primbactam,aztreonam,Azactam,SQ-28429,SQ28429,Azthreonam,MFCD00072145,NSC646279,CHEMBL158,"SQ 26776",UNII-G2B4VE5GH8,UNIIG2B4VE5GH8,NSC-646279,C13H17N5O8S
2,G2B4VE5GH8,CHEBI:161680,"Squibb 26776",SR-01000841814,SR01000841814,"Aztreonam (Azactam, Cayston)",Azetre,T1029,Prestw-185,Aztreonam}

> <pdid>
PD000615

> <targets>
{Antibiotic,Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
{9568617,5742832}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 23 22  0  0  1  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0  2  0  0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   10.2982   -0.0037    0.0000 O   0  0
   10.2982   -1.5037    0.0000 C   0  0  2  0  0  0
    8.9982   -2.2537    0.0000 C   0  0  1  0  0  0
    8.9982   -3.7537    0.0000 O   0  0
    7.6982   -1.5037    0.0000 C   0  0
    7.6982   -0.0037    0.0000 O   0  0
    6.3990   -2.2533    0.0000 O   0  0
   11.5982   -2.2537    0.0000 C   0  0
   11.5982   -3.7537    0.0000 O   0  0
   12.8975   -1.5041    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13  6  1  0
 15 14  1  1
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 18 20  2  0
 15 21  1  0
 21 22  1  0
 21 23  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24998

> <plate>
PLATE 020

> <well>
C11

> <supplier_cmpd_name>
Epinephrine bitartrate

> <ctcr_id>
7558

> <supplier_cmpd_id>
T1047

> <smiles>
CNC[C@H](O)c1ccc(O)c(O)c1.O[C@H]([C@@H](O)C(O)=O)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"L-Epinephrine (Bitartrate)","LEpinephrine (Bitartrate)","Epinephrine bitartrate",51-42-3,51423,"Epinephrine acid tartrate","Adrenaline bitartrate","l-Epinephrine bitartrate","lEpinephrine bitartrate
","adrenaline tartrate",UNII-30Q7KI53AK,UNII30Q7KI53AK,"l-Adrenaline bitartrate","lAdrenaline bitartrate",D02149,30Q7KI53AK,"Epinephrine hydrogen tar",S2521,"Epinephrine Bitartrate","Epinephrine Bitar
trate"}

> <pdid>

> <targets>
{"Adrenergic Receptor"}

> <classes>
{"GPCR & G Protein"}

> <pubchem_cids>
{5815}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 13 13  0  0  1  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0  2  0  0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13  6  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
24999

> <plate>
PLATE 020

> <well>
D2

> <supplier_cmpd_name>
L-Adrenaline

> <ctcr_id>
7830

> <supplier_cmpd_id>
T1071

> <smiles>
CNC[C@H](O)c1ccc(O)c(O)c1

> <pd_targets>
{TDP1,FFP,RORC,ADRA2B,ADRB3,MAPT,HTR7,ADRA1A,SLC6A2,ADRA1B,DRD2,ADRB2,KMT2A,ALD,GRK2,ADRA2C,APEX1,MEN1,ADRA2A,ADRB1,SLC22A1,PMP22,BLM,TGR,KDM4E,NPSR1,CYP2D6,THPO,ADRA1D,HIF1A,MAPK1,CYP3A4,ALDH1A1,CYP1
A2,ABCC1,RECQL,TSHR,HSD17B10,ALOX15,CHRM1,GAA,RXFP1,NFKB1,MTOR,CA1,TNF}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Membrane receptor","Other cytosolic protein",Transporter,"Epigenetic regulator","Unclassified protein",Hydrolase,Transferase,"Nuclear receptor","Family A G protein-coup
led receptor","Electrochemical transporter",Reader,Kinase,Eraser,"Nuclear hormone receptor subfamily 1","Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers",Bromodomain,"Prot
ein Kinase","Lysine demethylase","Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group F","Monoamine receptor","SLC06 neurotransmitter transporter family","AGC protein kinase 
group","SLC22 family of organic cation and anion transporters","Jumonji domain-containing","Short peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group F member 3","Adrenergic 
receptor","Serotonin receptor","Dopamine receptor","AGC protein kinase GRK family","Neuropeptide receptor","AGC protein kinase BARK subfamily","Secreted protein","Cytochrome P450",Oxidoreductase,"Prim
ary active transporter",Lyase,"Cytochrome P450 family 2","Cytochrome P450 family 3","Cytochrome P450 family 1","ATP-binding cassette","Cytochrome P450 family 2D","CMGC protein kinase group","Cytochrom
e P450 family 3A","Cytochrome P450 family 1A","ABCC subfamily","Glycohormone receptor","Relaxin-like peptide receptor (family A GPCR)","Atypical protein kinase group","Cytochrome P450 2D6","CMGC prote
in kinase MAPK family","Cytochrome P450 3A4","Cytochrome P450 1A1","Acetylcholine receptor","Relaxin receptor","Atypical protein kinase PIKK family","CMGC protein kinase ERK1","Atypical protein kinase
 FRAP subfamily"}

> <pathway_chembl>
{Receptors,Transporters,Enzymes,"Nuclear hormone receptors","G protein-coupled receptors","SLC superfamily of solute carriers","Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","1F. Retinoic acid-r
elated orphans",Adrenoceptors,"5-Hydroxytryptamine receptors","SLC6 neurotransmitter transporter family","Dopamine receptors","2.1.1.43 Histone methyltransferases (HMTs)","AGC: Containing PKA",PKG,"PK
C families","SLC22 family of organic cation and anion transporters","1.14.11.- Histone demethylases","Neuropeptide S receptor","Monoamine transporter subfamily","G protein-coupled receptor kinases (GR
Ks)","Organic cation transporters (OCT)","Beta-adrenergic receptor kinases (&beta;ARKs)","Cytochrome P450","ATP-binding cassette transporter family","Eicosanoid turnover","3.2.1.- Glycosidases","Carbo
nic anhydrases","CYP2 family: drug metabolising subset","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP3 family","CYP1 family","ABCC subfamily","Glycoprotein hormone receptors",Lipoxygenases,"Ace
tylcholine receptors (muscarinic)","Relaxin family peptide receptors",Atypical,"Mitogen-activated protein kinases (MAP kinases)","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","ERK su
bfamily","FRAP subfamily"}

> <pathway_reactome>
{"DNA Repair","Gene expression (Transcription)","Signal Transduction",Disease,"Neuronal System","Transport of small molecules","Developmental Biology","DNA Double-Strand Break Repair","RNA Polymerase 
II Transcription","Signaling by GPCR","Infectious disease","Transmission across Chemical Synapses","Disorders of transmembrane transporters","Intracellular signaling by second messengers","Base Excisi
on Repair","SLC-mediated transmembrane transport","Nervous system development","Nonhomologous End-Joining (NHEJ)","Generic Transcription Pathway","GPCR ligand binding","Leishmania infection","Neurotra
nsmitter receptors and postsynaptic signal transmission","SLC transporter disorders","DAG and IP3 signaling","Resolution of Abasic Sites (AP sites)","Transport of bile salts and organic acids","metal 
ions and amine compounds","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Homology Directed Repair","Transcriptional regulation by RUNX3","Class A/1 (Rhodopsin-like receptors)","Leis
hmania parasite growth and survival","Activation of NMDA receptors and postsynaptic events","Defective SLC6A2 causes orthostatic intolerance (OI)","Transcriptional regulation by RUNX1","CaM pathway","
Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Organic cation/anion/zwitterion transport","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)",
"RUNX3 Regulates Immune Response and Cell Migration","Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Post NMDA receptor activation events","RUNX1
 regulates genes involved in megakaryocyte differentiation and platelet function","Calmodulin induced events","PCNA-Dependent Long Patch Base Excision Repair","Organic cation transport","HDR through H
omologous Recombination (HRR)",Adrenoceptors,"ADORA2B mediated anti-inflammatory cytokines production","Activation of AMPK downstream of NMDARs","Dopamine receptors","Homologous DNA Pairing and Strand
 Exchange","Presynaptic phase of homologous DNA pairing and strand exchange",Metabolism,Hemostasis,"Cellular responses to external stimuli","Immune System","Biological oxidations","Platelet activation
","signaling and aggregation","Cellular responses to stress","Innate Immune System","Metabolism of lipids","Metabolism of amino acids and derivatives","Diseases of metabolism","Cytokine Signaling in I
mmune system","Phase I - Functionalization of compounds","Platelet Aggregation (Plug Formation)","Cellular response to hypoxia","Toll-like Receptor Cascades","Biosynthesis of specialized proresolving 
mediators (SPMs)","Fatty acid metabolism","Branched-chain amino acid catabolism","Diseases of carbohydrate metabolism","Signaling by Interleukins","Cytochrome P450 - arranged by substrate type","Oxyge
n-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Toll Like Receptor 5 (TLR5) Cascade","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Arachidonic acid metabolism","Biosynt
hesis of DPA-derived SPMs","Glycogen storage diseases","Interleukin-1 family signaling","Transcriptional Regulation by TP53","Interleukin-12 family signaling","Interleukin-10 signaling",Xenobiotics,"M
yD88 cascade initiated on plasma membrane","Biosynthesis of maresins","Synthesis of Leukotrienes (LT) and Eoxins (EX)","Biosynthesis of DPAn-3 SPMs","Glycogen storage disease type II (GAA)","Interleuk
in-1 signaling","Regulation of TP53 Activity","Interleukin-12 signaling","CYP2E1 reactions","MAP kinase activation","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-deal
kylated by CYP1A2","Biosynthesis of DPAn-3-derived protectins and resolvins","Muscarinic acetylcholine receptors","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Regulation of TP53 Expression and Degrad
ation","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","MAPK targets/ Nuclear events mediated by MAP kinases","Regulation of TP53 Degradation","ERK/MAPK targets","
ERKs are inactivated"}

> <broad_targets>
{ADRA1A,ADRA1B,ADRA1D,ADRA2A,ADRA2B,ADRA2C,ADRB1,ADRB2,ADRB3,PAH,TNF}

> <broad_moa>
{"adrenergic receptor agonist","carbonic anhydrase activator",neurotransmitter}

> <synonyms>
{ADRENALIN,epinephrine,l-Adrenaline,lAdrenaline,L-epinephrine,Lepinephrine,51-43-4,51434,Adrenalin,adrenaline,Levoepinephrine,Adnephrine,Chelafrin,Epinefrina,Epinephran,Epirenan,(-)-Adrenaline,()Adren
aline,Nephridine,Adrenal,Epifrin,Renoform,Epipen,Vasoconstrictine,Hypernephrin,Renostypticin,Supr,S2522,L-Adrenaline}

> <pdid>
PD003193

> <targets>
{Others}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{5816}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  1  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  1  1  0
  7 10  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25000

> <plate>
PLATE 020

> <well>
D3

> <supplier_cmpd_name>
4-aminobenzoic acid

> <ctcr_id>
13875

> <supplier_cmpd_id>
T1311

> <smiles>
c1(C(=O)O)ccc(cc1)N

> <pd_targets>
{CA2,CA1,FOLP,TSHR,ACHE,AMPC,POBA}

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

> <pathway_chembl>
{Enzymes,Receptors,"Carbonic anhydrases","G protein-coupled receptors","Acetylcholine turnover","Glycoprotein hormone receptors"}

> <pathway_reactome>
{"Transport of small molecules","Immune System",Disease,Metabolism,"O2/CO2 exchange in erythrocytes","Cytokine Signaling in Immune system","Infectious disease","Metabolism of lipids","Erythrocytes tak
e up carbon dioxide and release oxygen","Signaling by Interleukins","Leishmania infection","Phospholipid metabolism","Interleukin-12 family signaling","Leishmania parasite growth and survival","Glycer
ophospholipid biosynthesis","Interleukin-12 signaling","Anti-inflammatory response favouring Leishmania parasite infection","Synthesis of PC","Gene and protein expression by JAK-STAT signaling after I
nterleukin-12 stimulation","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"AMINOBENZOIC ACI","4-aminobenzoic acid","4aminobenzoic acid",150-13-0,150130,"p-aminobenzoic acid","paminobenzoic acid",PABA,"para-aminobenzoic acid","paraaminobenzoic acid","AMINOBENZOIC ACID","Vit
amin BX",p-Carboxyaniline,pCarboxyaniline,4-Carboxyaniline,4Carboxyaniline,Sunbrella,"Benzoic acid, 4-amino-","Benzoic acid, 4amino",p-Carboxyphenylamine,pCarboxyphenylamine,Hachemina,Paraminol,1-Amin
o,1Amino,T1311}

> <pdid>
PD008010

> <targets>
{"Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{978}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 49 46  0  0  0  0            999 V2000
   25.1938    0.6204    0.0000 O   0  0
   22.6938    0.6204    0.0000 O   0  0
   20.1938    0.6204    0.0000 O   0  0
   17.6938    0.6204    0.0000 O   0  0
   15.1938    0.6204    0.0000 O   0  0
   12.6938    0.6204    0.0000 O   0  0
   10.1938    0.6204    0.0000 O   0  0
    7.6938    0.6204    0.0000 O   0  0
   -0.0133   -5.9950    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    1.2935   -3.7495    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    2.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990    2.2508    0.0000 C   0  0
   -0.4333    2.7514    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 O   0  0
   -3.8972    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -5.3512    4.4919    0.0000 C   0  0
   -6.6112    3.4635    0.0000 C   0  0
   -7.4928    2.2499    0.0000 C   0  0
   -6.6112    1.0364    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.3512    0.0080    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -1.2990   -2.2500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -7.0732    4.8913    0.0000 C   0  0
   -6.2824    6.1452    0.0000 C   0  0
   -7.2560    7.2863    0.0000 C   0  0
   -6.9050    8.7447    0.0000 O   0  0
   -8.6421    6.7131    0.0000 O   0  0
   -8.5252    5.2176    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    5.1932   -3.0130    0.0000 O   0  0
    3.8864   -5.2585    0.0000 C   0  0
    5.1828   -6.0130    0.0000 O   0  0
    2.5847   -6.0040    0.0000 C   0  0
    2.5796   -7.5040    0.0000 O   0  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 25  1  0
 30 31  1  0
 30 32  1  0
 32 21  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 18  1  0
 35 36  1  0
 35 37  1  0
 37 14  1  0
 27 38  1  0
 38 39  2  3
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 38  1  0
 12 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46 48  1  0
 48 10  1  0
 48 49  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25001

> <plate>
PLATE 020

> <well>
D4

> <supplier_cmpd_name>
Ouabain octahydrate

> <ctcr_id>
216

> <supplier_cmpd_id>
T1318

> <smiles>
O.O.O.O.O.O.O.O.CC1OC(OC2CC(O)C3(CO)C4C(O)CC5(C)C(CCC5(O)C4CCC3(O)C2)C6=CC(=O)OC6)C(O)C(O)C1O

> <pd_targets>
{ATP1A2,ATP1B1,GMNN,ATP1A1,ATP1A3,ATP1A4,ATP1B2,ATP1B3,FXYD2,LMNA,PMP22,TP53,KLF5,AMPC,STAT3,KCNH2}

> <pathway_gtopdb>
{Transporter,"Unclassified protein","Other nuclear protein","Transcription factor",Enzyme,"Ion channel","Primary active transporter",Hydrolase,"Voltage-gated ion channel","P-type ATPase","Potassium ch
annels","Sodium potassium ATPase","Voltage-gated potassium channel"}

> <pathway_chembl>
{"Other protein targets","Ion channels",Transporters,"Transcription factors","Voltage-gated ion channels","P-type ATPases","STAT transcription factors","Potassium channels","P2C P-type ATPases","Volta
ge-gated potassium channels",Na<sup>+</sup>/K<sup>+</sup>-ATPases}

> <pathway_reactome>
{"Cell Cycle","Developmental Biology",Disease,"Muscle contraction",Mitotic,"Nervous system development","Cell Cycle Checkpoints","Transcriptional regulation of granulopoiesis","Diseases of signal tran
sduction by growth factor receptors and second messengers","Cardiac conduction","Infectious disease","Mitotic G1 phase and G1/S transition","M Phase","EGR2 and SOX10-mediated initiation of Schwann cel
l myelination","G1/S DNA Damage Checkpoints","Signaling by FGFR in disease","Phase 3 - rapid repolarisation","SARS-CoV Infections","G1/S Transition","Mitotic Metaphase and Anaphase","p53-Dependent G1/
S DNA damage checkpoint","Signaling by FGFR1 in disease","Potential therapeutics for SARS","Activation of the pre-replicative complex","Mitotic Anaphase","p53-Dependent G1 DNA Damage Response","FGFR1 
mutant receptor activation","Nuclear Envelope (NE) Reassembly","Stabilization of p53","Signaling by cytosolic FGFR1 fusion mutants","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation o
f the E3 ubiquitin ligase COP1"}

> <broad_targets>
{ATP1A1}

> <broad_moa>
{"ATPase inhibitor"}

> <synonyms>
{11018-89-6,11018896,LS-15273,LS15273,T1318,S4016,"Ouabain octahydrate",Ouabain}

> <pdid>
PD002643

> <targets>
{"Sodium Channel"}

> <classes>
{"Transmembrane Transporters"}

> <pubchem_cids>
{22495228}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 11 10  0  0  1  0            999 V2000
    5.2000    0.0000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0  1  0  0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  0
    2.6000   -1.5000    0.0000 N   0  0
    6.5000    0.7500    0.0000 P   0  0
    7.7992    0.0004    0.0000 O   0  0
    6.5000    2.2500    0.0000 O   0  0
    7.7989    1.5002    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  3  7  1  6
  1  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25002

> <plate>
PLATE 020

> <well>
D5

> <supplier_cmpd_name>
Phosphoserine

> <ctcr_id>
12736

> <supplier_cmpd_id>
T1324

> <smiles>
O(C[C@@H](C(=O)O)N)P(=O)(O)O

> <pd_targets>
{GRM4,GRM8,GRM6,ALDH1A1,CYP1A2,FFP,ALD,GRM7,THRB,BLM,CYP3A4,KDM4E,NFO}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Transcription factor","Epigenetic regulator","Family C G protein-coupled receptor",Oxidoreductase,"Cytochrome P450",Transferase,"Nuclear receptor",Eraser,Hydrolase,"Small 
molecule receptor (family C GPCR)","Cytochrome P450 family 1","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","Lysine demethylase","Neurotransmitter receptor (family C GPCR)","Cytoch
rome P450 family 1A","Nuclear hormone receptor subfamily 1 group A","Cytochrome P450 family 3A","Jumonji domain-containing","Metabotropic glutamate receptor","Cytochrome P450 1A1","Nuclear hormone rec
eptor subfamily 1 group A member 2","Cytochrome P450 3A4"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Cytochrome P450","Nuclear hormone receptors","Chromatin modifying enzymes","Metabotropic glutamate receptors","CYP1 family","1A. Thyroid hormone recep
tors","CYP3 family","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Metabolism of proteins","DNA Repair","Signaling by GPCR","Biological oxidations","Post-translational protein modification","DNA Double-Strand Break Repair","Metaboli
sm of lipids","GPCR downstream signalling","Phase I - Functionalization of compounds",SUMOylation,"Homology Directed Repair","Biosynthesis of specialized proresolving mediators (SPMs)","G alpha (i) si
gnalling events","Ethanol oxidation","Cytochrome P450 - arranged by substrate type","SUMO E3 ligases SUMOylate target proteins","HDR through Homologous Recombination (HRR) or Single Strand Annealing (
SSA)","Biosynthesis of DHA-derived SPMs",Xenobiotics,"SUMOylation of intracellular receptors","HDR through Homologous Recombination (HRR)","Biosynthesis of maresins","Aromatic amines can be N-hydroxyl
ated or N-dealkylated by CYP1A2","Homologous DNA Pairing and Strand Exchange","Biosynthesis of maresin-like SPMs","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{CFTR,GRM4,GRM6,GRM7,GRM8,KCNC4,PDPK1,PIM1,PRKACA,PRKCQ,PYGL,PYGM,REG1A,RHO,SERPINB3,SMAD2,TAOK2}

> <broad_moa>
{"membrane integrity inhibitor"}

> <synonyms>
{Tox21_112050_1,Tox211120501,Tox21-112050-1,"Tox21 112050 1",CCG-204968,CCG204968,CS-7902,CS7902,"L-Serine dihydrogen phosphate (ester)","LSerine dihydrogen phosphate (ester)",O-phospho-L-serine,Ophos
phoLserine,Dexfosfoserine,phosphoserine,407-41-0,407410,O-Phosphoserine,OPhosphoserine,L-O-Phosphoserine,LOPhosphoserine,Fosforina,L-SOP,LSOP,L-Phosphoserine,LPhosphoserine,PHOSPHONOSERINE,3-phosphose
rine,3phosphoserine,"L-Serine O-","LSerine O",T1324,T5057,Phosphoserine,O-PHOSPHO-L-SERINE}

> <pdid>
PD002659

> <targets>
{"Amino Acids and Derivatives","NMDA receptor"}

> <classes>
{Neuroscience,Others}

> <pubchem_cids>
{68841}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 32 34  0  0  0  0            999 V2000
    5.1966    1.5103    0.0000 C   0  0
    5.1945    3.0103    0.0000 N   0  0
    3.8941    3.7597    0.0000 C   0  0
    2.5972    3.0060    0.0000 C   0  0
    2.6015    1.5060    0.0000 O   0  0
    1.2961    3.7523    0.0000 C   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -0.0128    6.0039    0.0000 N   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -5.2089    5.9859    0.0000 N   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -5.1977    2.9828    0.0000 O   0  0
   -5.1903    1.4820    0.0000 C   0  0
   -3.8861    0.7409    0.0000 O   0  0
   -3.8757   -0.7590    0.0000 C   0  0
   -5.1696   -1.5180    0.0000 C   0  0
   -6.4738   -0.7770    0.0000 C   0  0
   -6.4841    0.7230    0.0000 C   0  0
   -7.7884    1.4639    0.0000 N   0  0
   -2.5724   -1.5031    0.0000 C   0  0
   -1.2772   -0.7464    0.0000 C   0  0
   -2.5641   -3.0031    0.0000 N   0  0
   -2.6005    2.9949    0.0000 C   0  0
   -2.5953    1.4949    0.0000 O   0  0
    1.2918    5.2523    0.0000 O   0  0
    2.5887    6.0060    0.0000 C   0  0
    3.8898    5.2597    0.0000 C   0  0
    5.1730    4.4829    0.0000 C   0  0
    3.8503    6.7592    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 21 22  1  0
 18 23  1  0
 23 24  1  0
 23 25  1  0
 14 26  1  0
 26  8  1  0
 26 27  1  0
  6 28  1  0
 28 29  1  0
 29 30  1  0
 30  3  1  0
 30 31  1  0
 30 32  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25003

> <plate>
PLATE 020

> <well>
D6

> <supplier_cmpd_name>
Gentamycin sulfate

> <ctcr_id>
11014

> <supplier_cmpd_id>
T1326

> <smiles>
CNC1C(O)C(OC2C(N)CC(N)C(OC3OC(CCC3N)C(C)N)C2O)OCC1(C)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{25876-11-3,25876113,CHEMBL117044,STL483172,FT-0668967,FT0668967,T1326,"Gentamycin sulfate"}

> <pdid>
PD013973

> <targets>
{"DNase I",DHFR,"16S ribosome","30S ribosome"}

> <classes>
{Metabolism,Microbiology&Virology}

> <pubchem_cids>
{588785}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 33 33  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -0.3115    2.9665    0.0000 N   0  0
    0.6928    4.0817    0.0000 C   0  0  1  0  0  0
    0.4810    5.5489    0.0000 C   0  0  1  0  0  0
    1.8348    6.1949    0.0000 C   0  0  1  0  0  0
    2.8675    5.1070    0.0000 C   0  0  2  0  0  0
    2.1519    3.7886    0.0000 O   0  0
    4.3525    5.3058    0.0000 C   0  0
    4.9246    6.6933    0.0000 O   0  0
    6.4122    6.8924    0.0000 P   0  0
    7.3276    5.7041    0.0000 O   0  0
    5.8410    5.5055    0.0000 O   0  0
    6.9843    8.2799    0.0000 O   0  0
    8.4719    8.4791    0.0000 P   0  0
    9.3873    7.2908    0.0000 O   0  0
    7.9007    7.0921    0.0000 O   0  5
    9.0440    9.8666    0.0000 O   0  0
   10.5316   10.0658    0.0000 P   0  0
   11.1034   11.4525    0.0000 O   0  0
   11.4470    8.8775    0.0000 O   0  0
   12.0184   10.2641    0.0000 O   0  5
    2.1080    7.6698    0.0000 O   0  0
   -0.8417    6.2564    0.0000 O   0  0
   17.0192    4.9764    0.0000 Na  0  3
   14.5192    4.9764    0.0000 Na  0  3
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  5  7  1  0
  4  8  1  0
  8  9  2  3
  9 10  1  0
 10  3  1  0
 11 10  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
 14 16  1  1
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 13 30  1  6
 12 31  1  6
M  CHG  4  24  -1  29  -1  32   1  33   1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25004

> <plate>
PLATE 020

> <well>
D7

> <supplier_cmpd_name>
Adenosine 5'-triphosphate disodium salt

> <ctcr_id>
13024

> <supplier_cmpd_id>
T1352

> <smiles>
C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)([O-])OP(=O)(O)[O-])O)O.[Na+].[Na+]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{8765,987-65-5,987655,"Adenosine triphosphate disodium","ATP disodium","ATP disodium salt","Adenosine 5'-triphosphate disodium salt","Adenosine 5'triphosphate disodium salt","Disodium ATP",Adetide,"Di
sodium adenosine triphosphate",Triphosadenine,Adetphos,"Adenosine 5'-Triphosphate, disodium salt","Adenosine 5'Triphosphate, disodium salt",T,T2812,T1352,"Adenosine disodium triphosphate"}

> <pdid>

> <targets>
{"P2X Receptor"}

> <classes>
{"Membrane Transporter/Ion Channel"}

> <pubchem_cids>
{13803}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    7.5957    3.5683    0.0000 C   0  0
    6.5937    4.6845    0.0000 C   0  0
    7.0599    6.1103    0.0000 O   0  0
    5.1253    4.3743    0.0000 N   0  0
    4.6588    2.9478    0.0000 C   0  0
    3.1904    2.6376    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11  7  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25005

> <plate>
PLATE 020

> <well>
D8

> <supplier_cmpd_name>
N-Acetyl-5-hydroxytryptamine

> <ctcr_id>
12697

> <supplier_cmpd_id>
T1354

> <smiles>
CC(=O)NCCc1c[nH]c2c1cc(cc2)O

> <pd_targets>
{CYP2D6,KDM4E,BLM,HPGD,CYP3A4,CYP1A2,NQO2,MTNR1B,MTNR1A,MAPT,NPSR1,SPR,ALDH1A1,ALD}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Membrane receptor","Other cytosolic protein","Cytochrome P450",Eraser,Oxidoreductase,"Family A G protein-coupled receptor","Cytochrome P450 family 2","Lysine demethylas
e","Cytochrome P450 family 3","Cytochrome P450 family 1","Small molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","Cytochrome P450 family 2D","Jumonji domain-containing","Cytochrom
e P450 family 3A","Cytochrome P450 family 1A","Monoamine-derivative receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Cytochrome P450 2D6","Cytochrome P450 3A4","Cytochrome P450 1A1"
,"Melatonin receptor","Neuropeptide receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Chromatin modifying enzymes","Eicosanoid turnover","G protein-coupled receptors","1.-.-.- Oxidoreductases","Catalytic receptors","CYP2 family: drug metabolising s
ubset","1.14.11.- Histone demethylases","Prostaglandin synthases","CYP3 family","CYP1 family","Melatonin receptors","Neuropeptide S receptor","Receptor guanylyl cyclase (RGC) family","Nitric oxide (NO
)-sensitive (soluble) guanylyl cyclase"}

> <pathway_reactome>
{Metabolism,"DNA Repair","Signal Transduction","Neuronal System",Disease,"Biological oxidations","DNA Double-Strand Break Repair","Metabolism of lipids","Signaling by GPCR","Transmission across Chemic
al Synapses","Infectious disease","Metabolism of vitamins and cofactors","Phase I - Functionalization of compounds","Homology Directed Repair","Biosynthesis of specialized proresolving mediators (SPMs
)","GPCR downstream signalling","Neurotransmitter receptors and postsynaptic signal transmission","Leishmania infection","Metabolism of cofactors","Cytochrome P450 - arranged by substrate type","HDR t
hrough Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Biosynthesis of DHA-derived SPMs","G alpha (i) signalling events","Activation of NMDA receptors and postsynaptic events","Leish
mania parasite growth and survival","Tetrahydrobiopterin (BH4) synthesis",recycling,"salvage and regulation","Ethanol oxidation",Xenobiotics,"HDR through Homologous Recombination (HRR)","Biosynthesis 
of D-series resolvins","Biosynthesis of maresins","Post NMDA receptor activation events","Anti-inflammatory response favouring Leishmania parasite infection","CYP2E1 reactions","Homologous DNA Pairing
 and Strand Exchange","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Activation of AMPK downstream of NMDARs","ADORA2B mediated anti-inflammato
ry cytokines production","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ACETYL5HYDROXYTRYPTAMIN,N-Acetyl-5-hydroxytryptamine,NAcetyl5hydroxytryptamine,N-acetylserotonin,Nacetylserotonin,1210-83-9,1210839,N-(2-(5-Hydroxy-1H-indol-3-yl)ethyl)acetamide,N(2(5Hydroxy1Hindol3y
l)ethyl)acetamide,acetylserotonin,Normelatonin,"N-ACETYL SEROTONIN","NACETYL SEROTONIN",O-Demethylmelatonin,ODemethylmelatonin,5-Hydroxy-N-acetyltryptamine,5HydroxyNacetyltryptamine,UNII-P4TO3C82WV,UN
IIP4TO3C82WV,Acetyl-5,Acetyl5,T1354}

> <pdid>
PD001627

> <targets>
{TrkB}

> <classes>
{"Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{903}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 55 62  0  0  1  0            999 V2000
    5.1667  -15.0029    0.0000 C   0  0
    6.4683  -14.2574    0.0000 C   0  0  1  0  0  0
    6.4735  -12.7574    0.0000 O   0  0
    7.7751  -12.0118    0.0000 C   0  0  2  0  0  0
    9.0715  -12.7664    0.0000 C   0  0
    9.0664  -14.2664    0.0000 C   0  0  2  0  0  0
   10.3628  -15.0208    0.0000 O   0  0
    7.7647  -15.0119    0.0000 C   0  0  2  0  0  0
    7.7596  -16.5119    0.0000 O   0  0
    7.7773  -10.5110    0.0000 O   0  0
    6.4790   -9.7579    0.0000 C   0  0  1  0  0  0
    6.4790   -8.2579    0.0000 C   0  0  1  0  0  0
    7.7781   -7.5079    0.0000 O   0  0
    5.1800   -7.5079    0.0000 C   0  0
    3.8809   -8.2579    0.0000 C   0  0  1  0  0  0
    3.8810   -9.7579    0.0000 O   0  0
    5.1800  -10.5079    0.0000 C   0  0  2  0  0  0
    5.1800  -12.0079    0.0000 C   0  0
    2.5826   -7.5048    0.0000 O   0  0
    2.5847   -6.0040    0.0000 C   0  0  1  0  0  0
    1.2883   -5.2495    0.0000 C   0  0  1  0  0  0
   -0.0133   -5.9950    0.0000 O   0  0
    1.2935   -3.7495    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    3.8915   -3.7585    0.0000 O   0  0
    3.8864   -5.2585    0.0000 C   0  0  2  0  0  0
    5.1828   -6.0130    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990    2.2500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0  1  0  0  0
   -3.8971    5.2500    0.0000 O   0  0
   -5.1962    3.0000    0.0000 C   0  0  2  0  0  0
   -5.3512    4.4919    0.0000 C   0  0
   -6.6112    3.4635    0.0000 C   0  0  2  0  0  0
   -7.4928    2.2500    0.0000 C   0  0
   -6.6111    1.0364    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0  2  0  0  0
   -5.3512    0.0080    0.0000 O   0  0
   -7.0732    4.8913    0.0000 C   0  0
   -6.2824    6.1452    0.0000 C   0  0
   -7.2559    7.2864    0.0000 C   0  0
   -6.9049    8.7447    0.0000 O   0  0
   -8.6421    6.7131    0.0000 O   0  0
   -8.5252    5.2177    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  2  1  0
  8  9  1  6
  4 10  1  1
 11 10  1  6
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 11  1  0
 17 18  1  1
 15 19  1  1
 20 19  1  1
 20 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 20  1  0
 26 27  1  6
 24 28  1  6
 29 28  1  6
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  6
 32 34  1  0
 34 35  1  1
 35 36  1  0
 37 36  1  1
 37 38  1  0
 38 32  1  0
 38 39  1  6
 39 40  1  0
 40 41  1  6
 40 42  1  0
 42 43  1  6
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 37  1  0
 47 42  1  0
 47 48  1  6
 44 49  1  6
 49 50  2  3
 50 51  1  0
 51 52  2  0
 51 53  1  0
 53 54  1  0
 54 49  1  0
 34 55  1  0
 55 29  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25006

> <plate>
PLATE 020

> <well>
D9

> <supplier_cmpd_name>
Digoxin

> <ctcr_id>
4482

> <supplier_cmpd_id>
T1194

> <smiles>
C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]3[C@@H](O)C[C@@H](O[C@@H]3C)O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]7(C)[C@H](CC[C@]67O)C8=CC(=O)OC8)C4

> <pd_targets>
{GLA,ATP1A2,ATP1A3,RORC,ATP1A1,LMNA,TP53,REP,ATP1A4,ATP1B1,ATP1B2,ATP1B3,FXYD2,RECQL,LEF,SLCO1A4,SLCO1B1,STAT3,PAX8,SLCO1B3}

> <pathway_gtopdb>
{Enzyme,Transporter,"Transcription factor","Other nuclear protein","Unclassified protein",Hydrolase,"Primary active transporter","Nuclear receptor",Protease,Transferase,"Electrochemical transporter","
P-type ATPase","Nuclear hormone receptor subfamily 1","Cysteine protease","Metallo protease","SLC superfamily of solute carriers","Sodium potassium ATPase","Nuclear hormone receptor subfamily 1 group 
F","Cysteine protease CA clan","Metallo protease MAE clan","SLC21/SLCO family of organic anion transporting polypeptides","Nuclear hormone receptor subfamily 1 group F member 3","Cysteine protease C1A
 family","Metallo protease M34 family"}

> <pathway_chembl>
{Receptors,Transporters,"Other protein targets","Nuclear hormone receptors","P-type ATPases","Anti-infective targets","SLC superfamily of solute carriers","Transcription factors","1F. Retinoic acid-re
lated orphans","P2C P-type ATPases","Viral protein targets","SLCO family of organic anion transporting polypeptides","STAT transcription factors",Na<sup>+</sup>/K<sup>+</sup>-ATPases,"Coronavirus (CoV
) proteins"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)",Disease,"Cell Cycle","Metabolism of lipids","RNA Polymerase II Transcription","Infectious disease",Mitotic,"Cell Cycle Checkpoints","Diseases of signal tr
ansduction by growth factor receptors and second messengers","Sphingolipid metabolism","Generic Transcription Pathway","SARS-CoV Infections","M Phase","G1/S DNA Damage Checkpoints","Uptake and actions
 of bacterial toxins","Metabolism of steroids","Signaling by FGFR in disease","Glycosphingolipid metabolism","Transcriptional regulation by RUNX3","Potential therapeutics for SARS","Mitotic Metaphase 
and Anaphase","p53-Dependent G1/S DNA damage checkpoint","SARS-CoV-2 Infection","Uptake and function of anthrax toxins","Bile acid and bile salt metabolism","Signaling by FGFR1 in disease","RUNX3 Regu
lates Immune Response and Cell Migration","Mitotic Anaphase","p53-Dependent G1 DNA Damage Response","SARS-CoV-2 Genome Replication and Transcription","Recycling of bile acids and salts","FGFR1 mutant 
receptor activation","Nuclear Envelope (NE) Reassembly","Stabilization of p53","Replication of the SARS-CoV-2 genome","Signaling by cytosolic FGFR1 fusion mutants","Initiation of Nuclear Envelope (NE)
 Reformation","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
{ATP1A1}

> <broad_moa>
{"ATPase inhibitor"}

> <synonyms>
{RESTW43,"RESTW 43",digoxin,20830-75-5,20830755,"20830 75 5",Lanoxin,12beta-Hydroxydigitoxin,12betaHydroxydigitoxin,"12beta Hydroxydigitoxin",Dilanacin,Lanoxicaps,Digacin,Davoxin,Digosin,Rougoxin,Cord
ioxil,"Digoxin Pediatric",CHEBI:4551,MLS00006,Prestw-437,Digoxin}

> <pdid>
PD002372

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{2724385}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 20 20  0  0  1  0            999 V2000
    1.2951   -5.2547    0.0000 O   0  0
    1.2956   -3.7547    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    3.8933   -3.7570    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1873   -7.5109    0.0000 Cl  0  0
    6.4897   -5.2632    0.0000 Cl  0  0
    2.5973   -1.5031    0.0000 C   0  0  2  0  0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  3
   -2.6030    2.9977    0.0000 O   0  5
   -3.8983    0.7459    0.0000 O   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  3 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  1  0
 18 20  2  0
M  CHG  2  18   1  19  -1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25007

> <plate>
PLATE 020

> <well>
D10

> <supplier_cmpd_name>
Chloramphenicol

> <ctcr_id>
2468

> <supplier_cmpd_id>
T1205

> <smiles>
OC[C@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(cc1)[N+]([O-])=O

> <pd_targets>
{LMNA,ALDH1A1,LEF,SKA,RPLP,DRAA,CD55}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,Oxidoreductase,Protease,Kinase,"Metallo protease","Metallo protease MAE clan","Metallo protease M34 family"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle",Metabolism,Disease,"Metabolism of proteins",Mitotic,"Biological oxidations","Infectious disease","Post-translational protein modification","M Phase","Phase I - Functionalization of compo
unds","Uptake and actions of bacterial toxins","Asparagine N-linked glycosylation","Mitotic Metaphase and Anaphase","Ethanol oxidation","Uptake and function of anthrax toxins","Transport to the Golgi 
and subsequent modification","Mitotic Anaphase","ER to Golgi Anterograde Transport","Nuclear Envelope (NE) Reassembly","COPI-mediated anterograde transport","Initiation of Nuclear Envelope (NE) Reform
ation"}

> <broad_targets>
{CD55}

> <broad_moa>
{"bacterial 50S ribosomal subunit inhibitor"}

> <synonyms>
{L-erythro-Chloramphenicol,LerythroChloramphenicol,7384-89-6,7384896,L(+)-erythro-Chloramphenicol,L(+)erythroChloramphenicol,Spectrum_001311,Spectrum001311,Spectrum-001311,"Spectrum 001311",Spectrum2_
000884,Spectrum2000884,Spectrum2-000884,"Spectrum2 000884",Spectrum3_000338,Spectrum3000338,Spectrum3-000338,"Spectrum3 000338",Spectrum4_000275,Spectrum4000275,Spectrum4-000275,"Spectrum4 000275",Spe
ctrum5_001334,Spectrum5001334,Spectrum5-001334,"Spectrum5 001334",BSPBio_001975,BSPBio001975,BSPBio-001975,"BSPBio 001975",KBioGR_000770,KBioGR000770,KBioGR-000770,"KBioGR 000770",KBioSS_001791,KBioSS
001791,KBioSS-001791,"KBioSS 001791",SPECTRUM1500174,SPBio_000668,SPBio000668,SPBio-000668,"SPBio 000668",KBio2_001791,KBio2001791,KBio2-001791,"KBio2 001791",KBio2_,KBio2,KBio2-,1500174,CHLORAMPHENIC
OL}

> <pdid>
PD002431

> <targets>
{Antibiotic,Bacterial}

> <classes>
{inhibits protein synthesis,antirickettsial,antibacterial,Anti-infection}

> <pubchem_cids>
{146033}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 36 37  0  0  1  0            999 V2000
   -1.2792    8.2512    0.0000 N   0  0
   -2.5814    7.5068    0.0000 C   0  0
   -2.5887    6.0060    0.0000 C   0  0  1  0  0  0
   -1.2918    5.2523    0.0000 O   0  0
   -1.2961    3.7523    0.0000 C   0  0  2  0  0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0  2  0  0  0
    1.3092    5.2494    0.0000 C   0  0  1  0  0  0
    0.0127    6.0039    0.0000 N   0  0
    2.6108    5.9949    0.0000 C   0  0
    3.9072    5.2405    0.0000 C   0  0  1  0  0  0
    5.2088    5.9860    0.0000 N   0  0
    3.9020    3.7405    0.0000 C   0  0  2  0  0  0
    5.1985    2.9860    0.0000 O   0  0
    2.6004    2.9949    0.0000 C   0  0
    2.5922    1.4941    0.0000 O   0  0
    1.2888    0.7500    0.0000 C   0  0  2  0  0  0
   -0.0583    1.3804    0.0000 O   0  0
   -1.0696    0.2726    0.0000 C   0  0  2  0  0  0
   -2.5582    0.4426    0.0000 C   0  0
   -3.4515   -0.7624    0.0000 O   0  0
   -0.3286   -1.0316    0.0000 C   0  0  1  0  0  0
   -0.9481   -2.3977    0.0000 O   0  0
    1.1408   -0.7298    0.0000 C   0  0  1  0  0  0
    2.2545   -1.7346    0.0000 O   0  0
   -2.5973    3.0060    0.0000 C   0  0  2  0  0  0
   -2.6015    1.5060    0.0000 N   0  0
   -3.8942    3.7597    0.0000 C   0  0  1  0  0  0
   -5.1953    3.0133    0.0000 O   0  0
   -3.8899    5.2597    0.0000 C   0  0  2  0  0  0
   -5.1868    6.0133    0.0000 O   0  0
    9.0095    3.0018    0.0000 O   0  0
    9.0095    1.5018    0.0000 S   0  0
    9.0095    0.0018    0.0000 O   0  0
    7.7102    0.7522    0.0000 O   0  0
   10.3088    0.7522    0.0000 O   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  6
  7  6  1  6
  7  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  6
 13 15  1  0
 15  7  1  0
 15 16  1  0
 17 16  1  1
 17 18  1  0
 18 19  1  0
 19 20  1  1
 20 21  1  0
 19 22  1  0
 22 23  1  6
 22 24  1  0
 24 17  1  0
 24 25  1  6
  5 26  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  1
 28 30  1  0
 30  3  1  0
 30 31  1  6
 32 33  1  0
 33 34  1  0
 33 35  2  0
 33 36  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25008

> <plate>
PLATE 020

> <well>
D11

> <supplier_cmpd_name>
Ribostamycin sulfate

> <ctcr_id>
4059

> <supplier_cmpd_id>
T1214

> <smiles>
NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)C2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@H](N)[C@@H](O)[C@@H]1O.O[S](O)(=O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Ribostamycin sulfate",SR-05000002749,SR05000002749,"SR 05000002749",53797-35-6,53797356,"53797 35 6",SPECTRUM1503939,HMS502N16,HMS1922M20,Pharmakon1600-01503939,Pharmakon160001503939,"Pharmakon1600 
01503939",CCG-39931,CCG39931,CCG,1503939,"RIBOSTAMYCIN SULFATE"}

> <pdid>
PD011649

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{5702279}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 36 37  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    2.1651    1.2500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.3164   -2.2191    0.0000 C   0  0
    1.3163   -2.2193    0.0000 O   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0  2  0  0  0
    1.3092    5.2494    0.0000 C   0  0  1  0  0  0
    0.0127    6.0039    0.0000 N   0  0
    2.6108    5.9949    0.0000 C   0  0
    3.9072    5.2405    0.0000 C   0  0  1  0  0  0
    5.2088    5.9860    0.0000 N   0  0
    3.9020    3.7405    0.0000 C   0  0  2  0  0  0
    5.2008    2.9882    0.0000 O   0  0
    6.5020    3.7360    0.0000 C   0  0
    6.5021    5.2361    0.0000 O   0  0
    7.8011    5.9861    0.0000 C   0  0
    9.1002    5.2361    0.0000 C   0  0
    9.1002    3.7361    0.0000 C   0  0
    7.8011    2.9861    0.0000 C   0  0
    7.8012    1.4861    0.0000 N   0  0
    7.8042    7.4869    0.0000 C   0  0
    9.1043    8.2351    0.0000 N   0  0
    2.6004    2.9949    0.0000 C   0  0  2  0  0  0
    2.5970    1.9950    0.0000 O   0  0
   12.9050    4.5127    0.0000 O   0  0
   12.9050    3.0127    0.0000 S   0  0
   12.9050    1.5127    0.0000 O   0  0
   11.6057    2.2632    0.0000 O   0  0
   14.2043    2.2632    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  3  1  0
  9 10  1  1
  9 11  1  0
  6 12  1  1
 13 12  1  6
 13 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  6
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  1  0
 26 21  1  0
 26 27  1  0
 23 28  1  0
 28 29  1  0
 19 30  1  0
 30 13  1  0
 30 31  1  6
 32 33  1  0
 33 34  1  0
 33 35  2  0
 33 36  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25009

> <plate>
PLATE 020

> <well>
E2

> <supplier_cmpd_name>
Sisomicin Sulfate

> <ctcr_id>
1522

> <supplier_cmpd_id>
T1219

> <smiles>
CN[C@H]1[C@@H](O)[C@@H](OC[C@@]1(C)O)O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](OC3OC(=CCC3N)CN)[C@@H]2O.O[S](O)(=O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Sisomicin sulfate",53179-09-2,53179092,CHEMBL2104891,HMS2096F13,HMS3713F13,MFCD00058308,2C19H37N5O7.5H2SO4,AKOS025310121,CCG-220506,CCG220506,K-9649,K9649,179S092,Prestw-506}

> <pdid>
PD013115

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{24721103}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 32 32  0  0  1  0            999 V2000
    2.5987   -1.5004    0.0000 C   0  0  2  0  0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
    2.7343   -2.9815    0.0000 O   0  0
    4.2010   -3.2956    0.0000 C   0  0  1  0  0  0
    4.9531   -1.9978    0.0000 C   0  0  2  0  0  0
    3.9511   -0.8815    0.0000 C   0  0  1  0  0  0
    4.2566    0.5871    0.0000 O   0  0
    6.4451   -1.8434    0.0000 O   0  0
    4.8054   -4.6666    0.0000 C   0  0
    3.9196   -5.8781    0.0000 O   0  0
    4.5250   -7.2514    0.0000 P   0  0
    6.0162   -7.4132    0.0000 O   0  0
    3.6391   -8.4629    0.0000 O   0  0
    4.2446   -9.8362    0.0000 P   0  0
    5.1305   -8.6258    0.0000 O   0  0
    3.3587  -11.0477    0.0000 O   0  0
    3.9642  -12.4210    0.0000 C   0  0
    3.0783  -13.6326    0.0000 C   0  0
    3.6838  -15.0058    0.0000 N   0  3
    2.7984  -16.2167    0.0000 C   0  0
    5.1750  -15.1676    0.0000 C   0  0
    4.2895  -16.3781    0.0000 C   0  0
    5.7358   -9.9980    0.0000 O   0  5
    5.4109   -6.0410    0.0000 O   0  5
    8.9458   -7.4392    0.0000 Na  0  3
  1  2  1  1
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  2  1  0
  6  9  1  0
  1 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  1  1  0
 13 14  1  6
 12 15  1  6
 11 16  1  1
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 21 30  1  0
 18 31  1  0
M  CHG  4  26   1  30  -1  31  -1  32   1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25010

> <plate>
PLATE 020

> <well>
E3

> <supplier_cmpd_name>
Citicoline sodium

> <ctcr_id>
11027

> <supplier_cmpd_id>
T1208

> <smiles>
[C@@H]1(n2c(=O)nc(cc2)N)O[C@@H]([C@H]([C@H]1O)O)COP(=O)(OP(=O)(OCC[N+](C)(C)C)[O-])[O-].[Na+]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"CITICOLINE SODIUM",33818-15-4,33818154,"IP 302 sodium","Citicoline sodium salt",CDP-choline,CDPcholine,UNII-7XQ5AKD9YD,UNII7XQ5AKD9YD,citicoline,7XQ5AKD9YD,"Citicoline sodium (USAN)",MLS000028567,MF
CD00150508,CDP-cholin,CDPcholin,SMR000058983,DSSTox_CID_25760,DSSToxCID25760,DSSTox-CID-25760,"DSSTox CID 25760",DSSTox_RID_81103,DSSToxRID81103,DSSTox-RID-81103,"DSSTox RID 81103",DS,T1208,"Citicolin
e sodium"}

> <pdid>

> <targets>
{phosphatidylcholine}

> <classes>
{Others}

> <pubchem_cids>
{36605}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 20 21  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5998   -1.4987    0.0000 C   0  0  2  0  0  0
   -3.8976   -0.7465    0.0000 O   0  0
   -2.6028   -2.9995    0.0000 C   0  0
   -3.9035   -3.7482    0.0000 C   0  0
   -3.9087   -5.2482    0.0000 C   0  0
   -5.2103   -5.9938    0.0000 C   0  0
   -5.2153   -7.4938    0.0000 O   0  0
   -6.5068   -5.2394    0.0000 N   0  0
   -6.5017   -3.7394    0.0000 C   0  0
   -7.7982   -2.9850    0.0000 O   0  0
   -5.2001   -2.9938    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  1
  9  2  1  0
  8 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 13  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25011

> <plate>
PLATE 020

> <well>
E4

> <supplier_cmpd_name>
Actidione

> <ctcr_id>
6893

> <supplier_cmpd_id>
T1225

> <smiles>
C[C@H]1C[C@H](C)C(=O)[C@@H](C1)[C@H](O)CC2CC(=O)NC(=O)C2

> <pd_targets>
{NR2F2,FKBP1A,FKBP4,RORC,CYP3A4,SLC2A1,LEF,TP53,FKBP14,REP,ALDH1A1,LMGT2,RPL19A,HT1,EPAS1,HIF1A}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,Transporter,"Other nuclear protein","Unclassified protein","Nuclear receptor",Isomerase,"Cytochrome P450","Electrochemical transporter",Protease,Oxidoreductase,"Nuclear 
hormone receptor subfamily 2","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","SLC superfamily of solute carriers","Metallo protease","Nuclear hormone receptor subfamily 2 group F","
Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","SLC02 family of hexose and sugar alcohol transporters","Metallo protease MAE clan","Nuclear hormone receptor subfamily 2 grou
p F member 2","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","Metallo protease M34 family"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Other protein targets","Nuclear hormone receptors","Peptidyl-prolyl cis/trans isomerases","Cytochrome P450","SLC superfamily of solute carriers","Anti-infective target
s","2F. COUP-TF-like receptors","1F. Retinoic acid-related orphans","CYP3 family","SLC2 family of hexose and sugar alcohol transporters","Viral protein targets","Class I transporters","Coronavirus (Co
V) proteins"}

> <pathway_reactome>
{"Developmental Biology",Disease,"Cellular responses to external stimuli","Gene expression (Transcription)",Metabolism,"Cell Cycle","Metabolism of proteins","Transcriptional regulation of white adipoc
yte differentiation","Diseases of signal transduction by growth factor receptors and second messengers","Cellular responses to stress","RNA Polymerase II Transcription","Metabolism of lipids","Disorde
rs of transmembrane transporters","Infectious disease","Cell Cycle Checkpoints","Unfolded Protein Response (UPR)","Biological oxidations","Signaling by TGF-beta Receptor Complex in Cancer","Cellular r
esponse to heat stress","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","SLC transporter disorders","Uptake and actions of bacterial toxins","G1/S DNA Damag
e Checkpoints","IRE1alpha activates chaperones","SARS-CoV Infections","Phase I - Functionalization of compounds","Loss of Function of TGFBR1 in Cancer","HSF1-dependent transactivation","Transcriptiona
l regulation by RUNX3","Biosynthesis of DHA-derived SPMs","Defective SLC2A1 causes GLUT1 deficiency syndrome 1 (GLUT1DS1)","Uptake and function of anthrax toxins","p53-Dependent G1/S DNA damage checkp
oint","XBP1(S) activates chaperone genes","SARS-CoV-1 Infection","Ethanol oxidation","TGFBR1 LBD Mutants in Cancer","Attenuation phase","RUNX3 Regulates Immune Response and Cell Migration","Biosynthes
is of maresins","p53-Dependent G1 DNA Damage Response","SARS-CoV-1 Genome Replication and Transcription","Biosynthesis of maresin-like SPMs","Stabilization of p53","Replication of the SARS-CoV-1 genom
e","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
{RPL3}

> <broad_moa>
{"protein synthesis inhibitor"}

> <synonyms>
{cycloheximide,66-81-9,66819,ACTIDIONE,Cicloheximide,"NARAMYCIN A",Kaken,Actidion,Actidone,Hizarocin,Naramycin,Neocycloheximide,Acti-Aid,ActiAid,Actispray,"Actidione PM",Cicloheximida,Cicloheximidum,C
ycloheximid,Zykloheximid,C15H23NO4,"NSC 185",Cycloheximide,T1225,1502112,Prestw-790,Actidione,CYCLOHEXIMIDE}

> <pdid>
PD001378

> <targets>
{}

> <classes>
{"protein synthesis inhibitor"}

> <pubchem_cids>
{6197}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 22 22  0  0  1  0            999 V2000
    7.7808  -10.5183    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    5.1830  -10.5134    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0  2  0  0  0
    5.1894   -6.0109    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0  1  0  0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    1.2948   -3.7516    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8847   -8.2572    0.0000 C   0  0
    3.8794   -9.7572    0.0000 O   0  0
    2.5880   -7.5031    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  5 20  1  0
 20 21  1  0
 20 22  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25012

> <plate>
PLATE 020

> <well>
E5

> <supplier_cmpd_name>
Ubenimex

> <ctcr_id>
728

> <supplier_cmpd_id>
T1257

> <smiles>
CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(O)=O

> <pd_targets>
{ANPEP,LNPEP,LAP3,NPEPPS,LTA4H,MMP2,RNPEP,SLC15A2,LMNA,APEX1,PMP22,NPSR1,ERAP1,MAPT,GAA,LEF,BLM}

> <pathway_gtopdb>
{Enzyme,Transporter,"Other nuclear protein","Unclassified protein","Membrane receptor","Other cytosolic protein",Protease,"Electrochemical transporter","Family A G protein-coupled receptor",Hydrolase,
"Metallo protease","SLC superfamily of solute carriers","Peptide receptor (family A GPCR)","Metallo protease MAE clan","Metallo protease MF clan","Metallo protease MAM clan","Metallo protease MH clan"
,"SLC15 family of peptide transporters","Short peptide receptor (family A GPCR)","Metallo protease M1 family","Metallo protease M17 family","Metallo protease M10A subfamily","Metallo protease M28 fami
ly","Neuropeptide receptor","Metallo protease M34 family","Metallo protease M28A subfamily"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Peptidases and proteinases","SLC superfamily of solute carriers","G protein-coupled receptors","3.2.1.- Glycosidases","MA: Metallo (M) Peptidases","MF: Metallo (M) Pep
tidases","SLC15 family of peptide transporters","Neuropeptide S receptor","M1: Aminopeptidase N","M17: Leucyl aminopeptidase","M10: Matrix metallopeptidase"}

> <pathway_reactome>
{"Immune System",Metabolism,"Developmental Biology","Transport of small molecules","Cell Cycle","DNA Repair",Disease,"Neuronal System","Innate Immune System","Adaptive Immune System","Metabolism of li
pids","Nervous system development","SLC-mediated transmembrane transport",Mitotic,"Base Excision Repair","Infectious disease","Transmission across Chemical Synapses","Diseases of metabolism","Neutroph
il degranulation","Class I MHC mediated antigen processing & presentation","Biosynthesis of specialized proresolving mediators (SPMs)","Axon guidance","Transport of inorganic cations/anions and amino 
acids/oligopeptides","M Phase","Resolution of Abasic Sites (AP sites)","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Leishmania infection","Neurotransmitter receptors and postsynap
tic signal transmission","Diseases of carbohydrate metabolism","Uptake and actions of bacterial toxins","Antigen processing-Cross presentation","Antigen processing: Ubiquitination & Proteasome degrada
tion","Biosynthesis of DHA-derived SPMs","EPH-Ephrin signaling","Proton/oligopeptide cotransporters","Mitotic Metaphase and Anaphase","Resolution of AP sites via the multiple-nucleotide patch replacem
ent pathway","Leishmania parasite growth and survival","Antigen Presentation: Folding","assembly and peptide loading of class I MHC","Activation of NMDA receptors and postsynaptic events","Glycogen st
orage diseases","Uptake and function of anthrax toxins","Endosomal/Vacuolar pathway","Biosynthesis of aspirin-triggered D-series resolvins","EPH-ephrin mediated repulsion of cells","Mitotic Anaphase",
"PCNA-Dependent Long Patch Base Excision Repair","Anti-inflammatory response favouring Leishmania parasite infection","Post NMDA receptor activation events","Glycogen storage disease type II (GAA)","N
uclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Activation of AMPK downstream of NMDARs","Initiation of Nuclear Envelope (NE) Reformation","DNA Double-Stran
d Break Repair","Homology Directed Repair","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","HDR through Homologous Recombination (HRR)","Homologous DNA Pairing and Strand
 Exchange","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{LTA4H,RNPEP}

> <broad_moa>
{"leukotriene synthesis inhibitor"}

> <synonyms>
{BRD-K59574735-001-05-0,BRDK59574735001050,Q10909912,Bestatin,Ubenimex,58970-76-6,58970766,"(S)-2-((2S,3R)-3-amino-2-hydroxy-4-phenylbutanamido)-4-methylpentanoic acid","(S)2((2S,3R)3amino2hydroxy4phe
nylbutanamido)4methylpentanoic acid","Ubenimex (Bestatin)",UNII-I0J33N5627,UNIII0J33N5627,"N-((2S,3R)-3-Amino-2-hydroxy-4-phenylbutyryl)-L-leucine","N((2S,3R)3Amino2hydroxy4phenylbutyryl)Lleucine",MFC
D00,T1257,T3529,SAM001246806,"Bestatin hydrochloride",CPD000059165}

> <pdid>
PD003128

> <targets>
{Aminopeptidase,Antibiotic,Bacterial}

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

> <pubchem_cids>
{72172,6992132}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 29 28  0  0  1  0            999 V2000
   17.7129   -0.0020    0.0000 Cl  0  5
   12.7120    0.6826    0.0000 C   0  0
   11.2194    0.8311    0.0000 C   0  0
   10.3432   -0.3874    0.0000 C   0  0
    8.8523   -0.2390    0.0000 C   0  0  2  0  0  0
    7.8525   -1.3573    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0  2  0  0  0
    6.6317    0.7404    0.0000 N   0  0
    5.5076    1.7335    0.0000 C   0  0
    8.0978    1.0574    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 O   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0  2  0  0  0
    2.6060   -2.9986    0.0000 C   0  0  1  0  0  0
    1.3096   -3.7531    0.0000 C   0  0
    3.9075   -3.7444    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0031    3.0008    0.0000 S   0  0
    1.3032    3.7490    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
   15.2129   -0.0020    0.0000 H   0  3
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10  5  1  0
  7 11  1  1
 11 12  2  0
 11 13  1  0
 14 13  1  6
 14 15  1  0
 15 16  1  6
 15 17  1  0
 14 18  1  0
 18 19  1  6
 19 20  1  0
 20 21  1  1
 21 22  1  0
 20 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  1  6
 25 27  1  0
 27 18  1  0
 27 28  1  6
M  CHG  2   1  -1  29   1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25013

> <plate>
PLATE 020

> <well>
E6

> <supplier_cmpd_name>
Lincomycin hydrochloride

> <ctcr_id>
356

> <supplier_cmpd_id>
T1277

> <smiles>
[Cl-].CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O.[H+]

> <pd_targets>
{ALB,RPLJ,AMPC}

> <pathway_gtopdb>
{"Secreted protein",Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of steroids","Bile acid and bile salt metabolism","Recycling of bile acids and salts"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial 30S ribosomal subunit inhibitor"}

> <synonyms>
{RESTW30,"Lincomycin hydrochloride",Lincocin,"Pura Ject 100",NCGC00159326-02,NCGC0015932602,"Lincolnensin, hydrochloride",DSSTox_CID_27780,DSSToxCID27780,DSSTox-CID-27780,"DSSTox CID 27780",DSSTox_RID
_82556,DSSToxRID82556,DSSTox-RID-82556,"DSSTox RID 82556",DSSTox_GSID_47803,DSSToxGSID47803,DSSTox-GSID-47803,"DSSTox GSID 47803","Antibiotic 124a, hydrochloride",Lincogap,"U 10149a","Lincocin Hydroch
loride",MFCD00083647,EI,Prestw-302}

> <pdid>
PD013336

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{64710,45489770}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 14 15  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
 13  3  1  0
 13 14  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25014

> <plate>
PLATE 020

> <well>
E7

> <supplier_cmpd_name>
2-Methoxynaphthoquinone

> <ctcr_id>
11883

> <supplier_cmpd_id>
T3008

> <smiles>
COC1=CC(=O)c2ccccc2C1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{METHOXYNAPHTHOQUINON,"2-Methoxy-1,4-naphthoquinone","2Methoxy1,4naphthoquinone",2348-82-5,2348825,2-Methoxynaphthoquinone,2Methoxynaphthoquinone,"2-methoxynaphthalene-1,4-dione","2methoxynaphthalene1
,4dione","1,4-Naphthalenedione, 2-methoxy-","1,4Naphthalenedione, 2methoxy",2-Methoxy-p-naphthoquinone,2Methoxypnaphthoquinone,"lawsone methyl ether","1,4-NAPHTHOQUINONE, 2-METHOXY-","1,4NAPHTHOQUINON
E, 2METHOXY",UNII-39020BUT1D,UNII39020BUT1D,T3008}

> <pdid>
PD000869

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{16871}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  6  5  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.1992    0.0004    0.0000 O   0  0
    3.9000    2.2500    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25015

> <plate>
PLATE 020

> <well>
E8

> <supplier_cmpd_name>
beta-Alanine

> <ctcr_id>
13641

> <supplier_cmpd_id>
T0627

> <smiles>
NCCC(=O)O

> <pd_targets>
{SLC6A11,MRGPRD,GRIN1,LEF,SLC6A13}

> <pathway_gtopdb>
{Transporter,"Unclassified protein","Ion channel",Enzyme,"Electrochemical transporter","Ligand-gated ion channel",Protease,"SLC superfamily of solute carriers","Ionotropic glutamate receptor","Metallo
 protease","SLC06 neurotransmitter transporter family","NMDA receptor","Metallo protease MAE clan","Metallo protease M34 family"}

> <pathway_chembl>
{Transporters,Receptors,"Ion channels","SLC superfamily of solute carriers","G protein-coupled receptors","Ligand-gated ion channels","SLC6 neurotransmitter transporter family","Orphan and other 7TM r
eceptors","Ionotropic glutamate receptors","GABA transporter subfamily","Class A Orphans"}

> <pathway_reactome>
{"Neuronal System",Disease,"Transmission across Chemical Synapses","Infectious disease","Neurotransmitter release cycle","Neurotransmitter receptors and postsynaptic signal transmission","Uptake and a
ctions of bacterial toxins","GABA synthesis",release,"reuptake and degradation","Activation of NMDA receptors and postsynaptic events","Uptake and function of anthrax toxins","Reuptake of GABA","Post 
NMDA receptor activation events","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Ras activation upon Ca2+ influx through NMDA receptor"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ETAALANIN,beta-alanine,betaalanine,"3-Aminopropanoic acid","3Aminopropanoic acid",107-95-9,107959,"3-Aminopropionic acid","3Aminopropionic acid",Abufene,"Beta Alanine",H-beta-Ala-OH,HbetaAlaOH,"beta-
Aminopropionic acid","betaAminopropionic acid",2-Carboxyethylamine,2Carboxyethylamine,.beta.-Alanine,.beta.Alanine,"Alanine, beta-","Alanine, beta","Propanoic acid, 3-amino-","Propanoic acid, 3amino",
3-Aminopropionsaeure,3Aminopropionsaeure,beta-Ala,betaAla,T0627,beta-Alanine}

> <pdid>
PD006701

> <targets>
{"Amino Acids and Derivatives"}

> <classes>
{Others}

> <pubchem_cids>
{239}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  3
    0.0000    3.0000    0.0000 O   0  5
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10  4  1  0
M  CHG  2   6   1   7  -1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25016

> <plate>
PLATE 020

> <well>
E9

> <supplier_cmpd_name>
Nicotinamide-N-oxide

> <ctcr_id>
13517

> <supplier_cmpd_id>
T0617

> <smiles>
NC(=O)c1c[n+]([O-])ccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ICOTINAMIDENOXID,"Nicotinamide N-oxide","Nicotinamide Noxide",1986-81-8,1986818,nicotinamide-n-oxide,nicotinamidenoxide,"nicotinamide 1-oxide","nicotinamide 1oxide",1-oxynicotinamide,1oxynicotinamide
,"3-Pyridinecarboxamide, 1-oxide","3Pyridinecarboxamide, 1oxide",1-Oxy-nicotinamide,1Oxynicotinamide,1-oxidopyridin-1-ium-3-carboxamide,1oxidopyridin1ium3carboxamide,3-carbamoylpyridin-1-ium-1-olate,3
carbamoylpyridin1ium1olate,niacinamide-n-oxide,niacinamidenoxide,T0617,Nicotinamide-N-oxide}

> <pdid>
PD055426

> <targets>
{c-Myc,CXCR,Drug Metabolite,Endogenous Metabolite}

> <classes>
{Cell Cycle/Checkpoint,GPCR/G Protein,Immunology/Inflammation,Metabolic Enzyme/Protease}

> <pubchem_cids>
{72661}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 47 50  0  0  1  0            999 V2000
   -8.9475   -5.2084    0.0000 C   0  0
   -7.6200   -4.5100    0.0000 C   0  0
   -6.1600   -5.4700    0.0000 C   0  0
   -4.7900   -4.7900    0.0000 C   0  0
   -3.5100   -5.6100    0.0000 C   0  0
   -2.1900   -4.9100    0.0000 C   0  0
   -0.9300   -5.6900    0.0000 C   0  0
    0.3900   -4.9600    0.0000 C   0  0
    0.3900   -3.4500    0.0000 C   0  0
    1.6900   -2.7000    0.0000 C   0  0
    1.6900   -1.2100    0.0000 C   0  0
    3.1600    0.0200    0.0000 C   0  0
    3.1600    1.5200    0.0000 C   0  0
    1.8300    2.2900    0.0000 C   0  0
    0.5100    1.5100    0.0000 O   0  0
   -0.8300    2.2900    0.0000 C   0  0
   -2.1230    3.0503    0.0000 O   0  0
   -2.1600    1.5500    0.0000 C   0  0
   -3.4400    2.2900    0.0000 C   0  0
   -3.4262    3.7899    0.0000 O   0  0
   -4.7400    1.5700    0.0000 C   0  0
   -6.2600    2.2900    0.0000 C   0  0
   -7.5500    3.2000    0.0000 O   0  0
   -7.5500    1.7100    0.0000 C   0  0
   -7.5700    0.3300    0.0000 C   0  0
   -8.9400   -0.6300    0.0000 C   0  0
   -8.9700   -2.0600    0.0000 C   0  0
  -10.3116   -2.7310    0.0000 O   0  0
   -7.5900   -3.0500    0.0000 O   0  0
   -0.8300    3.8500    0.0000 C   0  0
    0.5100    4.6300    0.0000 C   0  0
    0.5149    6.1300    0.0000 O   0  0
    1.8300    3.8500    0.0000 C   0  0
    3.1282    4.6025    0.0000 C   0  0
    4.4284    3.8545    0.0000 O   0  0
    3.1264    6.1025    0.0000 O   0  0
    4.5675   -0.5018    0.0000 O   0  0
    5.7219    0.4573    0.0000 C   0  0  2  0  0  0
    5.4675    1.9357    0.0000 O   0  0
    6.6205    2.8952    0.0000 C   0  0  2  0  0  0
    6.3659    4.3735    0.0000 C   0  0
    8.0279    2.3765    0.0000 C   0  0  1  0  0  0
    9.1809    3.3361    0.0000 O   0  0
    8.2824    0.8983    0.0000 C   0  0  2  0  0  0
    9.6899    0.3796    0.0000 N   0  0
    7.1295   -0.0613    0.0000 C   0  0  2  0  0  0
    7.3841   -1.5395    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 22  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29  2  1  0
 16 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 14  1  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 12 37  1  0
 38 37  1  6
 38 39  1  0
 39 40  1  0
 40 41  1  6
 40 42  1  0
 42 43  1  1
 42 44  1  0
 44 45  1  6
 44 46  1  0
 46 38  1  0
 46 47  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25017

> <plate>
PLATE 020

> <well>
E10

> <supplier_cmpd_name>
Pimaricin

> <ctcr_id>
6173

> <supplier_cmpd_id>
T0709

> <smiles>
CC1C/C=C/C=C/C=C/C=C/C(CC2OC(O)(CC(O)CC3OC3\C=C\C(=O)O1)CC(O)C2C(O)=O)O[C@@H]4O[C@H](C)[C@@H](O)[C@H](N)[C@@H]4O

> <pd_targets>
{KDM4E,MAPT}

> <pathway_gtopdb>
{"Epigenetic regulator","Other cytosolic protein",Enzyme,Eraser,Protease,"Lysine demethylase","Cysteine protease","Jumonji domain-containing","Cysteine protease CA clan","Cysteine protease C1A family"
}

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

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

> <broad_targets>
{}

> <broad_moa>
{"fungal ergosterol inhibitor"}

> <synonyms>
{NATAMYCIN,pimaricin,7681-93-8,7681938,MLS000069611,SCHEMBL3778170,CHEMBL3207725,HMS2093P07,Pharmakon1600-01505560,Pharmakon160001505560,NSC759167,NSC-759167,SMR000058788,SBI-0206801.P001,SBI0206801.P
001,AB00489999_02,AB0048999902,AB00489999-02,"AB00489999 02",SR-05000001736,SR05000001736,SR-05000001736-1,SR050000017361,1505560}

> <pdid>
PD007461

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{9939594}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  7  7  0  0  1  0            999 V2000
    1.6317   -2.2458    0.0000 N   0  0
    0.7500   -1.0323    0.0000 C   0  0  2  0  0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 O   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6317   -2.2458    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  6  7  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25018

> <plate>
PLATE 020

> <well>
E11

> <supplier_cmpd_name>
L-Cycloserine

> <ctcr_id>
1288

> <supplier_cmpd_id>
T0710

> <smiles>
N[C@@H]1CONC1=O

> <pd_targets>
{BLM,NFO,SMN1,GRIN2C,CYP3A4,LMNA,HIF1A,GRIN1,GRIN2A,GRIN2B,GRIN2D,GRIN3A,GRIN3B,KMT2A,MEN1,MAPK1,TSHR,HSD17B10,ALR,DDL,DDLA}

> <pathway_gtopdb>
{Enzyme,Hydrolase,"Epigenetic regulator","Ion channel","Other nuclear protein","Transcription factor","Membrane receptor",Reader,"Ligand-gated ion channel","Cytochrome P450",Kinase,"Family A G protein
-coupled receptor",Oxidoreductase,Isomerase,Ligase,"Methyl-lysine/arginine binding protein","Ionotropic glutamate receptor","Cytochrome P450 family 3",Bromodomain,"Protein Kinase","Peptide receptor (f
amily A GPCR)","Tudor domain","NMDA receptor","Cytochrome P450 family 3A","CMGC protein kinase group","Glycohormone receptor","Cytochrome P450 3A4","CMGC protein kinase MAPK family","CMGC protein kina
se ERK1"}

> <pathway_chembl>
{"Ion channels",Enzymes,Receptors,"Ligand-gated ion channels","Cytochrome P450","Kinases (EC 2.7.x.x)","G protein-coupled receptors","Ionotropic glutamate receptors","CYP3 family","CMGC: Containing CD
K",MAPK,GSK3,"CLK families","Glycoprotein hormone receptors","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"DNA Repair","DNA Double-Strand Break Repair","Homology Directed Repair","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","HDR through Homologous Recombination (HRR)","Ho
mologous DNA Pairing and Strand Exchange","Presynaptic phase of homologous DNA pairing and strand exchange","Metabolism of RNA","Neuronal System",Metabolism,"Cell Cycle","Cellular responses to externa
l stimuli","Immune System",Disease,"Metabolism of non-coding RNA","Transmission across Chemical Synapses","Metabolism of lipids",Mitotic,"Cellular responses to stress","Innate Immune System","Infectio
us disease","Metabolism of amino acids and derivatives","snRNP Assembly","Neurotransmitter receptors and postsynaptic signal transmission","Biosynthesis of specialized proresolving mediators (SPMs)","
M Phase","Cellular response to hypoxia","Toll-like Receptor Cascades","Leishmania infection","Branched-chain amino acid catabolism","Activation of NMDA receptors and postsynaptic events","Biosynthesis
 of DHA-derived SPMs","Mitotic Metaphase and Anaphase","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Toll Like Receptor 5 (TLR5) Cascade","Leishmania parasite growth and 
survival","Post NMDA receptor activation events","Biosynthesis of maresins","Mitotic Anaphase","MyD88 cascade initiated on plasma membrane","Anti-inflammatory response favouring Leishmania parasite in
fection","Long-term potentiation","Biosynthesis of maresin-like SPMs","Nuclear Envelope (NE) Reassembly","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","MAP kinase 
activation","ADORA2B mediated anti-inflammatory cytokines production","Initiation of Nuclear Envelope (NE) Reformation","Ras activation upon Ca2+ influx through NMDA receptor","MAPK targets/ Nuclear e
vents mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{GRIN1}

> <broad_moa>
{"bacterial cell wall synthesis inhibitor"}

> <synonyms>
{CYCLOSERIN,D-cycloserine,Dcycloserine,cycloserine,68-41-7,68417,Seromycin,orientomycin,Oxamycin,Cyclo-D-serine,CycloDserine,Cyclorin,D-4-amino-3-isoxazolidinone,D4amino3isoxazolidinone,Cicloserina,Fa
rmiserina,Miroseryn,Tisomycin,Wasserina,Closina,D-4-amino-3-isoxazolidone,D4amino3isoxazolidone,alpha-Cycloserine,alphaCycloserine,(+)-4-Amino-3-iso,(+)4Amino3iso,T0710,T1589,SAM002264599,SAM001247014
,1500215,Prestw-1089,L-Cycloserine,D-Cycloserine,CPD000058313,CYCLOSERINE,(S)-(-)-Cycloserine}

> <pdid>
PD000159

> <targets>
{}

> <classes>
{"antibacterial (tuberculostatic)"}

> <pubchem_cids>
{6234,51670069}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 12 12  0  0  1  0            999 V2000
    1.2948   -3.7516    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    3.8912   -5.2570    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  2 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25019

> <plate>
PLATE 020

> <well>
F2

> <supplier_cmpd_name>
D-Phenylalanine

> <ctcr_id>
2067

> <supplier_cmpd_id>
T0689

> <smiles>
N[C@H](Cc1ccccc1)C(O)=O

> <pd_targets>
{HCAR3,SLC7A5,CACNA2D1,ALPI,GPR139,ALPL,XIAP,TH}

> <pathway_gtopdb>
{"Membrane receptor",Transporter,"Family A G protein-coupled receptor","Electrochemical transporter","Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers","Carboxylic acid rec
eptor","SLC03 and SLC07 families of heteromeric amino acid transporters (HATs)","Hydroxycarboxylic acid receptor","SLC07 Cationic amino acid transporter/glycoprotein-associated family","Auxiliary tran
sport protein",Enzyme,"Other cytosolic protein","Calcium channel auxiliary subunit alpha2delta family",Phosphatase,Oxidoreductase}

> <pathway_chembl>
{Receptors,Transporters,"G protein-coupled receptors","SLC superfamily of solute carriers","Hydroxycarboxylic acid receptors","SLC3 and SLC7 families of heteromeric amino acid transporters (HATs)","SL
C7 family","Other protein targets",Enzymes,"Inhibitors of apoptosis (IAP) protein family","Amino acid hydroxylases","Orphan and other 7TM receptors","Class A Orphans"}

> <pathway_reactome>
{"Signal Transduction","Transport of small molecules","Signaling by GPCR","SLC-mediated transmembrane transport","GPCR ligand binding","Transport of inorganic cations/anions and amino acids/oligopepti
des","Class A/1 (Rhodopsin-like receptors)","Amino acid transport across the plasma membrane","Hydroxycarboxylic acid-binding receptors",Metabolism,"Metabolism of proteins","Programmed Cell Death","Me
tabolism of lipids","Post-translational protein modification",Apoptosis,"Metabolism of amino acids and derivatives","Phospholipid metabolism","Post-translational modification: synthesis of GPI-anchore
d proteins","Intrinsic Pathway for Apoptosis","Metabolism of amine-derived hormones","Glycerophospholipid biosynthesis","Apoptotic factor-mediated response","Catecholamine biosynthesis","Synthesis of 
PA","Cytochrome c-mediated apoptotic response","Formation of apoptosome","Regulation of the apoptosome activity"}

> <broad_targets>
{CCBL1,CRH,HCAR3}

> <broad_moa>
{"enkephalinase inhibitor"}

> <synonyms>
{PHENYLALANIN,(2R)-2-ammonio-3-phenylpropanoate,(2R)2ammonio3phenylpropanoate,(2R)-2-azaniumyl-3-phenylpropanoate,(2R)2azaniumyl3phenylpropanoate,"D-phenylalanine zwitterion","Dphenylalanine zwitterio
n",CHEBI:57981,(2R)-2-azaniumyl-3-phenyl-propanoate,A809030,D-phenylalanine,Dphenylalanine,673-06-3,673063,H-D-Phe-OH,HDPheOH,"(2R)-2-amino-3-phenylpropanoic acid","(2R)2amino3phenylpropanoic acid",Sa
biden,T0689,T4455,T3377,1503391,D-Phenylalanine,"DL-3-Phenyllactic acid",phenylalanine,D-PHENYLALANINE}

> <pdid>
PD007868

> <targets>
{}

> <classes>
{antidepressant}

> <pubchem_cids>
{6919011,71567}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 13 11  0  0  1  0            999 V2000
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0  1  0  0  0
    2.6000   -1.5000    0.0000 N   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 N   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3992    0.0004    0.0000 N   0  0
    9.0999    2.2500    0.0000 N   0  0
    1.3000    2.2500    0.0000 O   0  0
   12.8999    0.3750    0.0000 Cl  0  0
  1  2  2  0
  1  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  1 12  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25020

> <plate>
PLATE 020

> <well>
F3

> <supplier_cmpd_name>
L-arginine monohydrochloride

> <ctcr_id>
11052

> <supplier_cmpd_id>
T0670

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

> <pd_targets>
{GPRC6A,NFKB1,CYP1A2,NOS2,CYP2C19,FFP,GLA,LEF,APEX1,CHRM1}

> <pathway_gtopdb>
{"Membrane receptor","Other cytosolic protein",Enzyme,"Family C G protein-coupled receptor","Cytochrome P450",Transferase,Hydrolase,Protease,"Family A G protein-coupled receptor","Cytochrome P450 fami
ly 1","Cytochrome P450 family 2","Metallo protease","Small molecule receptor (family A GPCR)","Cytochrome P450 family 1A","Cytochrome P450 family 2C","Metallo protease MAE clan","Monoamine receptor","
Cytochrome P450 1A1","Cytochrome P450 2C19","Metallo protease M34 family","Acetylcholine receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Cytochrome P450","L-Arginine turnover","Orphan and other 7TM receptors","CYP1 family","Nitric oxide synthases","CYP2 family: drug metabolising subset"
,"Acetylcholine receptors (muscarinic)","Class C Orphans"}

> <pathway_reactome>
{"Signal Transduction","Immune System",Metabolism,Disease,"DNA Repair","Signaling by GPCR","Cytokine Signaling in Immune system","Biological oxidations","Infectious disease","Metabolism of lipids","Ba
se Excision Repair","GPCR downstream signalling","Signaling by Interleukins","Phase I - Functionalization of compounds","Infection with Mycobacterium tuberculosis","Sphingolipid metabolism","Uptake an
d actions of bacterial toxins","Resolution of Abasic Sites (AP sites)","GPCR ligand binding","G alpha (q) signalling events","Interleukin-1 family signaling","Cytochrome P450 - arranged by substrate t
ype","Response of Mtb to phagocytosis","Glycosphingolipid metabolism","Uptake and function of anthrax toxins","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Class A/1 
(Rhodopsin-like receptors)","Interleukin-1 signaling",Xenobiotics,"Suppression of phagosomal maturation","PCNA-Dependent Long Patch Base Excision Repair","Amine ligand-binding receptors","MAP3K8 (TPL2
)-dependent MAPK1/3 activation","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Inhibition of nitric oxide production","CYP2E1 reactions","Muscarinic acetylcholine receptors"}

> <broad_targets>
{ARG2,ASL,ASS1,AZIN2,GPRC6A,NOS2,NOS3,SLC7A1,SLC7A3,SLC7A4}

> <broad_moa>
{"nitric oxide precursor"}

> <synonyms>
{"ARGININE MONOHYDROCHLORID","L-Arginine hydrochloride","LArginine hydrochloride","L Arginine hydrochloride",1119-34-2,1119342,"1119 34 2","Arginine Hydrochloride","L-Arginine monohydrochloride","LArg
inine monohydrochloride",L,T0670,"L-arginine monohydrochloride"}

> <pdid>
PD002820

> <targets>
{"Amino Acids and Derivatives"}

> <classes>
{Others}

> <pubchem_cids>
{66250}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  8  8  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  2  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25021

> <plate>
PLATE 020

> <well>
F4

> <supplier_cmpd_name>
Hydroquinone

> <ctcr_id>
3532

> <supplier_cmpd_id>
T0673

> <smiles>
Oc1ccc(O)cc1

> <pd_targets>
{BLM,CA2,CA14,HSD17B10,RORC,MAPT,CA13,CA1,CA4,NFKB1,CA5A,PPO2,THPO,CA15,CA3,LMNA,HIF1A,ALDH1A1,FFP,HPGD,CYP3A4,CA5B,CA9,RECQL,LEF,ACHE,KMT2A,MEN1,CHRM1,CA12,KDM4E,HBB,GMNN,PMP22,NFO,ALOX15,MTOR,TYR}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Other cytosolic protein","Unclassified protein","Other nuclear protein","Epigenetic regulator","Membrane receptor","Secreted protein",Lyase,Oxidoreductase,"Nuclear rece
ptor",Transferase,"Cytochrome P450",Protease,Hydrolase,Reader,"Family A G protein-coupled receptor",Eraser,Kinase,"Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","Metallo protease",B
romodomain,"Small molecule receptor (family A GPCR)","Lysine demethylase","Protein Kinase","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","Metallo protease MAE clan","Monoa
mine receptor","Jumonji domain-containing","Atypical protein kinase group","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","Metallo protease M34 family","Acetylcholine re
ceptor","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Carbonic anhydrases","Nuclear hormone receptors","Eicosanoid turnover","Cytochrome P450","Acetylcholine turnover","G protein-coupled receptors","Chromatin modifying enzymes","Kinas
es (EC 2.7.x.x)","1.-.-.- Oxidoreductases","1F. Retinoic acid-related orphans","Prostaglandin synthases","CYP3 family","Acetylcholine receptors (muscarinic)","1.14.11.- Histone demethylases",Lipoxygen
ases,Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"DNA Repair","Transport of small molecules",Metabolism,"Gene expression (Transcription)","Neuronal System","Immune System",Hemostasis,"Cell Cycle","Cellular responses to external stimuli",Disease,"Si
gnal Transduction","Developmental Biology","DNA Double-Strand Break Repair","O2/CO2 exchange in erythrocytes","Reversible hydration of carbon dioxide","Metabolism of amino acids and derivatives","RNA 
Polymerase II Transcription","Transmission across Chemical Synapses","Cytokine Signaling in Immune system","Platelet activation","signaling and aggregation",Mitotic,"Cellular responses to stress","Bio
logical oxidations","Metabolism of lipids","Infectious disease","Signaling by GPCR","Innate Immune System","Nervous system development","Homology Directed Repair","Erythrocytes take up carbon dioxide 
and release oxygen","Branched-chain amino acid catabolism","Generic Transcription Pathway","Neurotransmitter receptors and postsynaptic signal transmission","Signaling by Interleukins","Platelet Aggre
gation (Plug Formation)","M Phase","Cellular response to hypoxia","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Uptake and actions of bacteria
l toxins","Phospholipid metabolism","GPCR ligand binding","Neutrophil degranulation","Mitotic G1 phase and G1/S transition","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Melanin bi
osynthesis","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Transcriptional regulation by RUNX3","Activation of NMDA receptors and postsynaptic events","Interleukin-12 f
amily signaling","Interleukin-1 family signaling","Mitotic Metaphase and Anaphase","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Ethanol oxidation","Biosynthesis of DHA-d
erived SPMs","Regulation of gene expression by Hypoxia-inducible Factor","Uptake and function of anthrax toxins","Glycerophospholipid biosynthesis","Class A/1 (Rhodopsin-like receptors)","G1/S Transit
ion","Biosynthesis of DPA-derived SPMs","Transcriptional Regulation by TP53","HDR through Homologous Recombination (HRR)","RUNX3 Regulates Immune Response and Cell Migration","Post NMDA receptor activ
ation events","Interleukin-12 signaling","Interleukin-1 signaling","Mitotic Anaphase","Biosynthesis of D-series resolvins","Biosynthesis of maresins","Synthesis of PC","Amine ligand-binding receptors"
,"Activation of the pre-replicative complex","Biosynthesis of DPAn-3 SPMs","Regulation of TP53 Activity","Homologous DNA Pairing and Strand Exchange","Activation of AMPK downstream of NMDARs","Gene an
d protein expression by JAK-STAT signaling after Interleukin-12 stimulation","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Nuclear Envelope (NE) Reassembly","Biosynthesis of maresin-like SPMs","Muscar
inic acetylcholine receptors","Biosynthesis of DPAn-3-derived protectins and resolvins","Regulation of TP53 Expression and Degradation","Presynaptic phase of homologous DNA pairing and strand exchange
","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation"}

> <broad_targets>
{TYR}

> <broad_moa>
{"melanin inhibitor"}

> <synonyms>
{"1,4-benzenediol","1,4benzenediol","Benzene-1,4-diol","Benzene1,4diol",123-31-9,123319,Quinol,"1,4-Dihydroxybenzene","1,4Dihydroxybenzene",p-Benzenediol,pBenzenediol,p-Hydroquinone,pHydroquinone,p-Hy
droxyphenol,pHydroxyphenol,p-Dihydroxybenzene,pDihydroxybenzene,4-Hydroxyphenol,4Hydroxyphenol,Benzoquinol,Eldoquin,hydroquinol,Eldopaque,Phiaquin,p-Dioxybenzene,pDioxybenzene,Benzoh,T0673,1504237,Hyd
roquinone,HYDROQUINONE}

> <pdid>
PD001215

> <targets>
{}

> <classes>
{antioxidant}

> <pubchem_cids>
{785}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 15 16  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  5 14  1  0
 14 15  2  0
 15  2  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25022

> <plate>
PLATE 020

> <well>
F5

> <supplier_cmpd_name>
Monobenzone

> <ctcr_id>
4368

> <supplier_cmpd_id>
T0759

> <smiles>
Oc1ccc(OCc2ccccc2)cc1

> <pd_targets>
{FTL,LMNA,CYP2C19,HIF1A,ALOX15,CYP1A2,PTGS2,SLC6A2,PTGS1,TYR}

> <pathway_gtopdb>
{"Unclassified protein","Other nuclear protein",Enzyme,"Transcription factor",Transporter,"Cytochrome P450",Oxidoreductase,"Electrochemical transporter","Cytochrome P450 family 2","Cytochrome P450 fam
ily 1","SLC superfamily of solute carriers","Cytochrome P450 family 2C","Cytochrome P450 family 1A","SLC06 neurotransmitter transporter family","Cytochrome P450 2C19","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,Transporters,"Cytochrome P450","Eicosanoid turnover","SLC superfamily of solute carriers","1.-.-.- Oxidoreductases","CYP2 family: drug metabolising subset",Lipoxygenases,"CYP1 family",Cycloox
ygenase,"SLC6 neurotransmitter transporter family","Monoamine transporter subfamily"}

> <pathway_reactome>
{"Vesicle-mediated transport","Cell Cycle",Metabolism,"Cellular responses to external stimuli",Disease,"Membrane Trafficking",Mitotic,"Biological oxidations","Cellular responses to stress","Metabolism
 of lipids","Disorders of transmembrane transporters","Metabolism of amino acids and derivatives","trans-Golgi Network Vesicle Budding","M Phase","Phase I - Functionalization of compounds","Cellular r
esponse to hypoxia","Biosynthesis of specialized proresolving mediators (SPMs)","SLC transporter disorders","Fatty acid metabolism","Melanin biosynthesis","Golgi Associated Vesicle Biogenesis","Mitoti
c Metaphase and Anaphase","Cytochrome P450 - arranged by substrate type","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Biosynthesis of DPA-derived SPMs","Defective SLC6A2
 causes orthostatic intolerance (OI)","Arachidonic acid metabolism","Mitotic Anaphase",Xenobiotics,"Biosynthesis of DPAn-3 SPMs","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Nuclear Envel
ope (NE) Reassembly","CYP2E1 reactions","Biosynthesis of DPAn-3-derived protectins and resolvins","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Initiation of Nuclear Envelope (NE
) Reformation"}

> <broad_targets>
{TYR}

> <broad_moa>
{"melanin inhibitor"}

> <synonyms>
{RESTW91,Monobenzone,4-Benzyloxyphenol,4Benzyloxyphenol,103-16-2,103162,4-(Benzyloxy)phenol,4(Benzyloxy)phenol,"Hydroquinone monobenzyl ether",Benoquin,Benzoquin,"Monobenzyl hydroquinone",Leucodinine,
Monobenzon,Superlite,"Agerite alba","Hydroquinone benzyl ether",P-(BENZYLOXY)PHENOL,P(BENZYLOXY)PHENOL,Dermochinona,T0759,1503031,Prestw-912,MONOBENZONE}

> <pdid>
PD001105

> <targets>
{Others}

> <classes>
{depigmentor,Others}

> <pubchem_cids>
{7638}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 10  9  0  0  1  0            999 V2000
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 N   0  0
    3.9000    0.7500    0.0000 C   0  0  1  0  0  0
    3.8969    2.2508    0.0000 C   0  0
    2.5968    2.9990    0.0000 S   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.4992    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25023

> <plate>
PLATE 020

> <well>
F6

> <supplier_cmpd_name>
Acetylcysteine

> <ctcr_id>
5471

> <supplier_cmpd_id>
T0875

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

> <pd_targets>
{FFP,MAPT,NFKB1,THPO,BLM,KDM4E,THRB,RECQL,CHRM1,GSS,SLC7A11,IKBKB,CHUK,GRIN2B,GRIN1,GRIN2A,GRIN2D,GRIN3A,ALOX15,HSD17B10}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Unclassified protein","Epigenetic regulator","Transcription factor","Membrane receptor",Transporter,"Ion channel",Transferase,Eraser,"Nuclear receptor","Family A G p
rotein-coupled receptor","Electrochemical transporter",Kinase,"Ligand-gated ion channel","Lysine demethylase","Nuclear hormone receptor subfamily 1","Small molecule receptor (family A GPCR)","SLC supe
rfamily of solute carriers","Protein Kinase","Ionotropic glutamate receptor","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group A","Monoamine receptor","SLC03 and SLC07 families o
f heteromeric amino acid transporters (HATs)","Other protein kinase group","NMDA receptor","Nuclear hormone receptor subfamily 1 group A member 2","Acetylcholine receptor","SLC07 Cationic amino acid t
ransporter/glycoprotein-associated family","Other protein kinase IKK family",Oxidoreductase}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Ion channels","Chromatin modifying enzymes","Nuclear hormone receptors","G protein-coupled receptors","SLC superfamily of solute carriers","Catalytic receptors","Ligan
d-gated ion channels","1.14.11.- Histone demethylases","1A. Thyroid hormone receptors","Acetylcholine receptors (muscarinic)","SLC3 and SLC7 families of heteromeric amino acid transporters (HATs)","Re
ceptor kinases","Ionotropic glutamate receptors","SLC7 family","Other protein kinases","IKK family","Eicosanoid turnover",Lipoxygenases}

> <pathway_reactome>
{"Neuronal System","Immune System",Hemostasis,"DNA Repair","Metabolism of proteins","Signal Transduction",Metabolism,"Transport of small molecules","Transmission across Chemical Synapses","Cytokine Si
gnaling in Immune system","Platelet activation","signaling and aggregation","DNA Double-Strand Break Repair","Post-translational protein modification","Signaling by GPCR","Biological oxidations","SLC-
mediated transmembrane transport","Innate Immune System","Neurotransmitter receptors and postsynaptic signal transmission","Signaling by Interleukins","Platelet Aggregation (Plug Formation)","Homology
 Directed Repair",SUMOylation,"GPCR ligand binding","Phase II - Conjugation of compounds","Transport of inorganic cations/anions and amino acids/oligopeptides","Toll-like Receptor Cascades","Activatio
n of NMDA receptors and postsynaptic events","Interleukin-1 family signaling","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","SUMO E3 ligases SUMOylate target proteins",
"Class A/1 (Rhodopsin-like receptors)","Glutathione conjugation","Amino acid transport across the plasma membrane","Toll Like Receptor 4 (TLR4) Cascade","Post NMDA receptor activation events","Interle
ukin-1 signaling","HDR through Homologous Recombination (HRR)","SUMOylation of intracellular receptors","Amine ligand-binding receptors","Glutathione synthesis and recycling","MyD88-independent TLR4 c
ascade","Assembly and cell surface presentation of NMDA receptors","Activation of AMPK downstream of NMDARs","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Homologous DNA Pairing and Strand Exchange","
Muscarinic acetylcholine receptors","TRIF(TICAM1)-mediated TLR4 signaling","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Long-term potentiation","Presynaptic phas
e of homologous DNA pairing and strand exchange","IKK complex recruitment mediated by RIP1","Ras activation upon Ca2+ influx through NMDA receptor","Metabolism of lipids","Metabolism of amino acids an
d derivatives","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain amino acid catabolism","Biosynthesis of DPA-derived SPMs","Biosynthesis of DPAn-3 SPMs","Biosynthesis of DPAn
-3-derived protectins and resolvins"}

> <broad_targets>
{ACY1,CHUK,GRIN1,GRIN2A,GRIN2B,GRIN2D,GRIN3A,GSS,IKBKB,RELA,SLC7A11}

> <broad_moa>
{"mucolytic agent"}

> <synonyms>
{N-Acetyl-L-cysteine,NAcetylLcysteine,acetylcysteine,616-91-1,616911,N-Acetylcysteine,NAcetylcysteine,"mercapturic acid",Acetadote,L-Acetylcysteine,LAcetylcysteine,Mucomyst,N-Acetyl-cysteine,Broncholy
sin,Fluimucil,Parvolex,Fluprowit,Acetein,Airbron,Fabrol,Fluimucetin,Flumucetin,Mucosolvin,Mucosil,Prestw-1206,Acetylcysteine}

> <pdid>
PD002488

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{12035}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 37 37  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.5993    0.0004    0.0000 O   0  0
   11.5958   -3.3767    0.0000 C   0  0
   10.2968   -2.6267    0.0000 C   0  0
   10.2968   -1.1267    0.0000 C   0  0
   11.5958   -0.3767    0.0000 C   0  0
   11.5958    1.1233    0.0000 C   0  0
   12.8948    1.8733    0.0000 C   0  0
   12.8948    3.3733    0.0000 C   0  0
   14.1939    4.1233    0.0000 O   0  0
   11.5958    4.1233    0.0000 C   0  0
   10.2967    3.3733    0.0000 C   0  0
   10.2968    1.8733    0.0000 C   0  0
    8.9977    1.1233    0.0000 C   0  0
    7.6987    1.8732    0.0000 O   0  0
    8.9977   -0.3767    0.0000 C   0  0
    7.6987   -1.1268    0.0000 C   0  0
    7.6987   -2.6268    0.0000 C   0  0
    8.9977   -3.3768    0.0000 C   0  0
    8.9978   -4.8768    0.0000 C   0  0
    7.6987   -5.6268    0.0000 C   0  0
    6.3997   -4.8768    0.0000 C   0  0
    6.3997   -3.3768    0.0000 C   0  0
    5.1006   -2.6268    0.0000 O   0  0
    6.3997   -0.3768    0.0000 O   0  0
    8.9977    2.6232    0.0000 O   0  0
    8.9977    4.1232    0.0000 O   0  0
   11.5927    5.6241    0.0000 C   0  0
   10.2926    6.3722    0.0000 O   0  0
   12.8904    6.3764    0.0000 N   0  0
   14.1962    1.1256    0.0000 N   0  0
   15.4941    1.8774    0.0000 C   0  0
   14.1988   -0.3744    0.0000 C   0  0
   12.8949   -1.1267    0.0000 O   0  0
   20.4948    0.3750    0.0000 O   0  0
   17.9948    0.3750    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  3
 13 14  1  0
 14  8  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17  6  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20  5  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 19  1  0
 24 25  1  0
 18 26  1  0
 14 27  1  0
 13 28  1  0
 12 29  1  0
 29 30  2  0
 29 31  1  0
  9 32  1  0
 32 33  1  0
 32 34  1  0
  7 35  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25024

> <plate>
PLATE 020

> <well>
F7

> <supplier_cmpd_name>
Doxycycline hyclate

> <ctcr_id>
1872

> <supplier_cmpd_id>
T1687L

> <smiles>
CCO.CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.O.Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Doxycycline hyclate",Periostat,24390-14-5,24390145,C22H24N2O8.HCl.0.5H2O.0.5C2H6O,CHEMBL1200567,AKOS025310153,"controlled-release doxycycline hy-clate","controlledrelease doxycycline hyclate",I015,J
10246,390D145,T1687L,S4163,"Doxycycline Hyclate"}

> <pdid>
PD051057

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{54705095}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 14 16  0  0  1  0            999 V2000
    0.5442    2.7289    0.0000 C   0  0
    0.5442    1.2289    0.0000 C   0  0  2  0  0  0
   -0.9831    1.7204    0.0000 C   0  0
   -0.1756    1.0358    0.0000 C   0  0
   -0.1756    0.0000    0.0000 C   0  0
   -0.9831   -0.9304    0.0000 C   0  0
   -1.9662    0.3862    0.0000 O   0  0
    0.5442   -0.4038    0.0000 C   0  0  2  0  0  0
    0.5442   -1.9038    0.0000 C   0  0
    2.0715   -0.9304    0.0000 C   0  0
    2.5129   -2.3640    0.0000 O   0  0
    3.0546    0.3862    0.0000 O   0  0
    2.0715    1.7204    0.0000 C   0  0
    2.5322    3.1479    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  3  1  0
  6  8  1  0
  8  2  1  0
  8  9  1  1
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13  2  1  0
 13 14  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25025

> <plate>
PLATE 020

> <well>
F8

> <supplier_cmpd_name>
Cantharidin

> <ctcr_id>
3851

> <supplier_cmpd_id>
T2903

> <smiles>
C[C@]12C3CCC(O3)[C@@]1(C)C(=O)OC2=O

> <pd_targets>
{AMPC,PPP1CA,PPP5C,LMNA,RORC,MAPK1,GMNN,PMP22,BLM,CYP3A4,KDM4E,PPP2R1A,MTOR,PPM1B,HIF1A,PPP1CC,PTPN1,CYP1A2,OPRM1,AHR}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Transcription factor","Unclassified protein","Epigenetic regulator","Membrane receptor",Hydrolase,Phosphatase,"Nuclear receptor",Kinase,"Cytochrome P450",Eraser,"Famil
y A G protein-coupled receptor","Protein Phosphatase","Nuclear hormone receptor subfamily 1","Protein Kinase","Cytochrome P450 family 3","Lysine demethylase","Cytochrome P450 family 1","Peptide recept
or (family A GPCR)","Serine/threonine protein phosphatase","Nuclear hormone receptor subfamily 1 group F","CMGC protein kinase group","Cytochrome P450 family 3A","Jumonji domain-containing","Protein p
hosphatase regulatory subunit","Atypical protein kinase group","Tyrosine protein phosphatase","Cytochrome P450 family 1A","Short peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1
 group F member 3","CMGC protein kinase MAPK family","Cytochrome P450 3A4","Atypical protein kinase PIKK family","Cytochrome P450 1A1","Opioid receptor","CMGC protein kinase ERK1","Atypical protein ki
nase FRAP subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","Nuclear hormone receptors","Kinases (EC 2.7.x.x)","Cytochrome P450","Chromatin modifying enzymes",Phosphatases,"G protein-coupled receptors","Aryl hydrocarb
on receptor","1F. Retinoic acid-related orphans","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP3 family","1.14.11.- Histone demethylases",Atypical,"Protein tyrosine phosphatases non-receptor typ
e (PTPN)","CYP1 family","Opioid receptors","Mitogen-activated protein kinases (MAP kinases)","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","ERK subfamily","FRAP subfamily"}

> <pathway_reactome>
{"Signal Transduction","Cell Cycle","Gene expression (Transcription)","Immune System","Developmental Biology","DNA Repair",Metabolism,"Cellular responses to external stimuli","Signaling by GPCR",Mitot
ic,"RNA Polymerase II Transcription","Innate Immune System","Nervous system development","DNA Double-Strand Break Repair","Metabolism of lipids","Cytokine Signaling in Immune system","Cellular respons
es to stress","Biological oxidations","GPCR downstream signalling","M Phase","Generic Transcription Pathway","Toll-like Receptor Cascades","Mitotic G1 phase and G1/S transition","EGR2 and SOX10-mediat
ed initiation of Schwann cell myelination","Homology Directed Repair","Biosynthesis of specialized proresolving mediators (SPMs)","Interferon Signaling","Cellular response to hypoxia","Phase I - Funct
ionalization of compounds","G alpha (i) signalling events","Mitotic Metaphase and Anaphase","Transcriptional regulation by RUNX3","Toll Like Receptor 5 (TLR5) Cascade","G1/S Transition","HDR through H
omologous Recombination (HRR) or Single Strand Annealing (SSA)","Biosynthesis of DHA-derived SPMs","Transcriptional Regulation by TP53","Antiviral mechanism by IFN-stimulated genes","Oxygen-dependent 
proline hydroxylation of Hypoxia-inducible Factor Alpha","Transcriptional Regulation by MECP2","Cytochrome P450 - arranged by substrate type","Opioid Signalling","Mitotic Anaphase","RUNX3 Regulates Im
mune Response and Cell Migration","MyD88 cascade initiated on plasma membrane","Activation of the pre-replicative complex","HDR through Homologous Recombination (HRR)","Biosynthesis of maresins","Regu
lation of TP53 Activity","ISG15 antiviral mechanism","MECP2 regulates neuronal receptors and channels",Xenobiotics,"Endogenous sterols","DARPP-32 events","Nuclear Envelope (NE) Reassembly","MAP kinase
 activation","Homologous DNA Pairing and Strand Exchange","Biosynthesis of maresin-like SPMs","Regulation of TP53 Expression and Degradation","Separation of Sister Chromatids","Aromatic amines can be 
N-hydroxylated or N-dealkylated by CYP1A2","G-protein activation","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","Presynaptic phase of homolog
ous DNA pairing and strand exchange","Regulation of TP53 Degradation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{}

> <broad_moa>
{"protein phosphatase inhibitor"}

> <synonyms>
{DSSTox_CID_21752,DSSToxCID21752,DSSTox-CID-21752,"DSSTox CID 21752",DSSTox_RID_79835,DSSToxRID79835,DSSTox-RID-79835,"DSSTox RID 79835",DSSTox_GSID_41752,DSSToxGSID41752,DSSTox-GSID-41752,"DSSTox GSI
D 41752",CAS-56-25-7,CAS56257,NCGC00016247-01,NCGC0001624701,Spectrum_001114,Spectrum001114,Spectrum-001114,"Spectrum 001114",SpecPlus_000537,SpecPlus000537,SpecPlus-000537,"SpecPlus 000537",Prestwick
0_000885,Prestwick0000885,Prestwick0-000885,"Prestwick0 000885",Prestwick1_000885,Prestwick1000885,Prestwick1-000885,"Prestwick1 000885",Prestwick2_000885,Prestwick2000885,Prestwick2-000885,"Prestwick
2 000885",Spectrum2_000630,Spectrum2000630,Spectrum2-000630,"Spectrum2 000630",Spectrum3_000621,Spectrum3000621,Spectrum3-000621,"Spectrum3 000621",Spectrum4_000920,Spectrum4000920,Spectrum4-000920,"S
pectrum4 000920",Spectrum5_001618,Spectrum5001618,Spectrum5-001618,"Spectrum5 001618",BSPBio_00,BSPBio00,BSPBio-00,"BSPBio 00",T2903,1500814,Cantharidin,CANTHARIDIN}

> <pdid>
PD001572

> <targets>
{}

> <classes>
{irritant}

> <pubchem_cids>
{6708701}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12  6  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25026

> <plate>
PLATE 020

> <well>
F9

> <supplier_cmpd_name>
Ethylparaben

> <ctcr_id>
5059

> <supplier_cmpd_id>
T0834

> <smiles>
CCOC(=O)c1ccc(O)cc1

> <pd_targets>
{CA12,CA2,ESR2,ESR1,CA7,CA1,CA9,CA14}

> <pathway_gtopdb>
{Enzyme,"Transcription factor",Lyase,"Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group A","Nuclear hormone receptor subfamily 3 group A member 2","N
uclear hormone receptor subfamily 3 group A member 1"}

> <pathway_chembl>
{Enzymes,Receptors,"Carbonic anhydrases","Nuclear hormone receptors","Steroid hormone receptors","3A. Estrogen receptors"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Signal Transduction","Gene expression (Transcription)","Immune System","Cellular responses to external stimuli","Reversible hydration of carbon dioxide","O2
/CO2 exchange in erythrocytes","Intracellular signaling by second messengers","RNA Polymerase II Transcription","Cytokine Signaling in Immune system","Cellular responses to stress","Erythrocytes take 
up carbon dioxide and release oxygen","PIP3 activates AKT signaling","Generic Transcription Pathway","Signaling by Interleukins","Cellular response to hypoxia","Negative regulation of the PI3K/AKT net
work","Transcriptional regulation by RUNX1","Interleukin-12 family signaling","Regulation of gene expression by Hypoxia-inducible Factor",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","RUNX1 regula
tes estrogen receptor mediated transcription","Interleukin-12 signaling","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{Ethylparaben,"ETHYL 4-HYDROXYBENZOATE","ETHYL 4HYDROXYBENZOATE",120-47-8,120478,"Ethyl paraben","Ethyl p-hydroxybenzoate","Ethyl phydroxybenzoate",Mycocten,"4-Hydroxybenzoic acid ethyl ester","4Hydro
xybenzoic acid ethyl ester","Ethyl parasept","Ethyl parahydroxybenzoate",Easeptol,"Ethyl butex","p-Hydroxybenzoic acid ethyl ester","pHydroxybenzoic acid ethyl ester",T0834,1400151,"ETHYL PARABEN"}

> <pdid>
PD002502

> <targets>
{}

> <classes>
{antifungal}

> <pubchem_cids>
{8434}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 15 13  0  0  1  0            999 V2000
    5.2000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0  1  0  0  0
    2.6000    0.0000    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    1.3000    1.7500    0.0000 C   0  0
    3.8969    2.2508    0.0000 C   0  0
    2.5961    2.9994    0.0000 N   0  3
    2.5930    4.4994    0.0000 C   0  0
    1.2956    3.7469    0.0000 C   0  0
    1.7309    2.4979    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7992    0.0004    0.0000 O   0  0
    6.5000    2.2500    0.0000 O   0  0
   10.2999    2.2501    0.0000 Cl  0  5
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  1 12  1  0
 12 13  2  0
 12 14  1  0
M  CHG  2   8   1  15  -1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25027

> <plate>
PLATE 020

> <well>
F10

> <supplier_cmpd_name>
O-Acetyl-L-carnitine hydrochloride

> <ctcr_id>
11081

> <supplier_cmpd_id>
T2563

> <smiles>
C([C@@H](OC(=O)C)C[N+](C)(C)C)C(=O)O.[Cl-]

> <pd_targets>
{AMPC,LMNA,SMN1}

> <pathway_gtopdb>
{Enzyme,Hydrolase,"Other nuclear protein","Epigenetic regulator",Reader,"Methyl-lysine/arginine binding protein","Tudor domain"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle","Metabolism of RNA",Mitotic,"Metabolism of non-coding RNA","M Phase","snRNP Assembly","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation o
f Nuclear Envelope (NE) Reformation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{08050,"Acetyl-L-carnitine hydrochloride","AcetylLcarnitine hydrochloride",5080-50-2,5080502,"O-Acetyl-L-carnitine HCl","OAcetylLcarnitine HCl",ALCAR,"o-Acetyl-L-carnitine hydrochloride","oAcetylLcarn
itine hydrochloride",UNII-NDW10MX58T,UNIINDW10MX58T,"Acetylcarnitine hydrochloride",NDW10MX58T,"(R)-3-Acetoxy-4-(trimethylammonio)butyrate hydrochloride","(R)3Acetoxy4(trimethylammonio)butyrate hydroc
hloride",Branigan,Nic,T2563,"O-Acetyl-L-carnitine hydrochloride"}

> <pdid>
PD007238

> <targets>
{CRAT}

> <classes>
{Others}

> <pubchem_cids>
{2733928}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 47 49  0  0  1  0            999 V2000
   -3.8763    8.2639    0.0000 N   0  0
   -2.5814    7.5068    0.0000 C   0  0
   -2.5887    6.0060    0.0000 C   0  0  1  0  0  0
   -1.2918    5.2523    0.0000 O   0  0
   -1.2961    3.7523    0.0000 C   0  0  2  0  0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0  2  0  0  0
    1.3092    5.2494    0.0000 C   0  0  1  0  0  0
    0.0127    6.0039    0.0000 N   0  0
    2.6108    5.9949    0.0000 C   0  0
    3.9072    5.2405    0.0000 C   0  0  1  0  0  0
    5.2088    5.9860    0.0000 N   0  0
    3.9020    3.7405    0.0000 C   0  0  2  0  0  0
    5.1985    2.9860    0.0000 O   0  0
    2.6004    2.9949    0.0000 C   0  0  1  0  0  0
    2.5984    1.4941    0.0000 O   0  0
    3.8966    0.7411    0.0000 C   0  0  2  0  0  0
    5.2480    1.3622    0.0000 O   0  0
    6.2518    0.2476    0.0000 C   0  0  2  0  0  0
    7.7415    0.4074    0.0000 C   0  0
    8.3495    1.7786    0.0000 O   0  0
    5.5018   -1.0515    0.0000 C   0  0  1  0  0  0
    6.1141   -2.4189    0.0000 O   0  0
    7.6070   -2.5736    0.0000 C   0  0  1  0  0  0
    8.4845   -1.3569    0.0000 O   0  0
    9.9768   -1.5084    0.0000 C   0  0  1  0  0  0
   10.8522   -0.2893    0.0000 C   0  0
   10.2353    1.0779    0.0000 N   0  0
   10.5917   -2.8766    0.0000 C   0  0  1  0  0  0
   12.0841   -3.0281    0.0000 O   0  0
    9.7143   -4.0932    0.0000 C   0  0  2  0  0  0
   10.3293   -5.4614    0.0000 O   0  0
    8.2220   -3.9417    0.0000 C   0  0  1  0  0  0
    7.3447   -5.1584    0.0000 N   0  0
    4.0346   -0.7397    0.0000 C   0  0  1  0  0  0
    2.9140   -1.7368    0.0000 O   0  0
   -2.5973    3.0060    0.0000 C   0  0  2  0  0  0
   -2.6015    1.5060    0.0000 N   0  0
   -3.8942    3.7597    0.0000 C   0  0  1  0  0  0
   -5.1953    3.0133    0.0000 O   0  0
   -3.8899    5.2597    0.0000 C   0  0  2  0  0  0
   -5.1868    6.0133    0.0000 O   0  0
   15.8848    1.7711    0.0000 O   0  0
   15.8848    0.2711    0.0000 S   0  0
   15.8848   -1.2289    0.0000 O   0  0
   14.5855   -0.4785    0.0000 O   0  0
   17.1841   -0.4785    0.0000 O   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  6
  7  6  1  6
  7  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  6
 13 15  1  0
 15  7  1  0
 15 16  1  1
 17 16  1  6
 17 18  1  0
 18 19  1  0
 19 20  1  6
 20 21  1  0
 19 22  1  0
 22 23  1  1
 24 23  1  1
 24 25  1  0
 25 26  1  0
 26 27  1  1
 27 28  1  0
 26 29  1  0
 29 30  1  1
 29 31  1  0
 31 32  1  6
 31 33  1  0
 33 24  1  0
 33 34  1  1
 22 35  1  0
 35 17  1  0
 35 36  1  1
  5 37  1  0
 37 38  1  6
 37 39  1  0
 39 40  1  1
 39 41  1  0
 41  3  1  0
 41 42  1  6
 43 44  1  0
 44 45  1  0
 44 46  2  0
 44 47  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25028

> <plate>
PLATE 020

> <well>
F11

> <supplier_cmpd_name>
Neomycin sulfate

> <ctcr_id>
1983

> <supplier_cmpd_id>
T0950

> <smiles>
NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]4N)[C@H]3O)[C@H](N)[C@@H](O)[C@@H]1O.O[S](O)(=O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"NEOMYCIN SULFATE","Framycetin sulfate","Neomycin B sulfate",1405-10-3,1405103,"1405 10 3","Fradiomycin sulfate",28002-70-2,28002702,"28002 70 2","Framycetin sulphate","Framycin sulfate","Neomycin su
lphate",CHEBI:53636,"Neomycin B sulph",Prestw-158,"Neomycin sulfate"}

> <pdid>
PD007969

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{197162}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 12 12  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  1
  9 11  1  0
 11  3  1  0
 11 12  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25029

> <plate>
PLATE 020

> <well>
G2

> <supplier_cmpd_name>
Delta-Gluconolactone

> <ctcr_id>
4662

> <supplier_cmpd_id>
T0933

> <smiles>
OC[C@@H]1OC(=O)[C@@H](O)[C@H](O)[C@H]1O

> <pd_targets>
{LMNA,GBA}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme}

> <pathway_chembl>
{Enzymes,"3.2.1.- Glycosidases"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,Mitotic,"Metabolism of lipids","M Phase","Sphingolipid metabolism","Mitotic Metaphase and Anaphase","Glycosphingolipid metabolism","Mitotic Anaphase","Nuclear Envelope (NE) Re
assembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{LCT}

> <broad_moa>
{}

> <synonyms>
{"L-gluconic acid delta-lactone","Lgluconic acid deltalactone",DivK1c_000329,DivK1c000329,DivK1c-000329,"DivK1c 000329","L-Gluconic acid 1,5-lactone","LGluconic acid 1,5lactone","L-GLUCONO-1,5-LACTONE
","LGLUCONO1,5LACTONE",52153-09-0,52153090,"(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one","(3S,4R,5R,6S)3,4,5trihydroxy6(hydroxymethyl)oxan2one",(3~(S),4~(R),5~(R),6~(S))-6-(hydroxymethy
l)-3,6~(S))6(hydroxymethyl)3,4,5-tris(oxidanyl)oxa,5tris(oxidanyl)oxa,T0933,1503092,Delta-Gluconolactone,GLUCONOLACTONE}

> <pdid>
PD001081

> <targets>
{}

> <classes>
{"chelating agent"}

> <pubchem_cids>
{1549082}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    7.0533   -0.4702    0.0000 O   0  0
    6.4430   -1.8405    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.8089   -4.6669    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  3  1  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15  9  1  0
 15 16  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25030

> <plate>
PLATE 020

> <well>
G3

> <supplier_cmpd_name>
2'-Deoxyuridine

> <ctcr_id>
7994

> <supplier_cmpd_id>
T1721

> <smiles>
OCC1OC(CC1O)N2C=CC(=O)NC2=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Deoxyribose uracil",2'-Desoxyuridine,2'Desoxyuridine,"Uridine, 2'-deoxy-","Uridine, 2'deoxy",2-Deoxyuridine,2Deoxyuridine,dURD,NSC23615,Desoxyuridine,"Uracil desoxyuridine","NSC 23615",(3'-13C)2'-DE
OXYURIDINE,(3'13C)2'DEOXYURIDINE,2'-Deowyuridine,2'Deowyuridine,369656-76-8,369656768,ACMC-209rv7,ACMC209rv7,"(1',2',3',4',5'-13C5)2'-DEOXYURIDINE","(1',2',3',4',5'13C5)2'DEOXYURIDINE",1-(2-d,1(2d,T17
21,2'-Deoxyuridine}

> <pdid>
PD055897

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{640}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 18 18  0  0  1  0            999 V2000
    8.4865   -2.2179    0.0000 Cl  0  5
   -0.7146   -7.4363    0.0000 O   0  0
    0.6566   -6.8281    0.0000 C   0  0
    0.8163   -5.3384    0.0000 C   0  0  1  0  0  0
   -0.2984   -4.3347    0.0000 O   0  0
    0.3114   -2.9665    0.0000 C   0  0  2  0  0  0
    1.8032   -3.1233    0.0000 C   0  0  1  0  0  0
    2.4133   -1.7530    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    2.1153   -4.5884    0.0000 C   0  0  2  0  0  0
    3.4858   -5.1982    0.0000 O   0  0
    5.9865   -2.2179    0.0000 H   0  3
  2  3  1  0
  4  3  1  1
  4  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  1
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15  6  1  0
 15  9  1  0
  7 16  1  0
 16  4  1  0
 16 17  1  6
M  CHG  2   1  -1  18   1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25031

> <plate>
PLATE 020

> <well>
G4

> <supplier_cmpd_name>
Cyclocytidine hydrochloride

> <ctcr_id>
7156

> <supplier_cmpd_id>
T1591

> <smiles>
[Cl-].OC[C@H]1O[C@@H]2[C@@H](OC3=NC(=N)C=CN23)[C@@H]1O.[H+]

> <pd_targets>
{LMNA,KMT2A,SKA,MTOR}

> <pathway_gtopdb>
{"Other nuclear protein","Epigenetic regulator",Enzyme,Reader,Kinase,Bromodomain,"Protein Kinase","Atypical protein kinase group","Atypical protein kinase PIKK family","Atypical protein kinase FRAP su
bfamily"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","2.1.1.43 Histone methyltransferases (HMTs)",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)",Mitotic,"RNA Polymerase II Transcription","M Phase","Generic Transcription Pathway","Mitotic Metaphase and Anaphase","Transcriptional regulation by RUNX
1","Transcriptional Regulation by TP53","Mitotic Anaphase","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Regulation of TP53 Activity","Nuclear Envelope (NE) 
Reassembly","Regulation of TP53 Expression and Degradation","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation"}

> <broad_targets>
{}

> <broad_moa>
{"DNA synthesis inhibitor","RNA synthesis inhibitor"}

> <synonyms>
{"Cyclocytidine hydrochloride",Cyclocytidine,10212-25-6,10212256,"ANCITABINE HYDROCHLORIDE","ancitabine HCl","2,2'-O-Cyclocytidine hydrochloride","2,2'OCyclocytidine hydrochloride","OCTD hydrochloride
","Ancitabin hydrochlorid","Cyclo-cmp hydrochloride","Cyclocmp hydrochloride","Ancitabine (hydrochloride)",S1973,"Cyclocytidine HCl"}

> <pdid>
PD010430

> <targets>
{Others,Autophagy,CMV}

> <classes>
{Anti-infection,Autophagy}

> <pubchem_cids>
{25050,24820136,74764394}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
    0.6137   -8.3668    0.0000 C   0  0
   -0.8500   -8.0388    0.0000 C   0  0
   -1.8656   -9.1428    0.0000 O   0  0
   -1.2977   -6.6063    0.0000 O   0  0
   -0.2816   -5.5018    0.0000 C   0  0
   -0.7292   -4.0692    0.0000 C   0  0
   -2.1929   -3.7413    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2212   -2.3711    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 15  1  0
 21 22  1  0
 21 23  1  0
 23 12  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26  8  1  0
 26 11  1  0
 26 27  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25032

> <plate>
PLATE 020

> <well>
G5

> <supplier_cmpd_name>
Deoxycorticosterone acetate

> <ctcr_id>
5551

> <supplier_cmpd_id>
T3033

> <smiles>
CC(=O)OCC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C

> <pd_targets>
{LMNA,KMT2A,MEN1,MAPT,ALDH1A1,NR3C2}

> <pathway_gtopdb>
{"Other nuclear protein","Epigenetic regulator","Other cytosolic protein",Enzyme,"Transcription factor",Reader,Oxidoreductase,"Nuclear receptor",Bromodomain,"Nuclear hormone receptor subfamily 3","Nuc
lear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group C member 2"}

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

> <pathway_reactome>
{"Cell Cycle","Neuronal System",Metabolism,"Metabolism of proteins",Mitotic,"Transmission across Chemical Synapses","Biological oxidations","Post-translational protein modification","M Phase","Neurotr
ansmitter receptors and postsynaptic signal transmission","Phase I - Functionalization of compounds",SUMOylation,"Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic events"
,"Ethanol oxidation","SUMO E3 ligases SUMOylate target proteins","Mitotic Anaphase","Post NMDA receptor activation events","SUMOylation of intracellular receptors","Nuclear Envelope (NE) Reassembly","
Activation of AMPK downstream of NMDARs","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{NR3C2}

> <broad_moa>
{"progestogen hormone"}

> <synonyms>
{Percorten,Descotone,Syncort,DOXO,"11-Deoxycorticosterone, acetate","11Deoxycorticosterone, acetate",Decsterone,NSC-9567,NSC9567,"Percorten acetate","Corticosterone, acetate",Deoxycorticosteroneacetat
e,Oprea1_235801,Oprea1235801,Oprea1-235801,"Oprea1 235801",SCHEMBL1021137,"21-Hydroxyprogesterone, acetate","21Hydroxyprogesterone, acetate",NS,S4243,"Deoxycorticosterone acetate"}

> <pdid>
PD002048

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{3001}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 12 13  0  0  1  0            999 V2000
    4.2566    0.5871    0.0000 C   0  0
    3.9511   -0.8815    0.0000 N   0  0
    4.9531   -1.9978    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0  1  0  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  6  7  1  1
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25033

> <plate>
PLATE 020

> <well>
G6

> <supplier_cmpd_name>
Nicotine

> <ctcr_id>
7026

> <supplier_cmpd_id>
T2892

> <smiles>
CN1CCC[C@H]1c2cccnc2

> <pd_targets>
{CHRNA4,CHRNB2,CHRNA7,CHRNA3,CHRNB4,CHRNA10,CHRNA2,CHRNA5,CHRNA6,CHRNA9,CHRNB3,MAPT,NACHRBETA2,CHRNA1,ALDH1A1,CHRNB1,CHRND,CHRNG,CHRM1,CHRM2,CHRM3,CHRM4,CHRM5,HTR3A,HTR3B,HTR3C,HTR3D,HTR3E,CHRNE,NACHR
ALPHA5,TRPA1,CYP2A6,IMPA1,CYP2A13,KCND3,BLM,KDM4E,SLC22A2,SLC22A1,CYP19A1,CHAT}

> <pathway_gtopdb>
{"Ion channel","Other cytosolic protein",Enzyme,"Membrane receptor","Epigenetic regulator",Transporter,"Ligand-gated ion channel",Oxidoreductase,"Family A G protein-coupled receptor","Voltage-gated io
n channel","Cytochrome P450",Hydrolase,Eraser,"Electrochemical transporter",Transferase,"Nicotinic acetylcholine receptor","Small molecule receptor (family A GPCR)","5HT3 receptor","Transient receptor
 potential channel","Cytochrome P450 family 2","Potassium channels","Lysine demethylase","SLC superfamily of solute carriers","Cytochrome P450 family 19","Nicotinic acetylcholine receptor alpha subuni
t","Nicotinic acetylcholine receptor beta subunit","Monoamine receptor","Cytochrome P450 family 2A","Voltage-gated potassium channel","Jumonji domain-containing","SLC22 family of organic cation and an
ion transporters","Cytochrome P450 family 19A","Acetylcholine receptor","Cytochrome P450 2A6","Cytochrome P450 19A1"}

> <pathway_chembl>
{"Ion channels",Enzymes,Transporters,"Ligand-gated ion channels","Voltage-gated ion channels","Cytochrome P450","Inositol phosphate turnover","Chromatin modifying enzymes","SLC superfamily of solute c
arriers","Acetylcholine turnover","Nicotinic acetylcholine receptors","Transient Receptor Potential channels","CYP2 family: drug metabolising subset","Inositol monophosphatase","Potassium channels","1
.14.11.- Histone demethylases","SLC22 family of organic cation and anion transporters",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","Voltage-gated potassium channels","Organic cation transporters (OCT
)"}

> <pathway_reactome>
{"Neuronal System",Metabolism,"Transport of small molecules","Muscle contraction","DNA Repair","Transmission across Chemical Synapses","Biological oxidations","Ion channel transport","Inositol phospha
te metabolism","Cardiac conduction","DNA Double-Strand Break Repair","SLC-mediated transmembrane transport","Metabolism of lipids","Neurotransmitter receptors and postsynaptic signal transmission","Ph
ase I - Functionalization of compounds","Stimuli-sensing channels","Synthesis of IP2",IP,"and Ins in the cytosol","Phase 1 - inactivation of fast Na+ channels","Homology Directed Repair","Transport of
 bile salts and organic acids","metal ions and amine compounds","Phospholipid metabolism","Acetylcholine binding and downstream events","Activation of NMDA receptors and postsynaptic events","Ethanol 
oxidation","TRP channels","Cytochrome P450 - arranged by substrate type","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Organic cation/anion/zwitterion transport","Glyc
erophospholipid biosynthesis","Postsynaptic nicotinic acetylcholine receptors","Post NMDA receptor activation events",Xenobiotics,"HDR through Homologous Recombination (HRR)","Organic cation transport
","Endogenous sterols","Synthesis of PC","Highly calcium permeable postsynaptic nicotinic acetylcholine receptors","Activation of AMPK downstream of NMDARs","CYP2E1 reactions","Homologous DNA Pairing 
and Strand Exchange","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{CHAT,CHRNA10,CHRNA2,CHRNA3,CHRNA4,CHRNA5,CHRNA6,CHRNA7,CHRNA9,CHRNB2,CHRNB3,CHRNB4,CYP19A1,TBXAS1,TRPA1}

> <broad_moa>
{"acetylcholine receptor agonist"}

> <synonyms>
{nicotine,L-Nicotine,LNicotine,54-11-5,54115,(-)-Nicotine,()Nicotine,(S)-Nicotine,(S)Nicotine,(S)-3-(1-methylpyrrolidin-2-yl)pyridine,(S)3(1methylpyrrolidin2yl)pyridine,Habitrol,3-((2S)-1-methylpyrrol
idin-2-yl)pyridine,3((2S)1methylpyrrolidin2yl)pyridine,(S)-(-)-Nicotine,(S)()Nicotine,Nicoderm,Nicotrol,Fumetobac,"Nicotine polacrilex","Flux MAAG","Ortho N-4 dust","Ortho N4 dust",O,T2892,SAM00256422
4,Nicotine,CPD000059074}

> <pdid>
PD003076

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{89594}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 11 12  0  0  1  0            999 V2000
   -3.2310   -3.4430    0.0000 C   0  0
   -3.2310   -1.9430    0.0000 C   0  0  2  0  0  0
   -4.5628   -2.3141    0.0000 C   0  0
   -3.8642   -1.1134    0.0000 C   0  0
   -2.4451   -0.7641    0.0000 C   0  0  2  0  0  0
   -3.2310    0.3930    0.0000 C   0  0
   -4.6861    0.7575    0.0000 C   0  0
   -2.2326    1.5124    0.0000 C   0  0
   -1.2226   -1.1134    0.0000 C   0  0
   -1.8993   -2.3141    0.0000 C   0  0  1  0  0  0
   -1.3251   -3.6998    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  2  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10  2  1  0
 10 11  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25034

> <plate>
PLATE 020

> <well>
G7

> <supplier_cmpd_name>
Borneol

> <ctcr_id>
12457

> <supplier_cmpd_id>
T3038

> <smiles>
C[C@]12CC[C@H](C1(C)C)C[C@H]2O

> <pd_targets>
{TRPV3}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Transient receptor potential channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Transient Receptor Potential channels"}

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

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{)BORNEO,(-)-Borneol,()Borneol,Borneol,464-45-9,464459,L-Borneol,LBorneol,Linderol,((1s)-endo)-(-)-borneol,((1s)endo)()borneol,endo-Borneol,endoBorneol,"(1S,2R,4S)-1,7,7-trimethylbicyclo(2.2.1)heptan-
2-ol","(1S,2R,4S)1,7,7trimethylbicyclo(2.2.1)heptan2ol","Bicyclo(2.2.1)heptan-2-ol, 1,7,7-trimethyl-, (1S,2R,4S)-","Bicyclo(2.2.1)heptan2ol, 1,7,7trimethyl, (1S,2R,4S)",UNII-1Y84986J9Q,UNII1Y84986J9Q,
MFCD00003759,507-70-0,507700,Borneo,T3038,T3741,(-)-borneol}

> <pdid>
PD000301

> <targets>
{GABA}

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

> <pubchem_cids>
{1201518}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 34 38  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  1  0  0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -5.2500    0.0000 C   0  0  2  0  0  0
   -2.5981   -6.0000    0.0000 C   0  0
   -2.5980   -7.5000    0.0000 C   0  0
   -1.2990   -8.2500    0.0000 C   0  0  1  0  0  0
   -1.2990   -9.7500    0.0000 C   0  0
    0.0001  -10.5000    0.0000 C   0  0  2  0  0  0
    1.2991   -9.7500    0.0000 C   0  0
    1.2991   -8.2500    0.0000 C   0  0
    0.0000   -7.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -6.0000    0.0000 C   0  0  1  0  0  0
    1.2991   -5.2500    0.0000 C   0  0
    1.2991   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    1.2991   -6.7500    0.0000 C   0  0
    0.0001  -12.0000    0.0000 O   0  0
   -2.5800   -8.9696    0.0000 C   0  0
   -1.2637  -11.2496    0.0000 C   0  0
   -2.1650   -4.7500    0.0000 C   0  0
   -2.1650   -4.2500    0.0000 C   0  0
   -3.4641   -1.0000    0.0000 O   0  0
   -2.5988    0.0004    0.0000 C   0  0
   -2.5997    1.5004    0.0000 O   0  0
   -3.4647   -0.4999    0.0000 O   0  0
    2.5800   -0.0304    0.0000 C   0  0
    1.2638    2.2496    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 17 18  1  0
 18  9  1  0
 18 19  1  6
 19 20  1  0
 20 21  2  3
 21  8  1  0
 21 22  1  0
 22  1  1  1
 22  5  1  0
 17 23  1  6
 14 24  1  6
 13 25  1  0
 13 26  1  0
  9 27  1  6
  8 28  1  1
  6 29  1  1
  5 30  1  6
 30 31  2  0
 30 32  1  0
  2 33  1  0
  2 34  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25035

> <plate>
PLATE 020

> <well>
G8

> <supplier_cmpd_name>
Echinocystic acid

> <ctcr_id>
13344

> <supplier_cmpd_id>
T2866

> <smiles>
C1C(CC[C@@]2([C@@H](C[C@]3([C@@]4(CC[C@H]5C([C@H](CC[C@@]5([C@H]4CC=C3[C@H]12)C)O)(C)C)C)C)O)C(=O)O)(C)C

> <pd_targets>
{F3}

> <pathway_gtopdb>
{"Membrane receptor"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Signal Transduction","Signaling by Receptor Tyrosine Kinases","Signaling by NTRKs","Signaling by NTRK1 (TRKA)","Nuclear Events (kinase and transcription factor activation)","NGF-stimulated transcrip
tion"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Echinocystic acid",510-30-5,510305,UNII-L4DUW10YOF,UNIIL4DUW10YOF,CHEBI:4747,L4DUW10YOF,CHEMBL230128,Echinocystic-acid,Echinocysticacid,"(3beta,16alpha)-3,16-Dihydroxyolean-12-en-28-oic acid","(3bet
a,16alpha)3,16Dihydroxyolean12en28oic acid",Albizziagenin,"3,16-dihydroxyolean-12-en-28-oic acid","3,16dihydroxyolean12en28oic acid","EINECS 208-112-3","EINECS 2081123",Echinoc,T2866}

> <pdid>
PD056295

> <targets>
{Others}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{73309}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  9  8  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 Se  0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 N   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7992    0.0004    0.0000 O   0  0
    6.5000    2.2500    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25036

> <plate>
PLATE 020

> <well>
G9

> <supplier_cmpd_name>
Selenomethionine

> <ctcr_id>
11171

> <supplier_cmpd_id>
T1658

> <smiles>
C[Se]CCC(N)C(=O)O

> <pd_targets>
{FFP,LMNA,ALDH1A1,GPR84,HCAR3,FFAR1}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein",Transferase,Oxidoreductase,"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Carboxylic acid receptor","Hydroxycarbox
ylic acid receptor","Lipid-like ligand receptor (family A GPCR)","Free fatty acid receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Orphan and other 7TM receptors","Class A Orphans","Hydroxycarboxylic acid receptors","Free fatty acid receptors"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,Mitotic,"Biological oxidations","M Phase","Phase I - Functionalization of compounds","Mitotic Metaphase and Anaphase","Ethanol oxidation","Mitotic Anaphase","Nuclear Envelope 
(NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation",Disease,"Infectious disease","Leishmania infection","Leishmania parasite growth and survival","Anti-inflammatory response favouring L
eishmania parasite infection","ADORA2B mediated anti-inflammatory cytokines production","Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Hydroxyc
arboxylic acid-binding receptors","Integration of energy metabolism","Regulation of insulin secretion","Free fatty acids regulate insulin secretion","Fatty Acids bound to GPR40 (FFAR1) regulate insuli
n secretion"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{Selenomethionine,DL-Selenomethionine,DLSelenomethionine,1464-42-2,1464422,"Butanoic acid, 2-amino-4-(methylseleno)-","Butanoic acid, 2amino4(methylseleno)",2578-28-1,2578281,(+-)-Selenomethionine,(+)
Selenomethionine,"SELENIUM METHIONINE","Methionine, seleno","2-amino-4-(methylselanyl)butanoic acid","2amino4(methylselanyl)butanoic acid","Selenomethionine (van)",2-amin,2amin,T1658,T4765,L-Norleucin
e}

> <pdid>
PD000174

> <targets>
{"Amino Acids and Derivatives"}

> <classes>
{Others}

> <pubchem_cids>
{15103}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 30 35  0  0  1  0            999 V2000
    1.3258   -1.4931    0.0000 C   0  0
    2.6400   -0.7700    0.0000 C   0  0  1  0  0  0
    3.8100   -1.3900    0.0000 C   0  0
    4.1081   -2.8601    0.0000 O   0  0
    4.3800   -0.6900    0.0000 O   0  0
    3.9700    0.2400    0.0000 C   0  0  2  0  0  0
    2.7300    0.3900    0.0000 C   0  0  1  0  0  0
    1.4800    0.0800    0.0000 C   0  0  2  0  0  0
    1.2700    2.6700    0.0000 C   0  0
    2.4490    3.5973    0.0000 O   0  0
    0.2400    3.0100    0.0000 O   0  0
   -0.5100    1.5800    0.0000 C   0  0  2  0  0  0
    0.6600    0.8400    0.0000 C   0  0
    2.7300    1.5000    0.0000 C   0  0  2  0  0  0
    3.0900    2.9562    0.0000 O   0  0
   -0.7600    0.3600    0.0000 C   0  0
   -3.6100    0.9900    0.0000 C   0  0  1  0  0  0
   -1.5200    0.9900    0.0000 C   0  0
   -5.0763    1.0326    0.0000 C   0  0
   -5.8686   -0.2411    0.0000 C   0  0
   -5.7837    2.3554    0.0000 C   0  0
   -6.5755    1.0816    0.0000 C   0  0
   -1.9400   -0.6300    0.0000 C   0  0  1  0  0  0
   -1.7000   -1.8700    0.0000 C   0  0
   -2.6546   -3.0271    0.0000 O   0  0
   -0.6700   -1.8700    0.0000 O   0  0
    0.0000   -0.7300    0.0000 C   0  0  1  0  0  0
    1.1100   -0.8600    0.0000 O   0  0
   -3.3537   -0.1287    0.0000 O   0  0
    1.7607   -0.7548    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  2  0
  3  5  1  0
  6  5  1  6
  6  7  1  0
  7  2  1  0
  8  7  1  1
  8  9  1  0
  9 10  2  0
  9 11  1  0
 12 11  1  6
 12 13  1  0
 13  8  1  0
 13 14  1  0
 14  6  1  0
 14 15  1  6
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 12  1  0
 17 19  1  6
 19 20  1  0
 19 21  1  0
 19 22  1  0
 16 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 27 26  1  6
 27 16  1  0
 27 28  1  0
 28  8  1  0
 23 29  1  1
  7 30  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25037

> <plate>
PLATE 020

> <well>
G10

> <supplier_cmpd_name>
Ginkgolide B

> <ctcr_id>
7824

> <supplier_cmpd_id>
T2751

> <smiles>
C[C@H]1C(=O)O[C@@H]2[C@]1([C@]34C(=O)O[C@@H]5C3([C@@H]2O)C6([C@@H](C5)C(C)(C)C)[C@@H](C(=O)O[C@H]6O4)O)O

> <pd_targets>
{PTAFR,GLRA1,GLRA2,GLRB,HTR3A,HTR3B,GLRA3,HSD17B10}

> <pathway_gtopdb>
{"Membrane receptor","Ion channel","Family A G protein-coupled receptor","Ligand-gated ion channel","Small molecule receptor (family A GPCR)","Glycine receptor","Lipid-like ligand receptor (family A G
PCR)","PAF receptor",Enzyme,Oxidoreductase,"5HT3 receptor"}

> <pathway_chembl>
{Receptors,"Ion channels","G protein-coupled receptors","Ligand-gated ion channels","Platelet-activating factor receptor","Glycine receptors","5-HT<sub>3</sub> receptors"}

> <pathway_reactome>
{"Immune System","Neuronal System","Cytokine Signaling in Immune system","Transmission across Chemical Synapses","Interferon Signaling","Neurotransmitter receptors and postsynaptic signal transmission
","Interferon gamma signaling",Metabolism,"Metabolism of amino acids and derivatives","Branched-chain amino acid catabolism"}

> <broad_targets>
{GLRA1,GLRA2,GLRA3,GLRB,HTR3A,HTR3B}

> <broad_moa>
{"platelet activating factor receptor antagonist"}

> <synonyms>
{"Ginkgolide B",SW219939-1,SW2199391,BRD-A82395837-001-01-9,BRDA82395837001019,S1343}

> <pdid>
PD008872

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{129010073}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 39 42  0  0  1  0            999 V2000
    6.3990   -6.3774    0.0000 Cl  0  0
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 O   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -5.1961   -6.0000    0.0000 C   0  0
   -5.1961   -7.5000    0.0000 C   0  0  2  0  0  0
   -6.4764   -6.7185    0.0000 O   0  0
   -3.8971   -8.2500    0.0000 C   0  0
   -2.5980   -7.5000    0.0000 C   0  0  2  0  0  0
   -1.2998   -8.2531    0.0000 O   0  0
   -1.3019   -9.7539    0.0000 C   0  0
   -0.0055  -10.5085    0.0000 C   0  0
   -0.0107  -12.0085    0.0000 C   0  0
    1.2858  -12.7630    0.0000 N   0  0
   -1.3123  -12.7540    0.0000 C   0  0
   -1.3175  -14.2540    0.0000 O   0  0
   -2.6087  -11.9995    0.0000 C   0  0
   -3.9104  -12.7450    0.0000 C   0  0
   -2.6036  -10.4995    0.0000 O   0  0
   -2.5980   -6.0000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -6.0000    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2991   -3.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1596   -8.9800    0.0000 C   0  0
   -6.4587   -9.7299    0.0000 C   0  0
   -3.8609   -9.7306    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 19 20  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 21  1  0
 19 30  1  0
 30 14  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 11  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36  4  1  0
 36  8  2  0
 16 37  1  0
 37 38  1  0
 37 39  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25038

> <plate>
PLATE 020

> <well>
G11

> <supplier_cmpd_name>
Daunorubicin hydrochloride

> <ctcr_id>
1690

> <supplier_cmpd_id>
T1511

> <smiles>
Cl.COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](OC5CC(N)C(O)C(C)O5)c4c(O)c3C(=O)c12)C(C)=O

> <pd_targets>
{HIF1A,MAPT,RORC,BLM,FTL,ALD,KMT2A,MEN1,HSP90AA1,HSP90AB1,RECQL,USP2,TSHR,MAPK1,NPSR1,FFP,S100A4,BRCA1,POLB,THRB,CYP3A4,LEF,MMP2,NR5A1,ALDH1A1,TP53,CYP1A2,KDM4E,HTT,HSD17B10,APEX1,ABCC1,FPR2,PAX8,ABCB
1,ABCC2,TOP2A,TOP2B}

> <pathway_gtopdb>
{"Unclassified protein","Transcription factor","Other cytosolic protein",Enzyme,"Epigenetic regulator","Membrane receptor",Transporter,"Nuclear receptor",Reader,Protease,"Family A G protein-coupled re
ceptor",Kinase,Transferase,"Cytochrome P450",Oxidoreductase,Eraser,"Primary active transporter",Isomerase,"Nuclear hormone receptor subfamily 1",Bromodomain,"Cysteine protease","Peptide receptor (fami
ly A GPCR)","Protein Kinase","Cytochrome P450 family 3","Metallo protease","Nuclear hormone receptor subfamily 5","Cytochrome P450 family 1","Lysine demethylase","ATP-binding cassette","Nuclear hormon
e receptor subfamily 1 group F","Cysteine protease CA clan","Glycohormone receptor","CMGC protein kinase group","Short peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group A",
"Cytochrome P450 family 3A","Metallo protease MAE clan","Metallo protease MAM clan","Nuclear hormone receptor subfamily 5 group A","Cytochrome P450 family 1A","Jumonji domain-containing","ABCC subfami
ly","N-formyl methionyl peptide receptor","ABCB subfamily","Nuclear hormone receptor subfamily 1 group F member 3","Cysteine protease C19 family","CMGC protein kinase MAPK family","Neuropeptide recept
or","Nuclear hormone receptor subfamily 1 group A member 2","Cytochrome P450 3A4","Metallo protease M34 family","Metallo protease M10A subfamily","Nuclear hormone receptor subfamily 5 group A member 1
","Cytochrome P450 1A1","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets",Transporters,"Nuclear hormone receptors","Chromatin modifying enzymes","Peptidases and proteinases","G protein-coupled receptors","Kinases (EC 2.7.x.x)","Cyt
ochrome P450","Heat shock proteins","ATP-binding cassette transporter family","DNA topoisomerases","1F. Retinoic acid-related orphans","2.1.1.43 Histone methyltransferases (HMTs)","CA: Cysteine (C) Pe
ptidases","Glycoprotein hormone receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Neuropeptide S receptor","1A. Thyroid hormone receptors","CYP3 family","MA: Metallo (M) Peptidases","5A. Fus
hi tarazu F1-like receptors","CYP1 family","1.14.11.- Histone demethylases","ABCC subfamily","Formylpeptide receptors","ABCB subfamily","C19: Ubiquitin-specific protease","Mitogen-activated protein ki
nases (MAP kinases)","M10: Matrix metallopeptidase","ERK subfamily"}

> <pathway_reactome>
{"Cellular responses to external stimuli","Neuronal System","Gene expression (Transcription)","DNA Repair","Vesicle-mediated transport",Disease,"Immune System","Metabolism of proteins",Metabolism,"Dev
elopmental Biology","Cell Cycle","Signal Transduction","Cellular responses to stress","Transmission across Chemical Synapses","RNA Polymerase II Transcription","DNA Double-Strand Break Repair","Membra
ne Trafficking","Infectious disease","Innate Immune System","Base Excision Repair","Post-translational protein modification","Metabolism of lipids","Nervous system development",Mitotic,"Biological oxi
dations","Cell Cycle Checkpoints","Metabolism of amino acids and derivatives","Signaling by GPCR","Abacavir transport and metabolism","Disorders of transmembrane transporters","Cellular response to hy
poxia","Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway","Homology Directed Repair","trans-Golgi Network Vesicle Budding","Leishmania infection","Toll-l
ike Receptor Cascades","Resolution of Abasic Sites (AP sites)",SUMOylation,"Biosynthesis of specialized proresolving mediators (SPMs)","Uptake and actions of bacterial toxins","Axon guidance","Mitotic
 G2-G2/M phases","Phase I - Functionalization of compounds","G1/S DNA Damage Checkpoints","Branched-chain amino acid catabolism","Fatty acid metabolism","GPCR ligand binding","Abacavir transmembrane t
ransport","ABC transporter disorders","Mitotic G1 phase and G1/S transition","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Activation of NMDA receptors and postsynaptic e
vents","Transcriptional regulation by RUNX3","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Golgi Associated Vesicle Biogenesis","Transcriptional regulation by RUNX1","
Transcriptional Regulation by TP53","Leishmania parasite growth and survival","Toll Like Receptor 5 (TLR5) Cascade","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","SUMO
 E3 ligases SUMOylate target proteins","Biosynthesis of DHA-derived SPMs","Uptake and function of anthrax toxins","EPH-Ephrin signaling","G2/M Transition","Ethanol oxidation","p53-Dependent G1/S DNA d
amage checkpoint","Cytochrome P450 - arranged by substrate type","Transcriptional Regulation by MECP2","Arachidonic acid metabolism","Class A/1 (Rhodopsin-like receptors)","Defective ABCC2 causes DJS"
,"G0 and Early G1","Post NMDA receptor activation events","RUNX3 Regulates Immune Response and Cell Migration","HDR through Homologous Recombination (HRR)","RUNX1 regulates genes involved in megakaryo
cyte differentiation and platelet function","Regulation of TP53 Activity","Anti-inflammatory response favouring Leishmania parasite infection","MyD88 cascade initiated on plasma membrane","PCNA-Depend
ent Long Patch Base Excision Repair","SUMOylation of intracellular receptors","Biosynthesis of maresins","EPH-ephrin mediated repulsion of cells","Centrosome maturation","p53-Dependent G1 DNA Damage R
esponse",Xenobiotics,"Regulation of MECP2 expression and activity","Synthesis of Leukotrienes (LT) and Eoxins (EX)","Peptide ligand-binding receptors","Transcription of E2F targets under negative cont
rol by DREAM complex","SUMOylation of DNA replication proteins","Activation of AMPK downstream of NMDARs","Homologous DNA Pairing and Strand Exchange","Regulation of TP53 Expression and Degradation","
ADORA2B mediated anti-inflammatory cytokines production","MAP kinase activation","Biosynthesis of maresin-like SPMs","Loss of proteins required for interphase microtubule organization from the centros
ome","Stabilization of p53","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Formyl peptide receptors bind formyl peptides and many other ligands","Presynaptic phase of homologous D
NA pairing and strand exchange","Regulation of TP53 Degradation","MAPK targets/ Nuclear events mediated by MAP kinases","Loss of Nlp from mitotic centrosomes","Autodegradation of the E3 ubiquitin liga
se COP1","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{TOP2A,TOP2B}

> <broad_moa>
{"RNA synthesis inhibitor","topoisomerase inhibitor"}

> <synonyms>
{"DAUNORUBICIN HYDROCHLORIDE",Daunoblastin,Ondena,"Antibiotics from Streptomyces coeruleorubidus","DAUNORUBICIN HCL","Rubidomycin hydrochloride","Daunomycin, hydrochloride","Daunomycin, HCl",NSC83142,
Daunorubicin,Hydrochlorid,82151,NSC82151,"NSC 82151
NSC 82151","Daunorubicin hydrochloride"}

> <pdid>
PD003035

> <targets>
{}

> <classes>
{"Topoisomerase II Inhibitors"}

> <pubchem_cids>
{3085106,58899167,5351602,68601330}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 33 35  0  0  1  0            999 V2000
    8.9958    2.6232    0.0000 Cl  0  0
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    3.8976   -0.7553    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    3.8971    3.7500    0.0000 C   0  0  2  0  0  0
    5.1961    3.0001    0.0000 O   0  0
    3.8971    5.2500    0.0000 C   0  0
    5.1961    6.0001    0.0000 C   0  0
    6.4952    5.2501    0.0000 Cl  0  0
    5.1961    7.5001    0.0000 C   0  0
    3.8970    8.2500    0.0000 C   0  0
    2.5980    7.5000    0.0000 C   0  0
    1.2990    8.2500    0.0000 O   0  0
    2.5980    6.0000    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 O   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0031    0.0000 O   0  0
   -3.8976   -0.7554    0.0000 N   0  0
  2  3  1  0
  3  4  1  0
  5  3  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 11  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21  8  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 24  6  1  0
 24 25  1  6
 24 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  3
 29  5  1  0
 29 30  1  0
 28 31  1  0
 31 32  2  0
 31 33  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25039

> <plate>
PLATE 020

> <well>
H2

> <supplier_cmpd_name>
Demeclocycline hydrochloride

> <ctcr_id>
5384

> <supplier_cmpd_id>
T1400

> <smiles>
Cl.CN(C)[C@H]1C2CC3[C@H](O)c4c(Cl)ccc(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"DEMECLOCYCLINE HYDROCHLORIDE",64-73-3,64733,"Demeclocycline HCL",Clortetrin,"7-Chloro-6-demethyltetracycline hydrochloride","7Chloro6demethyltetracycline hydrochloride","Demethylchlortetracycline hy
drochloride",Ledermycin,"Demeclocycline (hydrochloride)",6-Demethyl-7-chlor,6Demethyl7chlor,T1400,1500226,Prestw-753,"Demeclocycline hydrochloride"}

> <pdid>
PD009886

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{54686764}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 22 25  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
    1.2211    6.8711    0.0000 C   0  0
   -0.2851    7.4666    0.0000 C   0  0
    0.7318    8.5693    0.0000 O   0  0
   -1.7759    7.6329    0.0000 C   0  0
   -2.3947    6.2665    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15  9  1  0
 15 16  1  0
 16  6  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19  5  2  0
 19 20  1  0
 20 21  2  0
 21  3  1  0
 21 22  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25040

> <plate>
PLATE 020

> <well>
H3

> <supplier_cmpd_name>
2-Methoxyestradiol

> <ctcr_id>
5779

> <supplier_cmpd_id>
T2220

> <smiles>
COc1cc2C3CCC4(C)C(O)CCC4C3CCc2cc1O

> <pd_targets>
{TUBB2B,LMNA,SHBG,KMT2A,MEN1,GMNN,TUBA1A,GAA,MAPT,AMPC,NFO,PMP22,BLM,CYP1B1,CYP1A1,MTOR,LEF,CYP3A4,CYP1A2}

> <pathway_gtopdb>
{"Structural protein","Other nuclear protein","Secreted protein","Epigenetic regulator","Unclassified protein",Enzyme,"Other cytosolic protein",Reader,Hydrolase,"Cytochrome P450",Kinase,Bromodomain,"C
ytochrome P450 family 1","Protein Kinase","Cytochrome P450 family 1B","Cytochrome P450 family 1A","Atypical protein kinase group","Cytochrome P450 1B1","Cytochrome P450 1A1","Atypical protein kinase P
IKK family","Atypical protein kinase FRAP subfamily",Protease,"Metallo protease","Cytochrome P450 family 3","Metallo protease MAE clan","Cytochrome P450 family 3A","Metallo protease M34 family","Cytoc
hrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"3.2.1.- Glycosidases","Cytochrome P450","Kinases (EC 2.7.x.x)","CYP1 family",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily","CYP3 family"}

> <pathway_reactome>
{"Cell Cycle",Disease,"Neuronal System","Developmental Biology","DNA Repair",Metabolism,"Gene expression (Transcription)",Mitotic,"Diseases of metabolism","Transmission across Chemical Synapses","Nerv
ous system development","DNA Double-Strand Break Repair","Biological oxidations","RNA Polymerase II Transcription","M Phase","Mitotic G1 phase and G1/S transition","Diseases of carbohydrate metabolism
","Neurotransmitter receptors and postsynaptic signal transmission","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Homology Directed Repair","Phase I - Functionalization of compound
s","Generic Transcription Pathway","Mitotic Metaphase and Anaphase","G1/S Transition","Glycogen storage diseases","Activation of NMDA receptors and postsynaptic events","HDR through Homologous Recombi
nation (HRR) or Single Strand Annealing (SSA)","Cytochrome P450 - arranged by substrate type","Transcriptional Regulation by TP53","Mitotic Anaphase","Activation of the pre-replicative complex","Glyco
gen storage disease type II (GAA)","Post NMDA receptor activation events","HDR through Homologous Recombination (HRR)","Endogenous sterols",Xenobiotics,"Regulation of TP53 Activity","Nuclear Envelope 
(NE) Reassembly","Activation of AMPK downstream of NMDARs","Homologous DNA Pairing and Strand Exchange","Regulation of TP53 Expression and Degradation","Sealing of the nuclear envelope (NE) by ESCRT-I
II","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange","Regulation of TP53 Degradation","Infectious disease","Metabolism of lipids","Up
take and actions of bacterial toxins","Biosynthesis of specialized proresolving mediators (SPMs)","Uptake and function of anthrax toxins","Biosynthesis of DHA-derived SPMs","Biosynthesis of maresins",
"Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
{COMT,CYP19A1,CYP1A1,CYP1B1,HIF1A,TUBB}

> <broad_moa>
{"hypoxia inducible factor inhibitor"}

> <synonyms>
{2-ME2;NSC-659853,2ME2;NSC659853,2-Methoxy-.beta.-estradiol,2Methoxy.beta.estradiol,NSC659853,2-methoxy-17-estradiol,2methoxy17estradiol,Neuro_000385,Neuro000385,Neuro-000385,"Neuro 000385",CHEMBL2357
6,"2-Methoxyestradiol-(13C,d3)","2Methoxyestradiol(13C,d3)",SCHEMBL13123068,CHEBI:110165,HMS3268G22,1217470-09-1,1217470091,AKOS015967320,FT-0612836,FT0612836,2-Methoxyestra-1(10),2Methoxyestra1(10),2
,4-triene-3,4triene3,17-d,17d,T2220,S1233,2-Methoxyestradiol,"2-Methoxyestradiol (2-MeOE2)"}

> <pdid>
PD008759

> <targets>
{HIF}

> <classes>
{Angiogenesis}

> <pubchem_cids>
{1573}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 11 12  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  2  1  0
 11  7  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25041

> <plate>
PLATE 020

> <well>
H4

> <supplier_cmpd_name>
3-Methyladenine

> <ctcr_id>
1181

> <supplier_cmpd_id>
T1879

> <smiles>
Cn1cnc(N)c2ncnc12

> <pd_targets>
{ADORA2A,ADORA1,ADORA2B}

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

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

> <pathway_reactome>
{Disease,"Signal Transduction","Infectious disease","Signaling by GPCR","Leishmania infection","GPCR ligand binding","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","A
nti-inflammatory response favouring Leishmania parasite infection","Nucleotide-like (purinergic) receptors","ADORA2B mediated anti-inflammatory cytokines production","Adenosine P1 receptors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{3Methyladenine,3-MA,3MA,S2767,T1879,SY-3MA,3-Methyladenine}

> <pdid>
PD006476

> <targets>
{PI3K,autophagy,Autophagy,"Endogenous Metabolite",Mitophagy}

> <classes>
{PI3K/Akt/mTOR,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{1673}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 36 37  0  0  1  0            999 V2000
    8.8990   -3.2240    0.0000 Cl  0  0
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    2.6030   -2.9977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -3.8813   -1.4408    0.0000 C   0  0  1  0  0  0
   -5.0460   -2.3579    0.0000 C   0  0  1  0  0  0
   -6.2823   -1.5085    0.0000 C   0  0  1  0  0  0
   -5.8565   -0.0702    0.0000 C   0  0  2  0  0  0
   -4.3570   -0.0307    0.0000 O   0  0
   -6.7712    1.1165    0.0000 C   0  0
   -8.2580    0.9183    0.0000 O   0  0
   -7.6935   -2.0117    0.0000 N   0  0
   -7.9647   -3.4878    0.0000 C   0  0
   -6.8223   -4.4598    0.0000 O   0  0
   -9.3784   -3.9919    0.0000 C   0  0  2  0  0  0
   -9.6495   -5.4680    0.0000 C   0  0
  -11.0632   -5.9721    0.0000 C   0  0
  -11.3364   -7.4471    0.0000 C   0  0
  -12.7503   -7.9480    0.0000 C   0  0
  -13.8910   -6.9740    0.0000 C   0  0
  -13.6179   -5.4991    0.0000 C   0  0
  -12.2040   -4.9982    0.0000 C   0  0
  -15.3067   -7.4723    0.0000 O   0  0
  -16.4461   -6.4967    0.0000 C   0  0
  -10.5208   -3.0199    0.0000 N   0  0
   -4.9973   -3.8571    0.0000 O   0  0
    6.3990   -3.2240    0.0000 Cl  0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  1  0
 14 13  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
 17 19  1  1
 19 20  1  0
 16 21  1  6
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 29 32  1  0
 32 33  1  0
 24 34  1  6
 15 35  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25042

> <plate>
PLATE 020

> <well>
H5

> <supplier_cmpd_name>
Puromycin dihydrochloride

> <ctcr_id>
11210

> <supplier_cmpd_id>
T2219

> <smiles>
Cl.CN(C)c1ncnc2c1ncn2[C@H]1[C@@H]([C@@H]([C@H](O1)CO)NC(=O)[C@H](Cc1ccc(cc1)OC)N)O.Cl

> <pd_targets>
{NPEPPS,ANPEP,RORC,TP53,HTT,CYP3A4}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Unclassified protein",Protease,"Nuclear receptor","Cytochrome P450","Metallo protease","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","Metallo protea
se MAE clan","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","Metallo protease M1 family","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,Receptors,"Peptidases and proteinases","Nuclear hormone receptors","Cytochrome P450","MA: Metallo (M) Peptidases","1F. Retinoic acid-related orphans","CYP3 family","M1: Aminopeptidase N"}

> <pathway_reactome>
{"Immune System","Gene expression (Transcription)","Cell Cycle",Metabolism,"Adaptive Immune System","Innate Immune System","RNA Polymerase II Transcription","Cell Cycle Checkpoints","Metabolism of lip
ids","Class I MHC mediated antigen processing & presentation","Neutrophil degranulation","Generic Transcription Pathway","G1/S DNA Damage Checkpoints","Biosynthesis of specialized proresolving mediato
rs (SPMs)","Antigen processing: Ubiquitination & Proteasome degradation","Transcriptional regulation by RUNX3","p53-Dependent G1/S DNA damage checkpoint","Transcriptional Regulation by MECP2","Biosynt
hesis of DHA-derived SPMs","RUNX3 Regulates Immune Response and Cell Migration","p53-Dependent G1 DNA Damage Response","Regulation of MECP2 expression and activity","Biosynthesis of maresins","Stabili
zation of p53","Biosynthesis of maresin-like SPMs","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
{NHP2L1,RPL10L,RPL11,RPL13A,RPL15,RPL19,RPL23,RPL23A,RPL26L1,RPL3,RPL37,RPL8,RSL24D1}

> <broad_moa>
{"protein synthesis inhibitor"}

> <synonyms>
{Q27286544,"Puromycin dihydrochloride",58-58-2,"Puromycin hydrochloride","Puromycin (Dihydrochloride)",UNII-PGN54228S5,"Puromycin 2HCl",PGN54228S5,MFCD00012691,"CL 16,536","P 638 dihydrochloride","Sty
lomycin dihydrochloride","3123L, dihydrochloride","Puromycin HCl","CL 13,900 dihydrochloride","Stylomycin hydrochloride","X 185",NCGC00094893-01,"NSC 3055","EINECS 200-387-8","CL16,536",AI3-26818,"pur
omycine dihydrochloride",CAS-58-58-2,SCHEMBL4317,DSSTox_CID_25861,DSSTox_RID_81181,DSSTox_GSID_45861,"Puromycin dihydrochloride from Streptomyces alboniger",C22H29N7O5.2HCl,CHEMBL2104870,DTXSID7045861
,HY-B1743A,Tox21_111352,AKOS024457973,CS-6857,FS-5016,"Puromycin dihydrochloride (animal free)",P-540,X3352,"Puromycin dihydrochloride.Cell cultured tested","Puromycin dihydrochloride from Streptomyce
s alboniger, >=98 (HPLC), powder",T2219}

> <pdid>
PD004400

> <targets>
{DNA synthesis,60S ribosome,Antibiotic,Bacterial}

> <classes>
{DNA Damage/DNA Repair,Microbiology&Virology,Anti-infection}

> <pubchem_cids>
{443311}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 36 35  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   20.7998    0.0000    0.0000 C   0  0
   22.0998    0.7500    0.0000 C   0  0
   23.3998    0.0000    0.0000 O   0  0
   24.6998    0.7500    0.0000 C   0  0
   24.6998    2.2500    0.0000 O   0  0
   25.9998    0.0000    0.0000 C   0  0
   27.2998    0.7500    0.0000 C   0  0
   28.5998    0.0000    0.0000 C   0  0
   29.8998    0.7500    0.0000 C   0  0
   31.1998    0.0000    0.0000 C   0  0
   32.4998    0.7500    0.0000 C   0  0
   33.7997    0.0000    0.0000 C   0  0
   35.0997    0.7500    0.0000 C   0  0
   36.3997    0.0000    0.0000 C   0  0
   37.6997    0.7500    0.0000 C   0  0
   38.9997    0.0000    0.0000 C   0  0
   40.2997    0.7500    0.0000 C   0  0
   41.5997    0.0000    0.0000 C   0  0
   42.8997    0.7500    0.0000 C   0  0
   44.1989    0.0004    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25043

> <plate>
PLATE 020

> <well>
H6

> <supplier_cmpd_name>
Lanolin

> <ctcr_id>
13876

> <supplier_cmpd_id>
T3238

> <smiles>
CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Stearyl palmitate","Octadecyl hexadecanoate","Octadecyl palmitate",2598-99-4,2598994,LANOLIN,"Hexadecanoic acid, octadecyl ester","Palmitic acid stearyl ester","octadecanyl hexadecanoate",8006-54-0,
8006540,UNII-214W90O2XZ,UNII214W90O2XZ,"Palmitic acid, octadecyl ester",100231-,100231,T3238,Lanolin}

> <pdid>
PD000119

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{75778}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 10 10  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8983    0.7459    0.0000 C   0  0
   -2.6030    2.9977    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  1
  8  9  2  0
  8 10  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25044

> <plate>
PLATE 020

> <well>
H7

> <supplier_cmpd_name>
(R)-(+)-Limonene

> <ctcr_id>
13339

> <supplier_cmpd_id>
T3241

> <smiles>
CC1=CC[C@@H](CC1)C(=C)C

> <pd_targets>
{LMNA}

> <pathway_gtopdb>
{"Other nuclear protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{R)-(+)-LIMONEN,R)(+)LIMONEN,D-Limonene,DLimonene,(+)-Limonene,(+)Limonene,5989-27-5,5989275,(R)-(+)-Limonene,(R)(+)Limonene,(+)-(4R)-Limonene,(+)(4R)Limonene,(+)-carvene,(+)carvene,(D)-Limonene,(D)Li
monene,(4R)-Limonene,(4R)Limonene,D-(+)-Limonene,D(+)Limonene,D-Limonen,DLimonen,(R)-Limonene,(R)Limonene,"(R)-p-Mentha-1,8-diene","(R)pMentha1,8diene",Citrene,"(+)-p-Mentha-1,8-diene","(+)pMentha1,8d
iene",(R)-4-Isopropenyl-1-methyl-1-cyclo,(R)4Isopropenyl1methyl1cyclo}

> <pdid>
PD001977

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{440917}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 18 20  0  0  1  0            999 V2000
    2.8570   -6.8080    0.0000 C   0  0
    4.2107   -6.1619    0.0000 C   0  0  1  0  0  0
    4.0146   -4.6747    0.0000 N   0  0
    2.5536   -4.4230    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 S   0  0
    1.8242   -5.7201    0.0000 S   0  0
    5.5290   -6.8737    0.0000 C   0  0
    6.8067   -6.0878    0.0000 O   0  0
    5.5713   -8.3731    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  7  1  0
 13 14  1  0
 14  5  1  0
  4 15  1  0
 15  1  1  0
  2 16  1  1
 16 17  2  0
 16 18  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25045

> <plate>
PLATE 020

> <well>
H8

> <supplier_cmpd_name>
D-Luciferin

> <ctcr_id>
13877

> <supplier_cmpd_id>
T3313

> <smiles>
C1[C@@H](N=C(c2nc3ccc(O)cc3s2)S1)C(=O)O

> <pd_targets>
{GPR35}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Carboxylic acid receptor","Kynurenic acid receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Orphan and other 7TM receptors","Class A Orphans"}

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

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{LUCIFERI,D-Luciferin,DLuciferin,2591-17-5,2591175,"Firefly luciferin",Luciferin,"(S)-2-(6-Hydroxybenzo(d)thiazol-2-yl)-4,5-dihydrothiazole-4-carboxylic acid","(S)2(6Hydroxybenzo(d)thiazol2yl)4,5dihyd
rothiazole4carboxylic acid","Photinus luciferin",D(-)-LUCIFERIN,D()LUCIFERIN,UNII-5TBB02N29K,UNII5TBB02N29K,(S)-4,(S)4,5-Dihydro-2-(6-hydroxybenzothiazol-2-yl)thiazole-4-car,5Dihydro2(6hydroxybenzothi
azol2yl)thiazole4car,T3313}

> <pdid>
PD016360

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{92934}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 44 47  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -5.2003   -1.4932    0.0000 C   0  0  2  0  0  0
   -6.4994   -0.7433    0.0000 C   0  0  2  0  0  0
   -7.7985   -1.4932    0.0000 C   0  0  1  0  0  0
   -7.7985   -2.9932    0.0000 C   0  0  2  0  0  0
   -6.4995   -3.7433    0.0000 C   0  0  1  0  0  0
   -5.2004   -2.9933    0.0000 O   0  0
   -6.5026   -5.2441    0.0000 O   0  0
   -7.8034   -5.9926    0.0000 C   0  0
   -7.8065   -7.4935    0.0000 C   0  0
   -9.1074   -8.2420    0.0000 C   0  0
   -9.1127   -9.7420    0.0000 C   0  0
  -10.4143  -10.4875    0.0000 C   0  0
  -11.7107   -9.7330    0.0000 C   0  0
  -11.7055   -8.2330    0.0000 C   0  0
  -10.4039   -7.4875    0.0000 C   0  0
  -13.0124  -10.4785    0.0000 O   0  0
  -10.4195  -11.9875    0.0000 O   0  0
   -9.0975   -3.7432    0.0000 O   0  0
   -9.0975   -0.7432    0.0000 O   0  0
   -6.4963    0.7576    0.0000 O   0  0
   -5.1955    1.5061    0.0000 C   0  0
   -3.8978    0.7539    0.0000 O   0  0
   -5.1925    3.0070    0.0000 C   0  0
   -3.8917    3.7555    0.0000 C   0  0
   -3.8886    5.2564    0.0000 C   0  0
   -2.5896    6.0065    0.0000 C   0  0
   -2.5896    7.5065    0.0000 C   0  0
   -3.8886    8.2565    0.0000 C   0  0
   -5.1877    7.5065    0.0000 C   0  0
   -5.1877    6.0065    0.0000 C   0  0
   -3.8886    9.7565    0.0000 O   0  0
   -1.2905    8.2565    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  1
  8  9  1  0
 10  9  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 14 16  1  1
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 22 25  1  0
 21 26  1  0
 13 27  1  6
 12 28  1  1
 11 29  1  6
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 34  1  0
 37 40  1  0
 36 41  1  0
  5 42  1  6
  4 43  1  6
  3 44  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25046

> <plate>
PLATE 020

> <well>
H9

> <supplier_cmpd_name>
Forsythoside A

> <ctcr_id>
13211

> <supplier_cmpd_id>
T3670

> <smiles>
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OCCc1cc(c(cc1)O)O)O)O)OC(=O)/C=C/c1cc(c(cc1)O)O)O)O)O

> <pd_targets>
{PRKCA}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","AGC protein kinase group","AGC protein kinase PKC family","AGC protein kinase PKC alpha subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","AGC: Containing PKA",PKG,"PKC families","Protein kinase C (PKC) family","Delta subfamily"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR downstream signalling","G alpha (i) signalling events","Visual phototransduction","The phototransduction cascade",Inactivation,"recovery and regulation
 of the phototransduction cascade"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Forsythiaside,"Forsythoside A",79916-77-1,79916771,UNII-OUH5BQ893P,UNIIOUH5BQ893P,"Forsythiaside A",CHEMBL504363,OUH5BQ893P,CHEBI:5160,MEGxp0_001187,MEGxp0001187,MEGxp0-001187,"MEGxp0 001187",Forsyth
oside-A,ForsythosideA,AC1NQZ1W,SureCN3318896,SCHEMBL3318896,ACon1_001402,ACon1001402,ACon1-001402,"ACon1 001402",EBD9590,HY-N0028,HYN0028,ZINC8234345,BDBM50269517,MFCD0846,T3670}

> <pdid>
PD056702

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5281773}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 32 35  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -5.3228   -1.2136    0.0000 O   0  0
   -6.2045    0.0000    0.0000 C   0  0  1  0  0  0
   -5.3229    1.2135    0.0000 C   0  0
   -7.7028    0.0000    0.0000 C   0  0
   -8.4524    1.2992    0.0000 C   0  0
   -9.2028    0.0007    0.0000 C   0  0
   -8.4540   -1.2993    0.0000 O   0  0
   -9.9548   -1.2993    0.0000 C   0  0  1  0  0  0
  -10.7023    0.0012    0.0000 O   0  0
  -12.2023    0.0043    0.0000 C   0  0  1  0  0  0
  -12.9549   -1.2932    0.0000 C   0  0  2  0  0  0
  -12.2075   -2.5938    0.0000 C   0  0  1  0  0  0
  -10.7076   -2.5968    0.0000 C   0  0  1  0  0  0
   -9.9602   -3.8974    0.0000 O   0  0
  -12.9602   -3.8913    0.0000 O   0  0
  -14.4549   -1.2902    0.0000 O   0  0
  -12.9474    1.3071    0.0000 C   0  0
  -12.1929    2.6035    0.0000 O   0  0
   -2.6012    3.0008    0.0000 O   0  0
   -3.9013    3.7490    0.0000 C   0  0
    2.5981   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11  1  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14  7  1  0
 13 15  1  6
 15 16  1  0
 15 17  1  0
 15 18  1  0
 19 18  1  6
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 24 25  1  6
 23 26  1  1
 22 27  1  6
 21 28  1  1
 28 29  1  0
  6 30  1  0
 30 31  1  0
  1 32  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25047

> <plate>
PLATE 020

> <well>
H10

> <supplier_cmpd_name>
5-O-Methylvisammioside

> <ctcr_id>
13385

> <supplier_cmpd_id>
T3413

> <smiles>
c1(cc(=O)c2c(c3c(cc2o1)O[C@@H](C3)C(C)(C)O[C@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)OC)C

> <pd_targets>
{RECQL,HPGD,ALDH1A1,KDM4E}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Oxidoreductase,Eraser,"Lysine demethylase","Jumonji domain-containing"}

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

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Biological oxidations","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Biosynthesis of DHA-derived SPMs","Et
hanol oxidation","Biosynthesis of D-series resolvins"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{OMETHYLVISAMMIOSID,AKOS015902525,T3413,5-O-Methylvisammioside}

> <pdid>
PD056620

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{53393749}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 48 51  0  0  1  0            999 V2000
    5.1906   -3.0101    0.0000 C   0  0
    6.4880   -3.7646    0.0000 C   0  0  2  0  0  0
    6.4797   -5.2654    0.0000 C   0  0
    5.1762   -6.0094    0.0000 O   0  0
    5.1679   -7.5102    0.0000 C   0  0  2  0  0  0
    6.4613   -8.2701    0.0000 C   0  0  1  0  0  0
    6.4499   -9.7700    0.0000 C   0  0  2  0  0  0
    5.1452  -10.5102    0.0000 C   0  0  1  0  0  0
    3.8519   -9.7503    0.0000 C   0  0  2  0  0  0
    3.8632   -8.2504    0.0000 O   0  0
    2.5480  -10.4935    0.0000 C   0  0
    2.5387  -11.9935    0.0000 O   0  0
    5.1338  -12.0101    0.0000 O   0  0
    7.7432  -10.5299    0.0000 O   0  0
    7.7659   -7.5300    0.0000 O   0  0
    7.7914   -3.0206    0.0000 C   0  0  1  0  0  0
    9.0888   -3.7751    0.0000 C   0  0
   10.3914   -3.0296    0.0000 C   0  0
   11.6891   -3.7818    0.0000 C   0  0
   12.9895   -3.0341    0.0000 C   0  0
   12.9921   -1.5341    0.0000 C   0  0
   11.6944   -0.7818    0.0000 C   0  0
   10.3941   -1.5295    0.0000 C   0  0
   14.2925   -0.7864    0.0000 O   0  0
   14.2864   -3.7895    0.0000 O   0  0
   14.2816   -5.2895    0.0000 C   0  0
    7.7997   -1.5198    0.0000 C   0  0
    9.1031   -0.7757    0.0000 O   0  0
    9.1114    0.7251    0.0000 C   0  0  2  0  0  0
   10.4131    1.4706    0.0000 C   0  0  1  0  0  0
   10.4183    2.9706    0.0000 C   0  0  2  0  0  0
    9.1219    3.7252    0.0000 C   0  0  1  0  0  0
    7.8202    2.9797    0.0000 C   0  0  2  0  0  0
    7.8150    1.4797    0.0000 O   0  0
    6.5247    3.7373    0.0000 C   0  0
    6.5321    5.2373    0.0000 O   0  0
    9.1271    5.2251    0.0000 O   0  0
   11.7200    3.7161    0.0000 O   0  0
   11.7095    0.7161    0.0000 O   0  0
    3.8880   -3.7555    0.0000 C   0  0
    3.8792   -5.2556    0.0000 C   0  0
    2.5758   -5.9980    0.0000 C   0  0
    1.2811   -5.2404    0.0000 C   0  0
    1.2899   -3.7404    0.0000 C   0  0
    2.5933   -2.9980    0.0000 C   0  0
   -0.0039   -2.9798    0.0000 O   0  0
    0.0069   -1.4798    0.0000 C   0  0
   -0.0223   -5.9828    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  1
 11 12  1  0
  8 13  1  6
  7 14  1  1
  6 15  1  6
  2 16  1  0
 16 17  1  6
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
 20 25  1  0
 25 26  1  0
 16 27  1  0
 27 28  1  0
 29 28  1  1
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 29  1  0
 33 35  1  6
 35 36  1  0
 32 37  1  1
 31 38  1  6
 30 39  1  1
  1 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 40  1  0
 44 46  1  0
 46 47  1  0
 43 48  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25048

> <plate>
PLATE 020

> <well>
H11

> <supplier_cmpd_name>
Secoisolariciresinol diglucoside

> <ctcr_id>
12819

> <supplier_cmpd_id>
T3415

> <smiles>
C([C@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](Cc1cc(c(cc1)O)OC)CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)c1ccc(c(c1)OC)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{antioxidant}

> <synonyms>
{4824482,148244-82-0,148244820,ZINC584567126,N2557,T3415,"Secoisolariciresinol diglucoside"}

> <pdid>
PD056624

> <targets>
{ROS}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{122173262}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  4  1  0
  7 10  1  0
  5 11  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25049

> <plate>
PLATE 021

> <well>
A2

> <supplier_cmpd_name>
Resacetophenone

> <ctcr_id>
13878

> <supplier_cmpd_id>
T3751

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

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{89-84-9,89849,"2',4'-DIHYDROXYACETOPHENONE","2',4'DIHYDROXYACETOPHENONE","2,4-Dihydroxyacetophenone","2,4Dihydroxyacetophenone",Resacetophenone,"1-(2,4-Dihydroxyphenyl)ethanone","1(2,4Dihydroxyphenyl
)ethanone",4-Acetylresorcinol,4Acetylresorcinol,"Ethanone, 1-(2,4-dihydroxyphenyl)-","Ethanone, 1(2,4dihydroxyphenyl)",Resoacetophenone,"1-Acetyl-2,4-dihydroxybenzene","1Acetyl2,4dihydroxybenzene",Res
orcinol,4-ace,4ace,T3751}

> <pdid>
PD065277

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{6990}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 24 26  0  0  1  0            999 V2000
    7.7875   -7.5110    0.0000 C   0  0
    6.4885   -8.2610    0.0000 C   0  0
    5.1895   -7.5109    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    6.4885   -5.2610    0.0000 C   0  0
    7.7876   -6.0110    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0  1  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 O   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.4133    1.7530    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2948   -3.7516    0.0000 C   0  0
    5.1937   -3.0093    0.0000 C   0  0
    6.4854   -9.7618    0.0000 O   0  0
    5.1852  -10.5099    0.0000 C   0  0
    9.0866   -8.2610    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 13  2  0
 17 18  1  0
 18 19  2  0
 19 11  1  0
  9 20  1  6
  8 21  1  1
  2 22  1  0
 22 23  1  0
  1 24  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25050

> <plate>
PLATE 021

> <well>
A3

> <supplier_cmpd_name>
Anwuligan

> <ctcr_id>
13144

> <supplier_cmpd_id>
T3866

> <smiles>
c1(c(cc(cc1)C[C@@H]([C@@H](Cc1cc2OCOc2cc1)C)C)OC)O

> <pd_targets>
{ATM,MAPT,GAA}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein",Kinase,Hydrolase,"Protein Kinase","Atypical protein kinase group","Atypical protein kinase PIKK family"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","3.2.1.- Glycosidases",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Other PIKK family kinases"}

> <pathway_reactome>
{"Cell Cycle","Neuronal System",Disease,"Cell Cycle Checkpoints","Transmission across Chemical Synapses","Diseases of metabolism","G1/S DNA Damage Checkpoints","Neurotransmitter receptors and postsyna
ptic signal transmission","Diseases of carbohydrate metabolism","p53-Dependent G1/S DNA damage checkpoint","Activation of NMDA receptors and postsynaptic events","Glycogen storage diseases","p53-Depen
dent G1 DNA Damage Response","Post NMDA receptor activation events","Glycogen storage disease type II (GAA)","Stabilization of p53","Activation of AMPK downstream of NMDARs","Autodegradation of the E3
 ubiquitin ligase COP1"}

> <broad_targets>
{}

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

> <synonyms>
{Macelignan,ANWULIGAN,107534-93-0,107534930,Anwulignan,(+)-Anwulignan,(+)Anwulignan,"austrobailignan 6",UNII-8PP3614Z43,UNII8PP3614Z43,Calophyn,MLS000728494,"4-((2S,3R)-4-(1,3-benzodioxol-5-yl)-2,3-di
methylbutyl)-2-methoxyphenol","4((2S,3R)4(1,3benzodioxol5yl)2,3dimethylbutyl)2methoxyphenol",Phenol,4-((2S,4((2S,3R)-4-(1,3R)4(1,3-benzodioxol-5-yl)-2,3benzodioxol5yl)2,3-dimeth,3dimeth,T3866,Anwuliga
n}

> <pdid>
PD012053

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{10404245}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 38 40  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6044    2.9977    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 C   0  0  2  0  0  0
   -3.8939    0.7546    0.0000 O   0  0
   -5.1904    1.5090    0.0000 C   0  0  1  0  0  0
   -6.4920    0.7635    0.0000 C   0  0  2  0  0  0
   -6.4971   -0.7365    0.0000 C   0  0  1  0  0  0
   -5.2007   -1.4909    0.0000 C   0  0  1  0  0  0
   -5.2059   -2.9909    0.0000 O   0  0
   -7.7988   -1.4820    0.0000 O   0  0
   -7.7884    1.5180    0.0000 O   0  0
   -5.1821    3.0099    0.0000 C   0  0
   -3.8794    3.7535    0.0000 O   0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3039    3.7494    0.0000 C   0  0
    2.1690    3.2479    0.0000 O   0  0
    1.3070    5.2502    0.0000 O   0  0
    2.6078    5.9988    0.0000 C   0  0
    2.6109    7.4996    0.0000 C   0  0
    3.9117    8.2482    0.0000 C   0  0
    3.9170    9.7482    0.0000 C   0  0
    5.2186   10.4937    0.0000 C   0  0
    6.5150    9.7392    0.0000 C   0  0
    6.5098    8.2392    0.0000 C   0  0
    5.2082    7.4937    0.0000 C   0  0
    7.8166   10.4847    0.0000 O   0  0
    5.2238   11.9937    0.0000 O   0  0
    2.6003    1.4978    0.0000 C   0  0
    2.6021    2.4978    0.0000 O   0  0
    3.8990    0.7455    0.0000 O   0  0
    5.1996    1.4928    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  1  1  0
  7  9  1  1
 10  9  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 15 16  1  6
 14 17  1  1
 13 18  1  6
 12 19  1  1
 19 20  1  0
  3 21  1  6
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 30 33  1  0
 29 34  1  0
  2 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25051

> <plate>
PLATE 021

> <well>
A4

> <supplier_cmpd_name>
Oleuropein

> <ctcr_id>
13615

> <supplier_cmpd_id>
T6917

> <smiles>
C1=C([C@H](/C(=C\C)/[C@@H](O1)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)CC(=O)OCCc1cc(c(cc1)O)O)C(=O)OC

> <pd_targets>
{REP}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{"Other protein targets","Anti-infective targets","Viral protein targets","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{Disease,"Infectious disease","SARS-CoV Infections","SARS-CoV-2 Infection","SARS-CoV-2 Genome Replication and Transcription","Replication of the SARS-CoV-2 genome"}

> <broad_targets>
{GPER1}

> <broad_moa>
{"estrogen receptor agonist"}

> <synonyms>
{Oleuropein,32619-42-4,32619424,UNII-2O4553545L,UNII2O4553545L,Oleoeuropein,2O4553545L,C25H32O13,"EINECS 251-129-6","EINECS 2511296",Oleuroperin,PubChem13040,"Oleuropein, >=98.0","Oleuropein, analytic
al standard",CHEBI:7747,MEGxp0_000369,MEGxp0000369,MEGxp0-000369,"MEGxp0 000369",SCHEMBL4306969,CHEMBL1911053,">=80 (",T6917}

> <pdid>
PD021523

> <targets>
{Aromatase,ROS,Apoptosis,PPAR}

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

> <pubchem_cids>
{5281544}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 37 41  0  0  1  0            999 V2000
   -0.7989  -10.4446    0.0000 O   0  0
    0.6283   -9.9829    0.0000 C   0  0
    1.8407  -10.8662    0.0000 O   0  0
    0.6303   -8.4829    0.0000 C   0  0  2  0  0  0
   -0.7889   -8.0383    0.0000 C   0  0  1  0  0  0
   -1.6789   -9.2299    0.0000 C   0  0  1  0  0  0
   -3.1789   -9.2189    0.0000 C   0  0
   -1.2479   -6.6094    0.0000 C   0  0
   -0.2405   -5.4968    0.0000 C   0  0  2  0  0  0
   -0.6995   -4.0679    0.0000 C   0  0  1  0  0  0
   -2.1657   -3.7515    0.0000 C   0  0
    0.3061   -2.9572    0.0000 C   0  0  1  0  0  0
    1.7979   -3.1140    0.0000 C   0  0
    2.4080   -1.7436    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    3.8971    3.7500    0.0000 O   0  0
    1.2990    3.7500    0.0000 C   0  0  2  0  0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0  2  0  0  0
   -1.2991    5.2500    0.0000 C   0  0  2  0  0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2146   -2.3802    0.0000 C   0  0
   -1.2991    2.2500    0.0000 C   0  0
   -2.5981    6.0000    0.0000 O   0  0
   -0.0001    7.5000    0.0000 O   0  0
    2.6686   -0.1382    0.0000 O   0  0
    0.7668   -4.3843    0.0000 O   0  0
    1.2257   -5.8132    0.0000 O   0  0
    1.8398   -7.5957    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  6
  5  8  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 25 26  1  0
 26 16  1  0
 26 27  1  6
 27 28  1  0
 28 29  1  0
 29 12  1  0
 29 15  1  0
 29 30  1  6
 25 31  1  6
 23 32  1  6
 22 33  1  6
 15 34  1  1
 10 35  1  6
  9 36  1  6
  4 37  1  6
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25052

> <plate>
PLATE 021

> <well>
A5

> <supplier_cmpd_name>
Cyasterone

> <ctcr_id>
11541

> <supplier_cmpd_id>
T3870

> <smiles>
O1C(=O)[C@H]([C@@H]([C@H]1C)C[C@H]([C@@](C)([C@H]1CC[C@]2(C3=CC(=O)[C@@H]4C[C@H]([C@H](C[C@@]4([C@H]3CC[C@]12C)C)O)O)O)O)O)C

> <pd_targets>
{ECR}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group H","Nuclear hormone receptor subfamily 1 group H member 1"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Cyasterone,Cyasteron,CHEBI:29012,"cyasterone group",AI3-44890,AI344890,SCHEMBL990321,CHEMBL494249,"Cyasterone, >=98 (HPLC)",DTXSID60937843,HY-N0211,HYN0211,ZINC8214375,BDBM50414645,LMST01040153,s9414
,AKOS015896829,CCG-269858,CCG269858,CS-0008256,CS0008256,N2179,C08816,Q27104031,T3870}

> <pdid>
PD065182

> <targets>
{EGFR}

> <classes>
{Angiogenesis,"JAK/STAT signaling","Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{119444}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 13 12  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   11.6999    2.2500    0.0000 O   0  0
   12.9992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25053

> <plate>
PLATE 021

> <well>
A6

> <supplier_cmpd_name>
Sebacic acid

> <ctcr_id>
2641

> <supplier_cmpd_id>
T3732

> <smiles>
OC(=O)CCCCCCCC(O)=O

> <pd_targets>
{SLC22A6,FFP,NFKB1,TSHR,LMNA,PMP22,TRXB,AKR1D1,SRD5A2,TYR,POLA,LEF}

> <pathway_gtopdb>
{Transporter,"Electrochemical transporter","SLC superfamily of solute carriers","SLC22 family of organic cation and anion transporters",Enzyme,"Other cytosolic protein","Membrane receptor","Other nucl
ear protein","Unclassified protein",Transferase,"Family A G protein-coupled receptor",Oxidoreductase,"Peptide receptor (family A GPCR)","Glycohormone receptor",Protease,"Metallo protease","Metallo pro
tease MAE clan","Metallo protease M34 family"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC22 family of organic cation and anion transporters","Organic anion transporters (OATs)",Receptors,Enzymes,"G protein-coupled receptors","1.-.-.- 
Oxidoreductases","Glycoprotein hormone receptors"}

> <pathway_reactome>
{"Transport of small molecules","SLC-mediated transmembrane transport","Transport of bile salts and organic acids","metal ions and amine compounds","Organic cation/anion/zwitterion transport","Organic
 anion transport","Immune System",Disease,"Cell Cycle","Developmental Biology",Metabolism,"Cytokine Signaling in Immune system","Infectious disease",Mitotic,"Nervous system development","Metabolism of
 lipids","Metabolism of amino acids and derivatives","Signaling by Interleukins","Leishmania infection","M Phase","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Metabolism of steroi
ds","Melanin biosynthesis","Interleukin-1 family signaling","Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","Bile acid and bile salt metabolism","Metabolism of steroid hormo
nes","Interleukin-1 signaling","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","Synthesis of bile acids and bile salts","Androgen biosynthesis","MAP3K8 (TPL2)-d
ependent MAPK1/3 activation","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Synthesis of bile acids and bile salts via 24-hydroxycholesterol","Initiation
 of Nuclear Envelope (NE) Reformation","Uptake and actions of bacterial toxins","Uptake and function of anthrax toxins"}

> <broad_targets>
{HBB}

> <broad_moa>
{}

> <synonyms>
{"azelaic acid","NONANEDIOIC ACID",123-99-9,123999,Finacea,"Anchoic acid",Azelex,"1,7-Heptanedicarboxylic acid","1,7Heptanedicarboxylic acid","Lepargylic acid",Skinoren,"1,9-Nonanedioic acid","1,9Nona
nedioic acid","Heptanedicarboxylic acid","n-Nonanedioic acid","nNonanedioic acid","Emerox 1110",Eme,T3732,T0926,T4734,T4795,1500648,"Sebacic acid","Azelaic acid","Suberic acid","Pimelic acid","AZELAIC
 ACID"}

> <pdid>
PD000120

> <targets>
{}

> <classes>
{"antiproliferative agent",antiacne}

> <pubchem_cids>
{19347555,2266}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 24 26  0  0  1  0            999 V2000
    6.4983   -0.7414    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -1.2990   -5.2508    0.0000 C   0  0
   -2.5969   -6.0029    0.0000 C   0  0
   -2.5945   -7.5029    0.0000 C   0  0
   -1.2943   -8.2509    0.0000 C   0  0
    0.0036   -7.4988    0.0000 C   0  0
    0.0012   -5.9988    0.0000 C   0  0
   -1.2919   -9.7509    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
    5.2029   -2.9932    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 14 15  2  0
 12 16  1  6
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
  6 23  1  0
  2 24  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25054

> <plate>
PLATE 021

> <well>
A7

> <supplier_cmpd_name>
Isobavachin

> <ctcr_id>
13326

> <supplier_cmpd_id>
T3931

> <smiles>
CC(=CCc1c(ccc2c1O[C@@H](CC2=O)c1ccc(cc1)O)O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Isobavachin,31524-62-6,31524626,(S)-Isobavachin,(S)Isobavachin,CHEMBL491534,DTXSID20953509,HMS3886L20,HY-N0762,HYN0762,ZINC5430816,s9256,CCG-267745,CCG267745,CS-0009788,CS0009788,T3931}

> <pdid>
PD065075

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{193679}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 21 20  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   19.4998    2.2500    0.0000 O   0  0
   20.7998    0.0000    0.0000 N   0  0
   22.0998    0.7500    0.0000 C   0  0
   23.3998    0.0000    0.0000 C   0  0
   24.6991    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25055

> <plate>
PLATE 021

> <well>
A8

> <supplier_cmpd_name>
Palmidrol

> <ctcr_id>
11810

> <supplier_cmpd_id>
T6926

> <smiles>
CCCCCCCCCCCCCCCC(=O)NCCO

> <pd_targets>
{FAAH,NFKB1,CHRM1,LEF,CYP1A2,GPR55,AMPC,GPR119,CNR1}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Membrane receptor",Hydrolase,"Family A G protein-coupled receptor",Protease,"Cytochrome P450","Small molecule receptor (family A GPCR)","Metallo protease","Cytochrom
e P450 family 1","Monoamine receptor","Metallo protease MAE clan","Cytochrome P450 family 1A","Lipid-like ligand receptor (family A GPCR)","Acetylcholine receptor","Metallo protease M34 family","Cytoc
hrome P450 1A1","Lysophosphatidylinositol receptor","Cannabinoid receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Endocannabinoid turnover","G protein-coupled receptors","Cytochrome P450","<i>N</i>-Acylethanolamine turnover","Acetylcholine receptors (muscarinic)","CYP1 family","Orphan and othe
r 7TM receptors","Class A Orphans","Cannabinoid receptors"}

> <pathway_reactome>
{Metabolism,"Immune System","Signal Transduction",Disease,"Metabolism of proteins","Metabolism of lipids","Cytokine Signaling in Immune system","Signaling by GPCR","Infectious disease","Biological oxi
dations","Peptide hormone metabolism","Fatty acid metabolism","Signaling by Interleukins","GPCR ligand binding","Uptake and actions of bacterial toxins","Phase I - Functionalization of compounds","GPC
R downstream signalling","Incretin synthesis",secretion,"and inactivation","Arachidonic acid metabolism","Interleukin-1 family signaling","Class A/1 (Rhodopsin-like receptors)","Uptake and function of
 anthrax toxins","Cytochrome P450 - arranged by substrate type","G alpha (i) signalling events",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)","Interleukin-1 signaling","Amine ligand-
binding receptors",Xenobiotics,"MAP3K8 (TPL2)-dependent MAPK1/3 activation","Muscarinic acetylcholine receptors","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
{CNR2,GPR119,GPR55}

> <broad_moa>
{"cannabinoid receptor agonist"}

> <synonyms>
{Palmitoylethanolamide,Palmidrol,544-31-0,544310,N-(2-Hydroxyethyl)hexadecanamide,N(2Hydroxyethyl)hexadecanamide,Impulsin,"Palmitoyl ethanolamide",N-palmitoylethanolamine,Npalmitoylethanolamine,"Palmi
tamide MEA",Hydroxyethylpalmitamide,N-(2-Hydroxyethyl)palmitamide,N(2Hydroxyethyl)palmitamide,Palmitoyl-EA,PalmitoylEA,"Palmitic acid monoethanolam",T6926}

> <pdid>
PD000181

> <targets>
{PPAR¦Á,Endogenous Metabolite,Influenza Virus}

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

> <pubchem_cids>
{4671}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 55 62  0  0  0  0            999 V2000
    2.5577    6.9866    0.0000 C   0  0
    1.3657    6.0760    0.0000 C   0  0
    1.1734    7.5636    0.0000 C   0  0
   -0.0187    6.6535    0.0000 O   0  0
    1.5585    4.5902    0.0000 C   0  0
    0.4685    3.5597    0.0000 C   0  0
    1.1118    2.2046    0.0000 C   0  0
    2.5557    2.4438    0.0000 C   0  0
    4.0154    2.7894    0.0000 C   0  0
    2.8754    3.8720    0.0000 O   0  0
    2.1287    1.0052    0.0000 C   0  0
    3.0157    0.0000    0.0000 C   0  0
    4.5110    0.1184    0.0000 O   0  0
    2.1287   -1.3994    0.0000 C   0  0
    0.7096   -0.9264    0.0000 C   0  0
    0.8750   -2.4172    0.0000 C   0  0
   -0.5322   -1.6754    0.0000 C   0  0
   -0.5322   -3.1734    0.0000 C   0  0
   -1.8331   -3.9027    0.0000 C   0  0
   -1.8300   -5.4039    0.0000 O   0  0
   -0.5292   -6.1525    0.0000 C   0  0
    0.7674   -5.3980    0.0000 O   0  0
    2.0690   -6.1435    0.0000 C   0  0
    3.3646   -5.3860    0.0000 C   0  0
    3.3573   -3.8860    0.0000 O   0  0
    2.0742   -7.6435    0.0000 C   0  0
    3.3758   -8.3890    0.0000 O   0  0
    0.7777   -8.3980    0.0000 C   0  0
    0.7829   -9.8980    0.0000 O   0  0
   -0.5239   -7.6525    0.0000 C   0  0
   -1.8203   -8.4070    0.0000 O   0  0
   -3.1340   -3.1734    0.0000 C   0  0
   -4.4151   -3.9027    0.0000 C   0  0
   -3.0984   -4.6211    0.0000 C   0  0
   -5.7318   -4.6213    0.0000 C   0  0
   -5.6963   -3.1734    0.0000 C   0  0
   -5.6963   -1.6754    0.0000 C   0  0
   -4.4151   -0.9264    0.0000 C   0  0
   -3.1340   -1.6754    0.0000 C   0  0
   -3.1340    0.0394    0.0000 C   0  0
   -1.8528   -0.8870    0.0000 C   0  0
   -1.8331    0.5322    0.0000 C   0  0
   -0.5322    1.2812    0.0000 C   0  0
    0.7096    0.5322    0.0000 C   0  0
    0.8199    1.5261    0.0000 C   0  0
   -6.9921   -3.9307    0.0000 O   0  0
   -8.2964   -3.1881    0.0000 C   0  0
   -8.3023   -1.6881    0.0000 O   0  0
   -9.6043   -0.9432    0.0000 C   0  0
  -10.9004   -1.6983    0.0000 C   0  0
  -12.2024   -0.9534    0.0000 O   0  0
  -10.8945   -3.1983    0.0000 C   0  0
  -12.1906   -3.9533    0.0000 O   0  0
   -9.5925   -3.9431    0.0000 C   0  0
   -9.5867   -5.4431    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 21  1  0
 30 31  1  0
 19 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 32  1  0
 39 40  1  0
 40 41  1  0
 41 17  1  0
 41 39  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 11  1  0
 44 15  1  0
 44 45  1  0
 36 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52 54  1  0
 54 47  1  0
 54 55  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25057

> <plate>
PLATE 021

> <well>
A10

> <supplier_cmpd_name>
Astragaloside A

> <ctcr_id>
6700

> <supplier_cmpd_id>
T6395

> <smiles>
CC(C)(O)C1CCC(C)(O1)C2C(O)CC3(C)C4CC(OC5OC(CO)C(O)C(O)C5O)C6C(C)(C)C(CCC67CC47CCC23C)OC8OCC(O)C(O)C8O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

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

> <synonyms>
{"Astragaloside IV","Astragaloside A",84687-43-4,84687434,NSC650944,83207-58-3,83207583,FT-0686574,FT0686574,S2415}

> <pdid>
PD000649

> <targets>
{TGF-beta/Smad}

> <classes>
{TGF-beta/Smad}

> <pubchem_cids>
{500122}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 14 14  0  0  0  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 O   0  0
   -1.3070   -5.2494    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10  5  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25058

> <plate>
PLATE 021

> <well>
A11

> <supplier_cmpd_name>
Avolin

> <ctcr_id>
13879

> <supplier_cmpd_id>
T3746

> <smiles>
COC(=O)C1=CC=CC=C1C(=O)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Dimethyl phthalate",131-11-3,131113,DIMETHYLPHTHALATE,Fermine,Solvanom,Avolin,Solvarone,"Phthalic acid dimethyl ester",Mipax,"Palatinol M","Unimoll DM",Repeftal,"Dimethyl o-phthalate","Dimethyl opht
halate","Methyl phthalate","dimethyl benzene-1,2-dicarboxylate","dimethyl benzene1,2dicarboxylate",1,2-Benzenedi,2Benzenedi,T3746}

> <pdid>
PD071940

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{8554}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0031    0.0000 C   0  0
   -2.4133    1.7530    0.0000 O   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -0.3115    2.9665    0.0000 C   0  0
    0.6923    4.0811    0.0000 C   0  0
   -2.5536    4.4230    0.0000 C   0  0
   -4.0445    4.5346    0.0000 C   0  0
   -4.6946    5.8863    0.0000 C   0  0
   -3.8490    7.1253    0.0000 C   0  0
   -2.3533    7.0124    0.0000 C   0  0
   -1.7031    5.6606    0.0000 C   0  0
   -4.4991    8.4771    0.0000 O   0  0
   -6.1914    5.9962    0.0000 O   0  0
   -7.0353    4.7561    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  4  1  0
  8 10  1  0
 10 11  1  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 14  6  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 16  1  0
 19 22  1  0
 18 23  1  0
 23 24  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25059

> <plate>
PLATE 021

> <well>
B2

> <supplier_cmpd_name>
Dehydrodiisoeugenol

> <ctcr_id>
13259

> <supplier_cmpd_id>
T6S1543

> <smiles>
CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC(=C(C=C3)O)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"LICARIN A",(+/-)-trans-Dehydrodiisoeugenol,(+/)transDehydrodiisoeugenol,2680-81-1,2680811,"(+/-)-Licarin A","(+/)Licarin A",23518-30-1,23518301,MLS002638502,51020-86-1,51020861,CHEMBL1732407,SCHEMBL
11565346,HMS3095C12,SMR001547976,FT-0689368,FT0689368,FT-0775699,FT0775699,FT-0776776,FT0776776,T6S1543,Dehydrodiisoeugenol}

> <pdid>
PD086938

> <targets>
{Others}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{73548}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 68 76  0  0  0  0            999 V2000
    4.2727   -1.2842    0.0000 C   0  0
    5.7710   -1.2842    0.0000 C   0  0
    5.7710   -2.4733    0.0000 C   0  0
    6.7460   -3.1233    0.0000 C   0  0
    7.8954   -2.4019    0.0000 C   0  0
    7.8954   -1.2366    0.0000 C   0  0
    6.8015   -0.6342    0.0000 O   0  0
    9.2021   -0.4930    0.0000 O   0  0
   10.4979   -1.2502    0.0000 C   0  0
   10.4896   -2.7502    0.0000 O   0  0
   11.8021   -0.5074    0.0000 C   0  0
   13.0983   -1.2623    0.0000 C   0  0
   14.4002   -0.5173    0.0000 C   0  0
   14.4059    0.9827    0.0000 C   0  0
   13.1098    1.7376    0.0000 C   0  0
   11.8079    0.9926    0.0000 C   0  0
   13.1156    3.2376    0.0000 O   0  0
   15.7079    1.7277    0.0000 O   0  0
   15.6963   -1.2723    0.0000 O   0  0
    8.9814   -3.4087    0.0000 O   0  0
    7.9430   -5.1606    0.0000 C   0  0
    6.9786   -4.8962    0.0000 O   0  0
    7.9430   -6.2228    0.0000 C   0  0
    9.2430   -6.2545    0.0000 C   0  0
    9.9010   -7.3167    0.0000 C   0  0
    9.2668   -8.3790    0.0000 C   0  0
    7.9430   -8.3790    0.0000 C   0  0
    7.3167   -7.2533    0.0000 C   0  0
    6.1673   -7.2533    0.0000 C   0  0
    5.5649   -6.2228    0.0000 C   0  0
    4.2489   -6.2228    0.0000 C   0  0
    3.5751   -7.2850    0.0000 C   0  0
    2.0751   -7.2868    0.0000 O   0  0
    4.2727   -8.3790    0.0000 C   0  0
    5.5094   -8.3790    0.0000 C   0  0
    4.7252   -9.6577    0.0000 O   0  0
    7.0090   -8.3474    0.0000 O   0  0
    7.1186  -11.9541    0.0000 O   0  0
    5.4936   -7.5074    0.0000 O   0  0
    5.5411   -5.1606    0.0000 C   0  0
    6.5028   -4.8866    0.0000 O   0  0
    4.3916   -3.2105    0.0000 O   0  0
   10.0073   -9.6835    0.0000 O   0  0
   11.4009   -7.3045    0.0000 O   0  0
    5.7710    1.0226    0.0000 O   0  0
    5.7710    2.6318    0.0000 C   0  0
    7.1150    3.2977    0.0000 O   0  0
    4.9069    3.2898    0.0000 C   0  0
    6.0008    3.9239    0.0000 C   0  0
    6.0008    5.1923    0.0000 C   0  0
    4.9069    5.8502    0.0000 C   0  0
    3.7892    5.1923    0.0000 C   0  0
    3.8050    3.8367    0.0000 C   0  0
    2.7269    3.2898    0.0000 C   0  0
    1.5775    3.9239    0.0000 C   0  0
    0.4439    3.2898    0.0000 C   0  0
    0.4439    1.9739    0.0000 C   0  0
    1.6013    1.3397    0.0000 C   0  0
    2.6952    1.9739    0.0000 C   0  0
    3.6068    1.3952    0.0000 C   0  0
    4.9213    2.1177    0.0000 O   0  0
    3.6068    0.2220    0.0000 O   0  0
   -0.8467    1.2094    0.0000 O   0  0
   -0.8500    4.0485    0.0000 O   0  0
    1.5731    5.4239    0.0000 O   0  0
    2.4827    5.9292    0.0000 O   0  0
    4.9140    7.3502    0.0000 O   0  0
    7.3065    5.9306    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 11  1  0
 15 17  1  0
 14 18  1  0
 13 19  1  0
  5 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 23  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 29  1  0
 35 36  1  0
 35 37  1  0
 34 38  1  0
 38 27  1  0
 34 39  1  0
 30 40  1  0
 40 41  2  0
 40 42  1  0
 42  3  1  0
 26 43  1  0
 25 44  1  0
  4 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  2  3
 49 50  1  0
 50 51  2  3
 51 52  1  0
 52 53  2  3
 53 48  1  0
 53 54  1  0
 54 55  2  3
 55 56  1  0
 56 57  2  3
 57 58  1  0
 58 59  2  3
 59 54  1  0
 59 60  1  0
 60 61  2  0
 60 62  1  0
 62  1  1  0
 57 63  1  0
 56 64  1  0
 55 65  1  0
 52 66  1  0
 51 67  1  0
 50 68  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25062

> <plate>
PLATE 021

> <well>
B5

> <supplier_cmpd_name>
Geraniin

> <ctcr_id>
12424

> <supplier_cmpd_id>
T6S2099

> <smiles>
C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7C(=CC(=O)C(C7(O)O)(O6)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O

> <pd_targets>
{SQLE}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Lanosterol biosynthesis pathway"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of steroids","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Activation of gene expression by SREBF (SREBP)"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Geraniin,60976-49-0,60976490,SCHEMBL13242673,HY-N0472,HYN0472,s9396,CCG-270591,CCG270591,CS-0008997,CS0008997,N2497,T6S2099}

> <pdid>
PD088049

> <targets>
{Antioxidant}

> <classes>
{oxidation-reduction}

> <pubchem_cids>
{115063}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 37 41  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 O   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -7.7942   -1.5000    0.0000 C   0  0
   -7.7942   -3.0000    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 C   0  0
   -6.4952   -5.2500    0.0000 C   0  0
   -7.7942   -6.0000    0.0000 C   0  0
   -9.0932   -5.2501    0.0000 C   0  0
   -9.0933   -3.7501    0.0000 C   0  0
   -9.0565   -2.2505    0.0000 C   0  0
  -10.5444   -4.0430    0.0000 C   0  0
  -11.2245   -3.3098    0.0000 O   0  0
  -10.9873   -5.4761    0.0000 O   0  0
  -10.3915   -6.0031    0.0000 O   0  0
  -10.3893   -7.5040    0.0000 C   0  0
  -11.6868   -8.2567    0.0000 O   0  0
   -9.0890   -8.2517    0.0000 C   0  0
   -5.1961   -4.5000    0.0000 C   0  0
   -5.1962   -0.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -4.7631   -0.2500    0.0000 C   0  0
   -1.2991    2.2500    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14  8  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 21 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 18 31  1  0
 14 32  1  0
  9 33  1  0
 33  5  1  0
 33 34  1  0
 34  2  1  0
 34 35  1  0
  8 36  1  0
  5 37  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25063

> <plate>
PLATE 021

> <well>
B6

> <supplier_cmpd_name>
AKBA

> <ctcr_id>
12941

> <supplier_cmpd_id>
T5S1569

> <smiles>
CC1CCC2(CCC3(C(=CC(=O)C4C3(CCC5C4(CCC(C5(C)C(=O)O)OC(=O)C)C)C)C2C1C)C)C

> <pd_targets>
{ALOX5,PREP,PIN1,PTGES}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase,Protease,Isomerase,"Serine protease","Serine protease SC clan","Serine protease S9A subfamily"}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover","Peptidases and proteinases","Peptidyl-prolyl cis/trans isomerases",Lipoxygenases,"SC: Serine (S) Peptidases","Prostaglandin synthases","S9: Prolyl oligopeptidase"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Metabolism of lipids","RNA Polymerase II Transcription","Biosynthesis of specialized proresolving mediators (SPMs)","Generic Transcription Pathway","Fatt
y acid metabolism","Biosynthesis of DPA-derived SPMs","Transcriptional Regulation by TP53","Arachidonic acid metabolism","Biosynthesis of DPAn-3 SPMs","Regulation of TP53 Activity","Synthesis of Prost
aglandins (PG) and Thromboxanes (TX)","Biosynthesis of DPAn-3-derived 13-series resolvins","Regulation of TP53 Activity through Acetylation","PI5P Regulates TP53 Acetylation"}

> <broad_targets>
{ALOX5}

> <broad_moa>
{"lipoxygenase inhibitor"}

> <synonyms>
{"Acetyl-11-keto-beta-Boswellic Acid, Boswellia serrata","Acetyl11ketobetaBoswellic Acid, Boswellia serrata","Acetyl-11-keto-beta-boswellic acid","Acetyl11ketobetaboswellic acid","Acetyl-11-keto--bosw
ellic acid","Acetyl11ketoboswellic acid","3-Acetyl-11-keto-|A-Boswellic Acid","3Acetyl11keto|ABoswellic Acid",SCHEMBL18306260,AKOS030242645,"3-O-Acetyl-11-keto-|A-boswellic acid","3OAcetyl11keto|Abosw
ellic acid",AS-68374,AS68374,3|A-Acet,3|AAcet,T5S1569,AKBA}

> <pdid>
PD018096

> <targets>
{Others,Endogenous Metabolite,HIF/HIF Prolyl-Hydroxylase,Reactive Oxygen Species}

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

> <pubchem_cids>
{17973666}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 45 50  0  0  0  0            999 V2000
    1.3123   -3.7277    0.0000 C   0  0
    0.0114   -2.9810    0.0000 N   0  0
    0.0075   -1.4810    0.0000 C   0  0
   -1.2934   -0.7343    0.0000 C   0  0
   -2.5905   -1.4876    0.0000 C   0  0
   -3.8915   -0.7410    0.0000 C   0  0
   -5.1886   -1.4943    0.0000 C   0  0
   -5.1848   -2.9943    0.0000 C   0  0
   -3.8838   -3.7409    0.0000 C   0  0
   -2.5867   -2.9876    0.0000 C   0  0
   -1.2858   -3.7343    0.0000 C   0  0
   -1.2789   -5.2352    0.0000 C   0  0
    0.0238   -5.9804    0.0000 C   0  0
    1.3215   -5.2280    0.0000 C   0  0
    2.6220   -5.9755    0.0000 C   0  0
    2.6249   -7.4755    0.0000 C   0  0
    1.3273   -8.2280    0.0000 C   0  0
    0.0268   -7.4805    0.0000 C   0  0
    3.9245   -8.2260    0.0000 O   0  0
    3.9253   -9.7260    0.0000 C   0  0
   -6.4811   -3.7506    0.0000 O   0  0
   -6.4751   -5.2515    0.0000 C   0  0
   -5.1747   -5.9990    0.0000 C   0  0
   -5.1718   -7.4990    0.0000 C   0  0
   -6.4693   -8.2515    0.0000 C   0  0
   -7.7698   -7.5041    0.0000 C   0  0
   -7.7727   -6.0041    0.0000 C   0  0
   -9.0697   -8.2543    0.0000 C   0  0
  -10.3698   -7.5046    0.0000 C   0  0
  -11.6701   -8.2525    0.0000 C   0  0
  -11.6724   -9.7525    0.0000 C   0  0
  -12.9725  -10.5005    0.0000 C   0  0
  -14.2704   -9.7486    0.0000 C   0  0
  -14.2681   -8.2486    0.0000 C   0  0
  -12.9680   -7.5005    0.0000 C   0  0
  -12.9657   -6.0005    0.0000 C   0  0
  -11.6655   -5.2525    0.0000 C   0  0
  -10.3676   -6.0045    0.0000 N   0  0
   -9.0674   -5.2565    0.0000 C   0  0
  -15.5729  -10.4943    0.0000 O   0  0
  -16.8697   -9.7405    0.0000 C   0  0
  -12.9748  -12.0005    0.0000 O   0  0
   -3.8770   -5.2466    0.0000 O   0  0
   -6.4887   -0.7445    0.0000 O   0  0
   -6.4904    0.7555    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10  5  1  0
 10 11  1  0
 11  2  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 13  1  0
 16 19  1  0
 19 20  1  0
  8 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  3
 27 22  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  2  3
 33 34  1  0
 34 35  2  3
 35 30  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 29  1  0
 38 39  1  0
 33 40  1  0
 40 41  1  0
 32 42  1  0
 23 43  1  0
  7 44  1  0
 44 45  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25064

> <plate>
PLATE 021

> <well>
B7

> <supplier_cmpd_name>
Isoliensinine

> <ctcr_id>
12425

> <supplier_cmpd_id>
T5S1103

> <smiles>
CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)O)O)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Isoliensinin,T5S1103,Isoliensinine}

> <pdid>
PD087886

> <targets>
{Antioxidant}

> <classes>
{oxidation-reduction}

> <pubchem_cids>
{10100278}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
    5.7329    2.3666    0.0000 C   0  0
    4.3069    2.8319    0.0000 C   0  0
    3.1900    1.8300    0.0000 C   0  0
    3.5100    0.3100    0.0000 C   0  0
    2.3700   -0.6900    0.0000 N   0  0
    2.3700   -2.2300    0.0000 C   0  0
    0.8900   -2.7200    0.0000 C   0  0
    0.0000   -1.4600    0.0000 C   0  0
    0.8900   -0.2100    0.0000 C   0  0
    0.5600    1.2800    0.0000 C   0  0
    1.7300    2.3100    0.0000 C   0  0
    1.4315    3.7805    0.0000 C   0  0
    0.0087    4.2583    0.0000 C   0  0
   -0.2898    5.7291    0.0000 O   0  0
   -1.7117    6.2067    0.0000 C   0  0
    2.5543    4.7764    0.0000 C   0  0
    3.9772    4.3017    0.0000 O   0  0
    2.2542    6.2469    0.0000 O   0  0
    3.3763    7.2422    0.0000 C   0  0
   -0.8900   -0.2100    0.0000 C   0  0
   -0.5600    1.2800    0.0000 C   0  0
   -1.7200    2.3100    0.0000 C   0  0
   -3.2000    1.8300    0.0000 C   0  0
   -3.5100    0.3100    0.0000 C   0  0
   -2.3600   -0.6900    0.0000 C   0  0
   -2.3600   -2.2300    0.0000 N   0  0
   -0.8900   -2.7200    0.0000 C   0  0
   -0.4224   -4.1452    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  9 10  1  0
 10 11  1  0
 11  3  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 12 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
  8 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 20  1  0
 25 26  1  0
 26 27  1  0
 27  8  1  0
 27 28  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25065

> <plate>
PLATE 021

> <well>
B8

> <supplier_cmpd_name>
Isorhyncophylline

> <ctcr_id>
12307

> <supplier_cmpd_id>
T6S0657

> <smiles>
CCC1CN2CCC3(C2CC1C(=COC)C(=O)OC)C4=CC=CC=C4NC3=O

> <pd_targets>
{HTR1A}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Serotonin receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","5-Hydroxytryptamine receptors"}

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

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Rhynchophylline,Isorhyncophylline,76-66-4,76664,6877-32-3,6877323,MCULE-6364622479,MCULE6364622479,DB-050096,DB050096,FT-0600219,FT0600219,FT-0775469,FT0775469,FT-0775797,FT0775797,T6S0657,T5S0658,T6
S0659,Corynoxine}

> <pdid>
PD011927

> <targets>
{"Calcium Channel"}

> <classes>
{"Membrane Transporter/Ion Channel"}

> <pubchem_cids>
{409518}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 27 31  0  0  0  0            999 V2000
    5.5909    0.3358    0.0000 C   0  0
    4.1081    0.5621    0.0000 C   0  0
    3.1695   -0.6090    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 N   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.2990   -2.9545    0.0000 C   0  0
    0.0836   -3.8671    0.0000 C   0  0
   -1.1558   -3.0222    0.0000 C   0  0
   -2.5650   -3.5384    0.0000 C   0  0
   -3.0579   -4.9368    0.0000 C   0  0
   -4.5569   -4.8812    0.0000 C   0  0
   -4.9672   -3.4385    0.0000 C   0  0
   -6.3756   -2.9224    0.0000 O   0  0
   -3.7219   -2.6024    0.0000 O   0  0
   -5.4829   -6.0613    0.0000 C   0  0
    2.7822   -3.1780    0.0000 C   0  0
    3.7175   -2.0053    0.0000 C   0  0
    5.1212   -2.5318    0.0000 O   0  0
    5.0539   -4.0303    0.0000 C   0  0
    6.2266   -4.9656    0.0000 O   0  0
    3.6079   -4.4294    0.0000 C   0  0
    3.0807   -5.8337    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  4  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 14  1  0
 16 20  1  0
 11 21  1  0
 21 22  1  0
 22  3  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 21  1  0
 26 27  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25066

> <plate>
PLATE 021

> <well>
B9

> <supplier_cmpd_name>
Tuberstemonine

> <ctcr_id>
12913

> <supplier_cmpd_id>
T6S0084

> <smiles>
CCC1C2CCCCN3C2C(CC3C4CC(C(=O)O4)C)C5C1OC(=O)C5C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Tuberostemonin,Tuberstemonine,DTXSID60988496,NSC366235,AKOS015897161,NSC-366235,LS-14968,LS14968,FT-0777481,FT0777481,N1919,20460-41-7,20460417,T4953,T6S0084,Neotuberostemonine}

> <pdid>
PD071373

> <targets>
{Others}

> <classes>
{"Membrane transporter/Ion channel"}

> <pubchem_cids>
{435242}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 43 47  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -5.1993   -3.0005    0.0000 C   0  0
   -6.4995   -3.7484    0.0000 C   0  0
   -7.7973   -2.9963    0.0000 C   0  0
   -7.7950   -1.4963    0.0000 C   0  0
   -6.4947   -0.7484    0.0000 C   0  0
   -9.0976   -3.7443    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    5.1945    3.0046    0.0000 C   0  0
    3.8943    3.7525    0.0000 C   0  0
    2.5964    3.0004    0.0000 O   0  0
    3.8888    5.2533    0.0000 C   0  0
    2.5875    5.9994    0.0000 O   0  0
    6.4923    3.7567    0.0000 O   0  0
    6.4971    0.7567    0.0000 O   0  0
    3.9046   -0.7483    0.0000 O   0  0
    5.2066   -1.4947    0.0000 C   0  0
    5.2144   -2.9948    0.0000 C   0  0
    6.5172   -3.7381    0.0000 C   0  0
    7.8124   -2.9815    0.0000 C   0  0
    7.8048   -1.4815    0.0000 C   0  0
    6.5019   -0.7382    0.0000 O   0  0
    9.0991   -0.7218    0.0000 C   0  0
    9.0894    0.7781    0.0000 O   0  0
    9.1153   -3.7249    0.0000 O   0  0
    6.5249   -5.2381    0.0000 O   0  0
    3.9192   -3.7514    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12  6  1  0
 12 13  2  0
 10 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 14  1  0
 17 20  1  0
  5 21  1  0
  4 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 26 28  1  0
 28 29  1  0
 25 30  1  0
 24 31  1  0
 23 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 33  1  0
 37 39  1  0
 39 40  1  0
 36 41  1  0
 35 42  1  0
 34 43  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25067

> <plate>
PLATE 021

> <well>
B10

> <supplier_cmpd_name>
Spinosin

> <ctcr_id>
12998

> <supplier_cmpd_id>
T6S2227

> <smiles>
COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SCHEMBL2980654,BCP31651,LMPK12110988,FT-0689377,FT0689377,T6S2227,Spinosin}

> <pdid>
PD088131

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{14730433}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
    5.7329    2.3666    0.0000 C   0  0
    4.3069    2.8319    0.0000 C   0  0
    3.1900    1.8300    0.0000 C   0  0
    3.5100    0.3100    0.0000 C   0  0
    2.3700   -0.6900    0.0000 N   0  0
    2.3700   -2.2300    0.0000 C   0  0
    0.8900   -2.7200    0.0000 C   0  0
    0.0000   -1.4600    0.0000 C   0  0
    0.8900   -0.2100    0.0000 C   0  0
    0.5600    1.2800    0.0000 C   0  0
    1.7300    2.3100    0.0000 C   0  0
    1.4315    3.7805    0.0000 C   0  0
    0.0087    4.2583    0.0000 C   0  0
   -0.2898    5.7291    0.0000 O   0  0
   -1.7117    6.2067    0.0000 C   0  0
    2.5543    4.7764    0.0000 C   0  0
    3.9772    4.3017    0.0000 O   0  0
    2.2542    6.2469    0.0000 O   0  0
    3.3763    7.2422    0.0000 C   0  0
   -0.8900   -0.2100    0.0000 C   0  0
   -0.5600    1.2800    0.0000 C   0  0
   -1.7200    2.3100    0.0000 C   0  0
   -3.2000    1.8300    0.0000 C   0  0
   -3.5100    0.3100    0.0000 C   0  0
   -2.3600   -0.6900    0.0000 C   0  0
   -2.3600   -2.2300    0.0000 N   0  0
   -0.8900   -2.7200    0.0000 C   0  0
   -0.4224   -4.1452    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  9 10  1  0
 10 11  1  0
 11  3  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 12 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
  8 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 20  1  0
 25 26  1  0
 26 27  1  0
 27  8  1  0
 27 28  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25068

> <plate>
PLATE 021

> <well>
B11

> <supplier_cmpd_name>
Rhynchophylline

> <ctcr_id>
12307

> <supplier_cmpd_id>
T6S0659

> <smiles>
CCC1CN2CCC3(C2CC1C(=COC)C(=O)OC)C4=CC=CC=C4NC3=O

> <pd_targets>
{HTR1A}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Serotonin receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","5-Hydroxytryptamine receptors"}

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

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Rhynchophylline,Isorhyncophylline,76-66-4,76664,6877-32-3,6877323,MCULE-6364622479,MCULE6364622479,DB-050096,DB050096,FT-0600219,FT0600219,FT-0775469,FT0775469,FT-0775797,FT0775797,T6S0657,T5S0658,T6
S0659,Corynoxine}

> <pdid>
PD011927

> <targets>
{"Calcium Channel"}

> <classes>
{"Membrane Transporter/Ion Channel"}

> <pubchem_cids>
{409518}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 37 39  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2623    2.2495    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6016   -2.9971    0.0000 O   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -2.6109   -7.4996    0.0000 C   0  0
   -3.9099   -8.2497    0.0000 C   0  0
   -3.9099   -9.7497    0.0000 C   0  0
   -2.6109  -10.4997    0.0000 C   0  0
   -2.6110  -11.9997    0.0000 O   0  0
   -1.3119   -9.7497    0.0000 C   0  0
   -0.0128  -10.4998    0.0000 O   0  0
   -1.3118   -8.2497    0.0000 C   0  0
   -2.5625   -0.0216    0.0000 C   0  0
   -3.8615    0.7286    0.0000 O   0  0
   -2.5631   -1.5216    0.0000 O   0  0
    2.6003    1.4978    0.0000 O   0  0
    3.8990    0.7455    0.0000 C   0  0
    3.8964   -0.7545    0.0000 O   0  0
    5.2003    1.4932    0.0000 C   0  0
    6.4990    0.7410    0.0000 C   0  0
    7.8003    1.4887    0.0000 C   0  0
    9.0994    0.7388    0.0000 C   0  0
   10.3984    1.4888    0.0000 C   0  0
   10.3985    2.9888    0.0000 C   0  0
   11.6975    3.7387    0.0000 O   0  0
    9.0994    3.7388    0.0000 C   0  0
    9.0995    5.2388    0.0000 O   0  0
    7.8004    2.9888    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  2  1  0
  8  9  1  6
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 21 14  1  0
  5 22  1  0
 22 23  1  0
 22 24  2  0
  3 25  1  1
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  2  0
 37 30  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25069

> <plate>
PLATE 021

> <well>
C2

> <supplier_cmpd_name>
(-)-3,5-Dicaffeoyl quinic acid

> <ctcr_id>
12032

> <supplier_cmpd_id>
TL0005

> <smiles>
OC1[C@@H](CC(O)(C[C@H]1OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O)OC(=O)\C=C\c1ccc(O)c(O)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{),"Isochlorogenic acid A","3,5-Dicaffeoylquinic acid","3,5Dicaffeoylquinic acid",2450-53-5,2450535,89919-62-0,89919620,"3,5-DCQA","3,5DCQA","3,5-Di-O-caffeoylquinic acid","3,5DiOcaffeoylquinic acid",
"3,5-di-O-caffeoyl quinic acid","3,5diOcaffeoyl quinic acid","Quinic acid 3,5-di-O-caffeate","Quinic acid 3,5diOcaffeate",CHEMBL249447,"3,5-Dicaffeoyl-epi-quinic acid","3,5Dicaffeoylepiquinic acid",CH
EMBL4289566,CHEBI:6575,T5098,TL0005,"(-)-3,5-Dicaffeoyl quinic acid"}

> <pdid>
PD012056

> <targets>
{"tRNA synthetase of Giardia lamblia"}

> <classes>
{"DNA Damage/DNA Repair"}

> <pubchem_cids>
{6474310}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 22 23  0  0  0  0            999 V2000
    5.1937   -3.0093    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1912   -4.5090    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    0.8698   -3.4996    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0031    0.0000 C   0  0
    1.7282   -3.5024    0.0000 O   0  0
    3.8912   -5.2570    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11  6  1  0
 11 12  1  0
 12 13  1  0
 10 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18  9  1  0
  7 19  1  0
 19 20  1  0
  4 21  1  0
  2 22  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25070

> <plate>
PLATE 021

> <well>
C3

> <supplier_cmpd_name>
Toddalolactone

> <ctcr_id>
13287

> <supplier_cmpd_id>
T4S0592

> <smiles>
CC(C)(C(CC1=C(C=C2C(=C1OC)C=CC(=O)O2)OC)O)O

> <pd_targets>
{KDM4E,NS1}

> <pathway_gtopdb>
{"Epigenetic regulator","Unclassified protein",Eraser,"Lysine demethylase","Jumonji domain-containing"}

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

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Toddalolactone,483-90-9,483909,"6-(2,3-dihydroxy-3-methylbutyl)-5,7-dimethoxychromen-2-one","6(2,3dihydroxy3methylbutyl)5,7dimethoxychromen2one","2H-1-Benzopyran-2-one, 6-(2,3-dihydroxy-3-methylbutyl
)-5,7-dimethoxy-","2H1Benzopyran2one, 6(2,3dihydroxy3methylbutyl)5,7dimethoxy",MLS000728504,"6-((2R)-2,3-dihydroxy-3-methylbutyl)-5,7-dimethoxychromen-2-one","6((2R)2,3dihydroxy3methylbutyl)5,7dimetho
xychromen2one",CHEM,T4S0592}

> <pdid>
PD087918

> <targets>
{Others}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{5321961}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 58 65  0  0  0  0            999 V2000
  -10.8785   -6.1999    0.0000 C   0  0
  -12.1817   -5.4572    0.0000 C   0  0
  -13.4763   -6.2150    0.0000 O   0  0
  -12.1898   -3.9564    0.0000 O   0  0
  -10.8945   -3.1983    0.0000 C   0  0
  -10.9004   -1.6983    0.0000 C   0  0
   -9.6043   -0.9432    0.0000 C   0  0
   -8.3023   -1.6881    0.0000 O   0  0
   -8.2964   -3.1881    0.0000 C   0  0
   -9.5925   -3.9431    0.0000 C   0  0
   -9.5867   -5.4431    0.0000 O   0  0
   -6.9921   -3.9307    0.0000 O   0  0
   -5.6963   -3.1734    0.0000 C   0  0
   -5.6963   -1.6754    0.0000 C   0  0
   -4.4151   -0.9264    0.0000 C   0  0
   -3.1340   -1.6754    0.0000 C   0  0
   -3.1340    0.0394    0.0000 C   0  0
   -1.8528   -0.8870    0.0000 C   0  0
   -1.8331    0.5322    0.0000 C   0  0
   -0.5322    1.2812    0.0000 C   0  0
    0.7096    0.5322    0.0000 C   0  0
    2.1287    1.0052    0.0000 C   0  0
    3.0157    0.0000    0.0000 C   0  0
    2.1287   -1.3994    0.0000 C   0  0
    0.7096   -0.9264    0.0000 C   0  0
   -0.5322   -1.6754    0.0000 C   0  0
   -0.5322   -3.1734    0.0000 C   0  0
   -1.8331   -3.9027    0.0000 C   0  0
   -3.1340   -3.1734    0.0000 C   0  0
   -4.4151   -3.9027    0.0000 C   0  0
   -3.0984   -4.6211    0.0000 C   0  0
   -5.7318   -4.6213    0.0000 C   0  0
   -1.8300   -5.4039    0.0000 O   0  0
   -0.5292   -6.1525    0.0000 C   0  0
   -0.5239   -7.6525    0.0000 C   0  0
    0.7777   -8.3980    0.0000 C   0  0
    2.0742   -7.6435    0.0000 C   0  0
    2.0690   -6.1435    0.0000 C   0  0
    0.7674   -5.3980    0.0000 O   0  0
    3.3646   -5.3860    0.0000 C   0  0
    3.3573   -3.8860    0.0000 O   0  0
    3.3758   -8.3890    0.0000 O   0  0
    0.7829   -9.8980    0.0000 O   0  0
   -1.8203   -8.4070    0.0000 O   0  0
    0.8750   -2.4172    0.0000 C   0  0
    4.5110    0.1184    0.0000 O   0  0
    2.5556    2.4434    0.0000 C   0  0
    1.1117    2.2043    0.0000 C   0  0
    0.4684    3.5593    0.0000 C   0  0
    1.5584    4.5898    0.0000 C   0  0
    2.8753    3.8717    0.0000 O   0  0
    1.3656    6.0756    0.0000 C   0  0
    2.5576    6.9862    0.0000 C   0  0
    1.1733    7.5633    0.0000 C   0  0
   -0.0188    6.6531    0.0000 O   0  0
    4.0153    2.7890    0.0000 C   0  0
    0.8199    1.5261    0.0000 C   0  0
  -12.2024   -0.9534    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 16  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
 25 26  1  0
 26 18  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 16  1  0
 29 30  1  0
 30 13  1  0
 30 31  1  0
 30 32  1  0
 28 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 34  1  0
 38 40  1  0
 40 41  1  0
 37 42  1  0
 36 43  1  0
 35 44  1  0
 25 45  1  0
 23 46  1  0
 22 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 47  1  0
 50 52  1  0
 52 53  1  0
 52 54  1  0
 52 55  1  0
 47 56  1  0
 21 57  1  0
  6 58  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25071

> <plate>
PLATE 021

> <well>
C4

> <supplier_cmpd_name>
Astrasieversianin VII

> <ctcr_id>
13409

> <supplier_cmpd_id>
T5S0836

> <smiles>
CC(=O)OC1C(COC(C1O)OC2CCC34CC35CCC6(C(C(CC6(C5CC(C4C2(C)C)OC7C(C(C(C(O7)CO)O)O)O)C)O)C8(CCC(O8)C(C)(C)O)C)C)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{86764-11-6,86764116,FT-0775870,FT0775870,T5S0836,"Astrasieversianin VII"}

> <pdid>
PD098482

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{74370408}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8983   -0.7459    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25072

> <plate>
PLATE 021

> <well>
C5

> <supplier_cmpd_name>
Quinolinic acid

> <ctcr_id>
6957

> <supplier_cmpd_id>
T4096

> <smiles>
OC(=O)c1cccnc1C(O)=O

> <pd_targets>
{TSHR,FFP,ALD,L3MBTL1,CYP3A4,AGER,MAPT,LEF,KDM4E,GRIN1,GRIN2A,GRIN2B,GRIN2C,GRIN2D,GRIN3A,GRIN3B,BLM,NPSR1}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Epigenetic regulator","Unclassified protein","Other cytosolic protein","Ion channel","Family A G protein-coupled receptor",Transferase,Reader,"Cytochrome P450",Protease,Er
aser,"Ligand-gated ion channel","Peptide receptor (family A GPCR)","Methyl-lysine/arginine binding protein","Cytochrome P450 family 3","Metallo protease","Lysine demethylase","Ionotropic glutamate rec
eptor","Glycohormone receptor","MBT domain","Cytochrome P450 family 3A","Metallo protease MAE clan","Jumonji domain-containing","NMDA receptor","Short peptide receptor (family A GPCR)","Cytochrome P45
0 3A4","Metallo protease M34 family","Neuropeptide receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","G protein-coupled receptors","Cytochrome P450","Immunoglobulin like domain containing proteins","Chromatin modifying enzymes","Glycoprotein hormone receptor
s","CYP3 family","1.14.11.- Histone demethylases","Neuropeptide S receptor"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)",Metabolism,"Immune System","Neuronal System","DNA Repair","Infectious disease","RNA Polymerase II Transcription","Metabolism of lipids","Innate Immune System
","Transmission across Chemical Synapses","DNA Double-Strand Break Repair","Leishmania infection","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","Toll-like
 Receptor Cascades","Neurotransmitter receptors and postsynaptic signal transmission","Uptake and actions of bacterial toxins","Homology Directed Repair","Leishmania parasite growth and survival","Tra
nscriptional Regulation by TP53","Biosynthesis of DHA-derived SPMs","Toll Like Receptor 5 (TLR5) Cascade","Activation of NMDA receptors and postsynaptic events","Uptake and function of anthrax toxins"
,"HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Anti-inflammatory response favouring Leishmania parasite infection","Regulation of TP53 Activity","Biosynthesis of mares
ins","MyD88 cascade initiated on plasma membrane","Post NMDA receptor activation events","HDR through Homologous Recombination (HRR)","ADORA2B mediated anti-inflammatory cytokines production","Regulat
ion of TP53 Activity through Methylation","Biosynthesis of maresin-like SPMs","TAK1 activates NFkB by phosphorylation and activation of IKKs complex","Activation of AMPK downstream of NMDARs","Homolog
ous DNA Pairing and Strand Exchange","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{}

> <broad_moa>
{"glutamate receptor agonist"}

> <synonyms>
{"quinolinic acid","Pyridine-2,3-dicarboxylic acid","Pyridine2,3dicarboxylic acid","2,3-pyridinedicarboxylic acid","2,3pyridinedicarboxylic acid",89-00-9,89009,quinolinate,339155-13-4,339155134,"Pyrid
ine-2,3-dicarboxylate","Pyridine2,3dicarboxylate",UNII-F6F0HK1URN,UNIIF6F0HK1URN,AI3-63017,AI363017,"2,3-pyridine dicarboxylic acid","2,3pyridine dicarboxylic acid","pyridine-2,3-carboxylate","pyridin
e2,3carboxylate",MFCD000,T4096,1502102,"Quinolinic acid","QUINOLINIC ACID"}

> <pdid>
PD001385

> <targets>
{}

> <classes>
{"differentiates between cerebral and forebrain NMDA receptors"}

> <pubchem_cids>
{1066}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 12 11  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9992    0.0004    0.0000 O   0  0
   11.6999    2.2500    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25073

> <plate>
PLATE 021

> <well>
C6

> <supplier_cmpd_name>
Decanoic Acid

> <ctcr_id>
12585

> <supplier_cmpd_id>
T3379

> <smiles>
CCCCCCCCCC(=O)O

> <pd_targets>
{FFAR4,FFAR1,LEF,PPARA,PPARD,PPARG,GPR84,TLR2,TSHR,ALDH1A1,SLC22A6,SLC22A8,FABP5,FABP2,FABP4,ACHE,FABP3,OR51E2,SLC22A20,ALOX15,KMT2A,MEN1,HSD17B10,FFAR3,FFAR2,RORC,AKR1B1}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Transcription factor",Protease,"Family A G protein-coupled receptor","Nuclear receptor","Toll-like and Il-1 receptors","Cysteine protease","Small molecule receptor (family
 A GPCR)","Metallo protease","Nuclear hormone receptor subfamily 1","Cysteine protease CA clan","Lipid-like ligand receptor (family A GPCR)","Metallo protease MAE clan","Nuclear hormone receptor subfa
mily 1 group C","Cysteine protease C1A family","Free fatty acid receptor","Metallo protease M34 family","Nuclear hormone receptor subfamily 1 group C member 1","Nuclear hormone receptor subfamily 1 gr
oup C member 2","Nuclear hormone receptor subfamily 1 group C member 3",Transporter,Oxidoreductase,"Electrochemical transporter","Peptide receptor (family A GPCR)","SLC superfamily of solute carriers"
,"Glycohormone receptor","SLC22 family of organic cation and anion transporters","Auxiliary transport protein","Unclassified protein","Fatty acid binding protein family",Hydrolase,"Epigenetic regulato
r",Reader,Bromodomain,"Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Nuclear hormone receptors","Catalytic receptors","Free fatty acid receptors","1C. Peroxisome proliferator-activated receptors","Orphan and other 7TM receptors
","Pattern recognition receptors","Class A Orphans","Toll-like receptor family",Transporters,"SLC superfamily of solute carriers","Glycoprotein hormone receptors","SLC22 family of organic cation and a
nion transporters","Organic anion transporters (OATs)","Other protein targets",Enzymes,"Fatty acid-binding proteins","Acetylcholine turnover","Orphan or poorly characterized SLC22 family members","Eic
osanoid turnover",Lipoxygenases,"1F. Retinoic acid-related orphans","1.-.-.- Oxidoreductases"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,Disease,"Gene expression (Transcription)","Immune System","Signaling by GPCR","Integration of energy metabolism","Infectious disease","Metabolism of lipids","The citr
ic acid (TCA) cycle and respiratory electron transport","RNA Polymerase II Transcription","Innate Immune System","GPCR ligand binding","Regulation of insulin secretion","Uptake and actions of bacteria
l toxins","Metabolism of steroids","Pyruvate metabolism and Citric Acid (TCA) cycle","Generic Transcription Pathway","Leishmania infection","Toll-like Receptor Cascades","Class A/1 (Rhodopsin-like rec
eptors)","Free fatty acids regulate insulin secretion","Uptake and function of anthrax toxins","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Pyruvate metabolism","Transcriptional Regulati
on by MECP2","Leishmania parasite growth and survival","Toll Like Receptor 2 (TLR2) Cascade","Free fatty acid receptors","Fatty Acids bound to GPR40 (FFAR1) regulate insulin secretion","Activation of 
gene expression by SREBF (SREBP)","Regulation of pyruvate dehydrogenase (PDH) complex","MECP2 regulates transcription factors","Anti-inflammatory response favouring Leishmania parasite infection","Tol
l Like Receptor TLR6:TLR2 Cascade","ADORA2B mediated anti-inflammatory cytokines production","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","Transport of small molecules","Biological oxidatio
ns","SLC-mediated transmembrane transport","Phase I - Functionalization of compounds","Transport of bile salts and organic acids","metal ions and amine compounds","Ethanol oxidation","Organic cation/a
nion/zwitterion transport","Organic anion transport","Triglyceride metabolism","Phospholipid metabolism","GPCR downstream signalling","Triglyceride catabolism","Glycerophospholipid biosynthesis","G al
pha (s) signalling events","Synthesis of PC","Olfactory Signaling Pathway","Metabolism of amino acids and derivatives","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain amino
 acid catabolism","Biosynthesis of DPA-derived SPMs","Biosynthesis of DPAn-3 SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins","Transcriptional regulation by RUNX3","RUNX3 Regulates Immu
ne Response and Cell Migration","Metabolism of steroid hormones","Pregnenolone biosynthesis"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"ECANOIC ACI","Decanoic acid","CAPRIC ACID",334-48-5,334485,"n-Decanoic acid","nDecanoic acid","n-Capric acid","nCapric acid","Decoic acid","Decylic acid","Caprinic acid","n-Decylic acid","nDecylic a
cid","Caprynic acid","n-Decoic acid","nDecoic acid","1-Nonanecarboxylic acid","1Nonanecarboxylic acid","Neo-fat 10","Neofat 10","Hexacid 1095","tert-DECANOIC ACI","tertDECANOIC ACI"}

> <pdid>
PD156167

> <targets>
{AMPA}

> <classes>
{Neuroscience}

> <pubchem_cids>
{2969}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 19 21  0  0  1  0            999 V2000
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000    3.0000    0.0000 N   0  0
    3.1884   -2.6408    0.0000 C   0  0  2  0  0  0
    4.6405   -2.9668    0.0000 O   0  0
    4.7578   -4.4622    0.0000 C   0  0  1  0  0  0
    3.3718   -5.0359    0.0000 C   0  0  2  0  0  0
    2.3980   -3.8950    0.0000 C   0  0  1  0  0  0
    0.9019   -4.0031    0.0000 O   0  0
    3.0213   -6.4943    0.0000 O   0  0
    6.0367   -5.2427    0.0000 C   0  0
    7.3541   -4.5254    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  2  1  0
  6 10  1  0
 11  1  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
 15 16  1  1
 14 17  1  1
 13 18  1  6
 18 19  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25074

> <plate>
PLATE 021

> <well>
C7

> <supplier_cmpd_name>
Tubercidin

> <ctcr_id>
11362

> <supplier_cmpd_id>
T7004

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

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

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

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

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

> <broad_targets>
.

> <broad_moa>
.

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

> <pdid>
PD046183

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

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

> <pubchem_cids>
{6245}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8926   -3.7566    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25075

> <plate>
PLATE 021

> <well>
C8

> <supplier_cmpd_name>
4-hydroxyphenylacetic acid

> <ctcr_id>
13880

> <supplier_cmpd_id>
T3743

> <smiles>
OC(=O)Cc1ccc(cc1)O

> <pd_targets>
{MTCA1,CA2,NCE103}

> <pathway_gtopdb>
{Enzyme,Lyase}

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

> <pathway_reactome>
{"Transport of small molecules","O2/CO2 exchange in erythrocytes","Erythrocytes take up carbon dioxide and release oxygen"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"HYDROXYPHENYLACETIC ACI","4-hydroxyphenylacetic acid","4hydroxyphenylacetic acid",156-38-7,156387,"2-(4-hydroxyphenyl)acetic acid","2(4hydroxyphenyl)acetic acid","p-hydroxyphenylacetic acid","phydro
xyphenylacetic acid","(4-Hydroxyphenyl)acetic acid","(4Hydroxyphenyl)acetic acid","benzeneacetic acid, 4-hydroxy-","benzeneacetic acid, 4hydroxy","4-Hydroxybenzeneacetic acid","4Hydroxybenzeneacetic a
cid",4-hydroxyphenylacetate,4hydroxyphenylacetate,(p-Hydro,(pHydro,T3743}

> <pdid>
PD065285

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{127}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 37 40  0  0  1  0            999 V2000
    6.4966    0.7465    0.0000 C   0  0
    6.4963   -0.7535    0.0000 O   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    3.8919   -5.2525    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    6.4946   -3.7543    0.0000 O   0  0
    7.7938   -3.0046    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1953    1.5031    0.0000 O   0  0
   -5.1932    3.0039    0.0000 C   0  0  2  0  0  0
   -3.8916    3.7495    0.0000 O   0  0
   -3.8864    5.2495    0.0000 C   0  0  2  0  0  0
   -2.5825    5.9927    0.0000 C   0  0
   -1.2872    5.2364    0.0000 O   0  0
   -5.1828    6.0040    0.0000 C   0  0  1  0  0  0
   -5.1777    7.5040    0.0000 O   0  0
   -6.4845    5.2584    0.0000 C   0  0  2  0  0  0
   -7.7809    6.0129    0.0000 O   0  0
   -6.4896    3.7585    0.0000 C   0  0  1  0  0  0
   -7.7913    3.0130    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1953   -1.5031    0.0000 O   0  0
   -5.1932   -3.0031    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9  3  1  0
  9 10  1  0
 10 11  1  0
  5 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 19 18  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  1
 22 23  1  0
 21 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  1
 26 28  1  0
 28 19  1  0
 28 29  1  6
 17 30  2  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 33 35  2  0
 35 15  1  0
 35 36  1  0
 36 12  1  0
 36 37  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25076

> <plate>
PLATE 021

> <well>
C9

> <supplier_cmpd_name>
Iridin

> <ctcr_id>
6882

> <supplier_cmpd_id>
T3820

> <smiles>
COc1cc(cc(O)c1OC)C2=COc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c(O)c3C2=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Iridin,491-74-7,491747,UNII-6NTS007OHQ,UNII6NTS007OHQ,Spectrum_000619,Spectrum000619,Spectrum-000619,"Spectrum 000619",SpecPlus_000143,SpecPlus000143,SpecPlus-000143,"SpecPlus 000143",Spectrum2_00019
8,Spectrum2000198,Spectrum2-000198,"Spectrum2 000198",Spectrum3_000192,Spectrum3000192,Spectrum3-000192,"Spectrum3 000192",6NTS007OHQ,CHEBI:5963,C24H26O13,"Irigenin 7-glucoside","Irigenin 7glucoside",
Spectrum4_001510,Spectrum4001510,Spectrum4-001510,"Spectrum4 001510",Spectrum5_000279,Spectrum5000279,Spectrum5-000279,"Spectrum5 000279",BSPBio_001743,BSPBio001743,BSPBio-001743,"BSPBio 001743",KBioG
R_002179,KBioGR002179,KBioGR-002179,"KBioGR 002179",KBioSS_001099,KBioSS001099,KBioSS-001099,"KBioSS 001099",SPECTRUM200793,DivK,T3820,200793,IRIDIN}

> <pdid>
PD002202

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5281777}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 20 19  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   20.7998    0.0000    0.0000 C   0  0
   22.0998    0.7500    0.0000 C   0  0
   23.3991    0.0004    0.0000 O   0  0
   22.0998    2.2500    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25077

> <plate>
PLATE 021

> <well>
C10

> <supplier_cmpd_name>
Lauric Acid

> <ctcr_id>
11355

> <supplier_cmpd_id>
T6873

> <smiles>
CCCCCCCCCCCCCCCCCC(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"stearic acid","Octadecanoic acid",57-11-4,57114,"Stearophanic acid","n-Octadecanoic acid","nOctadecanoic acid","Cetylacetic acid","Pearl stearic","Stearex Beads",Octadecansaeure,Stearinsaeure,Vanico
l,"1-Heptadecanecarboxylic acid","1Heptadecanecarboxylic acid","Century 1240","Industrene R",Glyc,T3379,T4775,T3949,T2P2923,T4855,T2908,T6873,T4903,T3946,T3947,T3945,"Decanoic Acid","Arachidic acid","
Myristic acid","Stearic acid","Tricosanoic acid","Palmitic acid","Lauric Acid","Heptadecanoic acid","Caprylic acid","Nonanoic acid","Heptanoic acid"}

> <pdid>
PD156167

> <targets>
{"Tyrosine Phosphatase 1B"}

> <classes>
{Proteases/Proteasome}

> <pubchem_cids>
{5281}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 10  9  0  0  0  0            999 V2000
    6.5000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000   -1.5000    0.0000 O   0  0
    7.7992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  3  8  1  0
  2  9  1  0
  1 10  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25078

> <plate>
PLATE 021

> <well>
C11

> <supplier_cmpd_name>
Ribitol

> <ctcr_id>
7522

> <supplier_cmpd_id>
T6640

> <smiles>
C(C(C(C(CO)O)O)O)O

> <pd_targets>
{L3MBTL1,LMNA,RORC}

> <pathway_gtopdb>
{"Epigenetic regulator","Other nuclear protein",Reader,"Methyl-lysine/arginine binding protein","MBT domain","Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear h
ormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3"}

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

> <pathway_reactome>
{"Gene expression (Transcription)","Cell Cycle","RNA Polymerase II Transcription",Mitotic,"Generic Transcription Pathway","M Phase","Transcriptional Regulation by TP53","Mitotic Metaphase and Anaphase
","Regulation of TP53 Activity","Mitotic Anaphase","Regulation of TP53 Activity through Methylation","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation","Transcription
al regulation by RUNX3","RUNX3 Regulates Immune Response and Cell Migration"}

> <broad_targets>
{}

> <broad_moa>
{"mucolytic agent"}

> <synonyms>
{xylitol,ribitol,adonitol,87-99-0,87990,Xylite,488-81-3,488813,D-Xylitol,DXylitol,Adonite,Adonit,D-ribitol,Dribitol,Eutrit,Klinit,Xyliton,Xylit,"Xylite (sugar)",Kannit,Newtol,"1,2,3,4,5-pentanepentol"
,"1,2,3,4,5pentanepentol",Xylisorb,L-ribitol,Lribitol,"(2R,3R,4S)-Pentane-1,2,3,4,5-pentaol","(2R,3R,4S)Pentane1,2,3,4,5pentaol",(2R,3S,4S)-Pentane,4S)Pentane,S2612,Ribitol}

> <pdid>
PD000463

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{6912}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 10  9  0  0  1  0            999 V2000
    5.2000   -1.5000    0.0000 N   0  0
    5.2000    0.0000    0.0000 C   0  0  2  0  0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 N   0  0
    0.0007    0.0004    0.0000 O   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 O   0  0
    7.7992    0.0004    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  2  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25079

> <plate>
PLATE 021

> <well>
D2

> <supplier_cmpd_name>
D-glutamine

> <ctcr_id>
1642

> <supplier_cmpd_id>
T6468

> <smiles>
N[C@H](CCC(N)=O)C(O)=O

> <pd_targets>
{PMP22,BLM,ALOX15,SLC1A5,GPRC6A,CTPS1,PPAT,HIF1A,CYP3A4,TSHR,LMNA}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,Transporter,"Membrane receptor",Oxidoreductase,"Family C G protein-coupled receptor",Transferase,"Transcription factor","Other nuclear protein","Cytochrome P450","Family
 A G protein-coupled receptor","Cytochrome P450 family 3","Peptide receptor (family A GPCR)","Cytochrome P450 family 3A","Glycohormone receptor","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,Receptors,"Eicosanoid turnover","G protein-coupled receptors","Peptidases and proteinases",Lipoxygenases,"Orphan and other 7TM receptors","PB: Threonine (T) Peptidases","Class C Orphans","C44
: Phosphoribosyl pyrophosphate amidotransferase","Cytochrome P450","CYP3 family","Glycoprotein hormone receptors"}

> <pathway_reactome>
{"Developmental Biology","DNA Repair",Metabolism,"Signal Transduction","Nervous system development","DNA Double-Strand Break Repair","Metabolism of lipids","Signaling by GPCR","Metabolism of nucleotid
es","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Homology Directed Repair","Biosynthesis of specialized proresolving mediators (SPMs)","GPCR downstream signalling","Interconversio
n of nucleotide di- and triphosphates","Nucleobase biosynthesis","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Biosynthesis of DPA-derived SPMs","G alpha (q) signallin
g events","Purine ribonucleoside monophosphate biosynthesis","HDR through Homologous Recombination (HRR)","Biosynthesis of DPAn-3 SPMs","Homologous DNA Pairing and Strand Exchange","Biosynthesis of DP
An-3-derived protectins and resolvins","Presynaptic phase of homologous DNA pairing and strand exchange","Cellular responses to external stimuli",Disease,"Cell Cycle","Cellular responses to stress","I
nfectious disease",Mitotic,"Cellular response to hypoxia","Leishmania infection","M Phase","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Biosynthesis of DHA-derived SPMs"
,"Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","Biosynth
esis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{CTPS1,GLUL,GPRC6A,PPAT}

> <broad_moa>
{}

> <synonyms>
{D-glutamine,Dglutamine,5959-95-5,5959955,H-D-Gln-OH,HDGlnOH,"D-2-Aminoglutaramic acid","D2Aminoglutaramic acid","(R)-2,5-diamino-5-oxopentanoic acid","(R)2,5diamino5oxopentanoic acid",L(+)-Glutamine,
L(+)Glutamine,"(2R)-2-amino-4-carbamoylbutanoic acid","(2R)2amino4carbamoylbutanoic acid","D-Glutamic acid 5-amide","DGlutamic acid 5amide",UNII-63HB36CA2Y,UNII63HB36CA2Y,D-Gln,DGln,"(2R)-2,5-diamino-
5-oxopentanoic acid","(2R)2,5diamino5oxopentanoic acid",T0326,T0326L,T6468,1500987,DL-Glutamine,L-Glutamine,"GLUTAMINE (D)"}

> <pdid>
PD001524

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{145815,6992096}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 16 14  0  0  1  0            999 V2000
   14.1999    0.3750    0.0000 *   0  0
    2.6000   -1.5000    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3011   -0.7502    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0  1  0  0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.5000    0.7500    0.0000 N   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6992    0.7496    0.0000 O   0  0
   10.3999   -1.5000    0.0000 O   0  5
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  3  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
M  CHG  1  16  -1
A    1
0.5Ca\S2+
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25080

> <plate>
PLATE 021

> <well>
D3

> <supplier_cmpd_name>
Calcium pantothenate

> <ctcr_id>
16208

> <supplier_cmpd_id>
T3551

> <smiles>
['0.5Ca\S2+'].CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Calcium pantothenate","Calcium D-pantothenate","Vitamin B5 calcium salt",HY-N0681,"D-Pantothenic acid (hemicalcium salt)","D-Pantothenic acid (hemicalcium salt)"}

> <pdid>

> <targets>
{Apoptosis,Endogenous Metabolite}

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

> <pubchem_cids>
.

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 10 10  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3032    3.7490    0.0000 O   0  0
    1.2946    3.7531    0.0000 O   0  0
    2.5981   -1.5000    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  3  7  1  1
  7  8  2  0
  7  9  1  0
  1 10  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25081

> <plate>
PLATE 021

> <well>
D4

> <supplier_cmpd_name>
Ectoine

> <ctcr_id>
13442

> <supplier_cmpd_id>
T4038

> <smiles>
C1(=N[C@@H](CCN1)C(=O)O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ectoine,96702-03-3,96702033,L-Ectoine,LEctoine,UNII-7GXZ3858RY,UNII7GXZ3858RY,"(S)-2-Methyl-3,4,5,6-tetrahydropyrimidine-4-carboxylic acid","(S)2Methyl3,4,5,6tetrahydropyrimidine4carboxylic acid",7GX
Z3858RY,"(S)-2-Methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid","(S)2Methyl1,4,5,6tetrahydropyrimidine4carboxylic acid",CHEBI:27592,(4S)-2-methyl-1,(4S)2methyl1,4,5,6-tetrahydropyrimidine-4-carb
oxyli,6tetrahydropyrimidine4carboxyli,T4038,Ectoine}

> <pdid>
PD087836

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{126041}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 13 12  0  0  0  0            999 V2000
    1.0157   -3.6164    0.0000 C   0  0
    1.6281   -2.2462    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -2.6401    0.8578    0.0000 O   0  0
   -0.7500   -1.0323    0.0000 O   0  0
    0.0000    2.7760    0.0000 O   0  0
    2.6401    0.8578    0.0000 O   0  5
    3.1202   -2.0921    0.0000 O   0  0
    1.8949   -4.8318    0.0000 O   0  0
    5.6209   -1.0279    0.0000 Na  0  3
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  3  1  0
  5  9  1  0
  4 10  1  0
  2 11  1  0
  1 12  1  0
M  CHG  2  10  -1  13   1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25082

> <plate>
PLATE 021

> <well>
D5

> <supplier_cmpd_name>
Sodium ascorbate

> <ctcr_id>
4793

> <supplier_cmpd_id>
T6674

> <smiles>
C(C(C1C(=C(C(=O)O1)O)[O-])O)O.[Na+]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"(+)-Sodium L-ascorbate;Vitamin C sodium salt;Sodium L-ascorbate","(+)Sodium Lascorbate;Vitamin C sodium salt;Sodium Lascorbate","L-Ascorbic acid, sodium salt","LAscorbic acid, sodium salt","L-Ascorb
ic acid, sodium salt (1:1)","LAscorbic acid, sodium salt (1:1)","l-Ascorbate, sodium","lAscorbate, sodium",SCHEMBL19378674,AKOS016373592,MCULE-8774510897,MCULE8774510897,7317-67-1,7317671,FT-0627703,F
T0627703,2,3-Didehydro-3-O-natrio,3Didehydro3Onatrio,T0590,S4245,"Sodium erythorbate","Sodium ascorbate"}

> <pdid>
PD052148

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{23424000}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 16 15  0  0  0  0            999 V2000
    7.7999    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8992    0.7496    0.0000 O   0  0
   15.5999   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  1  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25083

> <plate>
PLATE 021

> <well>
D6

> <supplier_cmpd_name>
Traumatic Acid

> <ctcr_id>
13246

> <supplier_cmpd_id>
T4454

> <smiles>
C(CCCCC(=O)O)CCC/C=C/C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Traumatic acid",6402-36-4,6402364,"trans-Traumatic acid","transTraumatic acid","Dodec-2-enedioic acid","Dodec2enedioic acid","trans-2-dodecenedioic acid","trans2dodecenedioic acid","2-Dodecenedioic 
acid","2Dodecenedioic acid","2E-dodecenedioic acid","2Edodecenedioic acid","(E)-dodec-2-enedioic acid","(E)dodec2enedioic acid","2-Dodecenedioic acid, (2E)-","2Dodecenedioic acid, (2E)",UNII-L7ND24937
H,UNIIL7ND24937H,TRAUMATICACID,T4454,"Traumatic Acid"}

> <pdid>
PD020635

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5283028}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  8  6  0  0  0  0            999 V2000
    7.7000    0.3750    0.0000 Na  0  3
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 O   0  5
    5.1992    0.0004    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  2  0
M  CHG  2   1   1   7  -1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25084

> <plate>
PLATE 021

> <well>
D7

> <supplier_cmpd_name>
SODIUM 2-HYDROXYBUTYRATE

> <ctcr_id>
13881

> <supplier_cmpd_id>
T4738

> <smiles>
[Na+].CCC(O)C([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ODIUM 2HYDROXYBUTYRAT","sodium 2-hydroxybutanoate","sodium 2hydroxybutanoate",5094-24-6,5094246,"Sodium 2-hydroxybutyrate","Sodium 2hydroxybutyrate","Sodium DL-2-hydroxybutyrate","Sodium DL2hydroxyb
utyrate",19054-57-0,19054570,"DL-2-Hydroxybutyric Acid Sodium Salt","DL2Hydroxybutyric Acid Sodium Salt",sodium;2-hydroxybutanoate,sodium;2hydroxybutanoate,"2-Hydroxybutyric acid sodium salt","2Hydrox
ybutyric acid sodium salt",MFCD00004565,EINECS,T4738,"SODIUM 2-HYDROXYBUTYRATE"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{23663641}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  8  8  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25085

> <plate>
PLATE 021

> <well>
D8

> <supplier_cmpd_name>
Benzylamine

> <ctcr_id>
10898

> <supplier_cmpd_id>
T4846

> <smiles>
OCC1=CC=CC=C1

> <pd_targets>
{TSHR,CYP142,ADRA2A,ADRA2B,ADRA2C,PNMT,LOXL2}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Glycohormone receptor",Enzyme,Transferase,Oxidoreductase,"Small molecule receptor (family A GPCR)","Monoa
mine receptor","Adrenergic receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Glycoprotein hormone receptors",Enzymes,"Catecholamine turnover","1.4.3.13 Lysyl oxidases"}

> <pathway_reactome>
{Disease,"Infectious disease","Leishmania infection","Leishmania parasite growth and survival","Anti-inflammatory response favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory 
cytokines production",Metabolism,"Extracellular matrix organization","Metabolism of amino acids and derivatives","Collagen formation","Metabolism of amine-derived hormones","Assembly of collagen fibri
ls and other multimeric structures","Catecholamine biosynthesis","Crosslinking of collagen fibrils"}

> <broad_targets>
{}

> <broad_moa>
{"local anesthetic"}

> <synonyms>
{"Sunmorl BK 20","benzyl alcohol",phenylmethanol,benzenemethanol,100-51-6,100516,phenylcarbinol,"Benzoyl alcohol",benzylalcohol,Benzenecarbinol,Hydroxytoluene,"Phenylmethyl alcohol",alpha-Toluenol,alp
haToluenol,(Hydroxymethyl)benzene,Phenolcarbinol,"Benzal alc",T4846,T0732,Benzylamine,"Benzyl alcohol"}

> <pdid>
PD001116

> <targets>
{ALDH}

> <classes>
{Metabolism}

> <pubchem_cids>
{244}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8926   -3.7566    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10  5  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25086

> <plate>
PLATE 021

> <well>
D9

> <supplier_cmpd_name>
Phenylacetic acid

> <ctcr_id>
12196

> <supplier_cmpd_id>
T4935

> <smiles>
OC(=O)CC1=CC=CC=C1

> <pd_targets>
{AKR1B1}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"1.-.-.- Oxidoreductases"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of steroids","Metabolism of steroid hormones","Pregnenolone biosynthesis"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"PHENYLACETIC ACID","Benzeneacetic acid","2-Phenylacetic acid","2Phenylacetic acid",103-82-2,103822,"Phenylethanoic acid","alpha-Toluic acid","alphaToluic acid","Acetic acid, phenyl-","Acetic acid, p
henyl",phenylacetate,"Benzenacetic acid","Benzylformic acid","Phenyllacetic acid","Benzylcarboxylic acid",T4935,"Phenylacetic acid"}

> <pdid>
PD008979

> <targets>
{"Human Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{999}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  6  5  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 O   0  0
    5.1992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25087

> <plate>
PLATE 021

> <well>
D10

> <supplier_cmpd_name>
Butyric  acid

> <ctcr_id>
12198

> <supplier_cmpd_id>
T3943

> <smiles>
CCCC(O)=O

> <pd_targets>
{NCE103,FFAR3,HDAC1,HDAC8,NAHY,HDAC2,HDAC3,FFAR2,SLC22A20,HCAR2}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Epigenetic regulator",Transporter,Lyase,"Family A G protein-coupled receptor",Eraser,"Electrochemical transporter","Small molecule receptor (family A GPCR)","Histone deace
tylase","SLC superfamily of solute carriers","Lipid-like ligand receptor (family A GPCR)","HDAC class I","SLC22 family of organic cation and anion transporters","Carboxylic acid receptor","Free fatty 
acid receptor","Hydroxycarboxylic acid receptor"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"G protein-coupled receptors","Chromatin modifying enzymes","SLC superfamily of solute carriers","Free fatty acid receptors","3.5.1.- Histone deacetylases (HDACs)","SLC
22 family of organic cation and anion transporters","Hydroxycarboxylic acid receptors","Orphan or poorly characterized SLC22 family members"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Cell Cycle","Gene expression (Transcription)","Signaling by GPCR","Disorders of Developmental Biology",Mitotic,"RNA Polymerase II Transcription","GPCR ligand binding","
Disorders of Nervous System Development","M Phase","Generic Transcription Pathway","Class A/1 (Rhodopsin-like receptors)","Pervasive developmental disorders","Mitotic Metaphase and Anaphase","Transcri
ptional Regulation by TP53","Free fatty acid receptors","Loss of function of MECP2 in Rett syndrome","Mitotic Anaphase","Regulation of TP53 Activity","Hydroxycarboxylic acid-binding receptors","Loss o
f MECP2 binding ability to 5mC-DNA","Separation of Sister Chromatids","Regulation of TP53 Activity through Acetylation","Loss of MECP2 binding ability to the NCoR/SMRT complex"}

> <broad_targets>
{BCHE,FFAR2,FFAR3,HDAC1,HDAC2,HDAC3,HDAC8}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{"butyric acid","butanoic acid",107-92-6,107926,"n-Butyric acid","nButyric acid","n-Butanoic acid","nButanoic acid","propylformic acid","ethylacetic acid","Butanic acid","1-propanecarboxylic acid","1p
ropanecarboxylic acid","1-Butyric acid","1Butyric acid",Buttersaeure,butanoate,"Kyselina maselna","Butyric acid (natural)",T3943,"Butyric  acid"}

> <pdid>
PD006806

> <targets>
{"Human Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{264}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  7  6  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.4992    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25089

> <plate>
PLATE 021

> <well>
E2

> <supplier_cmpd_name>
Valeric acid

> <ctcr_id>
13882

> <supplier_cmpd_id>
T4792

> <smiles>
CCCCC(O)=O

> <pd_targets>
{FFAR3,FFAR2}

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

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Free fatty acid receptors"}

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

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Valeric acid","PENTANOIC ACID","n-Valeric acid","nValeric acid",109-52-4,109524,"n-Pentanoic acid","nPentanoic acid","Valerianic acid","Propylacetic acid","1-Butanecarboxylic acid","1Butanecarboxyli
c acid","Butanecarboxylic acid","pentoic acid","Kyselina valerova","VALERIC ACID, N-","VALERIC ACID, N",normal,T4792}

> <pdid>
PD156167

> <targets>
{"Human Endogenous Metabolite",ROCK}

> <classes>
{"Metabolic Enzyme/Protease","Cell Cycle/Checkpoint"}

> <pubchem_cids>
{7991}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  5  4  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.1992    0.0004    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25090

> <plate>
PLATE 021

> <well>
E3

> <supplier_cmpd_name>
1,3-Diaminopropane

> <ctcr_id>
13160

> <supplier_cmpd_id>
T4782

> <smiles>
NCCCN

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"1,3diaminopropane","1,3-Propanediamine","1,3Propanediamine","Propane-1,3-diamine","Propane1,3diamine",Trimethylenediamine,109-76-2,109762,"1,3-Propylenediamine","1,3Propylenediamine","alpha,omega-Pr
opanediamine","alpha,omegaPropanediamine",UNII-CB3ISL56KG,UNIICB3ISL56KG,MFCD00008228,"BRN 0605277",AI3-25358,AI325358,CB3ISL56KG,H2N(CH2)3NH2,CHEBI:15725,1,3-Propane-diamin,3Propanediamin,T4782,"1,3-
Diaminopropane"}

> <pdid>
PD007650

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{428}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  6  5  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.4992    0.7496    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25091

> <plate>
PLATE 021

> <well>
E4

> <supplier_cmpd_name>
1,4-Diaminobutane

> <ctcr_id>
12206

> <supplier_cmpd_id>
T4865

> <smiles>
NCCCCN

> <pd_targets>
{NFKB1,KCNJ2,KCNJ4}

> <pathway_gtopdb>
{"Other cytosolic protein","Ion channel","Voltage-gated ion channel","Potassium channels","Inwardly rectifying potassium channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Potassium channels","Inwardly rectifying potassium channels"}

> <pathway_reactome>
{"Immune System","Neuronal System","Cytokine Signaling in Immune system","Transmission across Chemical Synapses","Signaling by Interleukins","Neurotransmitter receptors and postsynaptic signal transmi
ssion","Interleukin-1 family signaling","GABA receptor activation","Interleukin-1 signaling","GABA B receptor activation","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Activation of GABAB receptors","
Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits"}

> <broad_targets>
{MAN1B1,PLA2G2A,PLA2G2E}

> <broad_moa>
{"benzodiazepine receptor agonist","gamma hydroxybutyric acid agonist"}

> <synonyms>
{"1,4-diaminobutane","1,4diaminobutane","1,4-butanediamine","1,4butanediamine","butane-1,4-diamine","butane1,4diamine",110-60-1,110601,tetramethylenediamine,Butylenediamine,Putrescin,"1,4-Butylenediam
ine","1,4Butylenediamine",Tetramethyldiamine,"1,4-Tetramethylenediamine","1,4Tetramethylenediamine",putrescina,Putreszin,Tetramethylendiamin,UNII-V10TVZ52E,UNIIV10TVZ52E,T4865,"1,4-Diaminobutane"}

> <pdid>
PD008271

> <targets>
{"Human Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{1045}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  7  6  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 N   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25092

> <plate>
PLATE 021

> <well>
E5

> <supplier_cmpd_name>
Diethanolamine

> <ctcr_id>
13883

> <supplier_cmpd_id>
T4796

> <smiles>
OCCNCCO

> <pd_targets>
{CA5B,CA6,CA12,CA15,CA5A,CA7,CA2,CA14,LMNA,CA13,CA4,CA1,CA3,CA9,AMPC,FFP,TP53,ALDH1A1,LEF,HSD17B10,TGR}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein",Lyase,Hydrolase,Transferase,"Transcription factor",Oxidoreductase,Protease,"Metallo protease","Metallo protease MAE clan","Metallo protease M34 family"}

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

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Cell Cycle","Immune System","Cellular responses to external stimuli","Reversible hydration of carbon dioxide","O2/CO2 exchange in erythrocytes",Mitotic,"Cyt
okine Signaling in Immune system","Cellular responses to stress","Erythrocytes take up carbon dioxide and release oxygen","M Phase","Signaling by Interleukins","Cellular response to hypoxia","Mitotic 
Metaphase and Anaphase","Interleukin-12 family signaling","Regulation of gene expression by Hypoxia-inducible Factor","Mitotic Anaphase","Interleukin-12 signaling","Nuclear Envelope (NE) Reassembly","
Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","Initiation of Nuclear Envelope (NE) Reformation",Disease,"Cell Cycle Checkpoints","Biological oxidations","Infectio
us disease","G1/S DNA Damage Checkpoints","Phase I - Functionalization of compounds","Uptake and actions of bacterial toxins","p53-Dependent G1/S DNA damage checkpoint","Ethanol oxidation","Uptake and
 function of anthrax toxins","p53-Dependent G1 DNA Damage Response","Stabilization of p53","Autodegradation of the E3 ubiquitin ligase COP1","Metabolism of amino acids and derivatives","Branched-chain
 amino acid catabolism"}

> <broad_targets>
{CA14}

> <broad_moa>
{"chelating agent"}

> <synonyms>
{DIETHANOLAMINE,111-42-2,111422,"2,2'-Iminodiethanol","2,2'Iminodiethanol",Diolamine,Iminodiethanol,"2,2'-Dihydroxydiethylamine","2,2'Dihydroxydiethylamine",Bis(2-hydroxyethyl)amine,Bis(2hydroxyethyl)
amine,Diethylolamine,"Ethanol, 2,2'-iminobis-","Ethanol, 2,2'iminobis","N,N-Diethanolamine","N,NDiethanolamine",Diethanolamin,"2,2'-Iminobisethanol","2,2'Iminobisethanol",2,2'-Azanediyld,2'Azanediyld,
T4796,Diethanolamine}

> <pdid>
PD009215

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{8113}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 20 19  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   11.7013    2.2508    0.0000 C   0  0
   13.0013    3.0008    0.0000 C   0  0
   13.0028    4.5016    0.0000 C   0  0
   14.3027    5.2516    0.0000 C   0  0
   14.3042    6.7525    0.0000 C   0  0
   15.6042    7.5025    0.0000 C   0  0
   15.6056    9.0033    0.0000 C   0  0
   16.9056    9.7533    0.0000 C   0  0
   18.2041    9.0025    0.0000 O   0  0
   16.9070   11.2533    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25093

> <plate>
PLATE 021

> <well>
E6

> <supplier_cmpd_name>
Elaidic acid

> <ctcr_id>
6169

> <supplier_cmpd_id>
T4740

> <smiles>
CCCCCCCC\C=C/CCCCCCCC(O)=O

> <pd_targets>
{TERT,FABP4,CYP1A2,TOP1,F3,F7,FABP1,LOX1.1,PPARG,FAAH,FABP5,HSD17B10,KCNH2,CYP19A1,FFAR4,PPARA,PPARD,FFAR1,BLM,KMT2A,MAPT,PLD2,CYP2C19,POLB,RECQL,FTL,NFO,APEX1,NPSR1,CYP2C9,LMNA,ALOX15,GMNN,USP2,TDP1}

> <pathway_gtopdb>
{Enzyme,Transferase,"Auxiliary transport protein","Transcription factor","Ion channel","Membrane receptor","Epigenetic regulator","Other cytosolic protein","Unclassified protein","Other nuclear protei
n","Fatty acid binding protein family","Cytochrome P450",Isomerase,Protease,Oxidoreductase,"Nuclear receptor",Hydrolase,"Voltage-gated ion channel","Family A G protein-coupled receptor",Reader,"Cytoch
rome P450 family 1","Serine protease","Nuclear hormone receptor subfamily 1","Potassium channels","Cytochrome P450 family 19","Small molecule receptor (family A GPCR)",Bromodomain,"Cytochrome P450 fam
ily 2","Peptide receptor (family A GPCR)","Cysteine protease","Cytochrome P450 family 1A","Serine protease PA clan","Nuclear hormone receptor subfamily 1 group C","Voltage-gated potassium channel","Cy
tochrome P450 family 19A","Lipid-like ligand receptor (family A GPCR)","Cytochrome P450 family 2C","Short peptide receptor (family A GPCR)","Cysteine protease CA clan","Cytochrome P450 1A1","Serine pr
otease S1A subfamily","Nuclear hormone receptor subfamily 1 group C member 3","Cytochrome P450 19A1","Free fatty acid receptor","Nuclear hormone receptor subfamily 1 group C member 1","Nuclear hormone
 receptor subfamily 1 group C member 2","Cytochrome P450 2C19","Neuropeptide receptor","Cytochrome P450 2C9","Cysteine protease C1A family","Cysteine protease C19 family"}

> <pathway_chembl>
{"Other protein targets",Enzymes,Receptors,"Ion channels","Fatty acid-binding proteins","Cytochrome P450","DNA topoisomerases","Nuclear hormone receptors","Endocannabinoid turnover","Voltage-gated ion
 channels","G protein-coupled receptors","Chromatin modifying enzymes","Glycerophospholipid turnover","Eicosanoid turnover","Peptidases and proteinases","CYP1 family","1C. Peroxisome proliferator-acti
vated receptors","<i>N</i>-Acylethanolamine turnover","Potassium channels",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","Free fatty acid receptors","2.1.1.43 Histone methyltransferases (HMTs)","Phosph
atidylcholine-specific phospholipase D","CYP2 family: drug metabolising subset","Neuropeptide S receptor",Lipoxygenases,"CA: Cysteine (C) Peptidases","Voltage-gated potassium channels","C19: Ubiquitin
-specific protease"}

> <pathway_reactome>
{"Cell Cycle","Chromosome Maintenance","Telomere Maintenance","Extension of Telomeres","Telomere Extension By Telomerase",Metabolism,"Metabolism of proteins","Gene expression (Transcription)","Muscle 
contraction","Signal Transduction","DNA Repair","Neuronal System","Vesicle-mediated transport",Disease,"Metabolism of lipids","Biological oxidations","Post-translational protein modification","RNA Pol
ymerase II Transcription","Metabolism of amino acids and derivatives","Cardiac conduction","Signaling by GPCR","The citric acid (TCA) cycle and respiratory electron transport","Integration of energy m
etabolism","DNA Double-Strand Break Repair","Signaling by Receptor Tyrosine Kinases","Transmission across Chemical Synapses","Base Excision Repair","Membrane Trafficking","Infectious disease",Mitotic,
"Triglyceride metabolism","Phase I - Functionalization of compounds",SUMOylation,"Regulation of lipid metabolism by PPARalpha","Generic Transcription Pathway","Fatty acid metabolism","Branched-chain a
mino acid catabolism","Phase 3 - rapid repolarisation","GPCR ligand binding","Metabolism of steroids","Pyruvate metabolism and Citric Acid (TCA) cycle","Regulation of insulin secretion","Homology Dire
cted Repair","Signaling by NTRKs","Neurotransmitter receptors and postsynaptic signal transmission","Phospholipid metabolism","Resolution of Abasic Sites (AP sites)","trans-Golgi Network Vesicle Buddi
ng","Leishmania infection","M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","Mitotic G1 phase and G1/S transition","Triglyceride catabolism","Cytochrome P450 - arranged by substra
te type","SUMO E3 ligases SUMOylate target proteins","PPARA activates gene expression","Transcriptional Regulation by MECP2","Arachidonic acid metabolism","Class A/1 (Rhodopsin-like receptors)","Regul
ation of cholesterol biosynthesis by SREBP (SREBF)","Pyruvate metabolism","Free fatty acids regulate insulin secretion","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","S
ignaling by NTRK1 (TRKA)","Transcriptional regulation by RUNX1","Activation of NMDA receptors and postsynaptic events","Glycerophospholipid biosynthesis","Resolution of AP sites via the multiple-nucle
otide patch replacement pathway","Golgi Associated Vesicle Biogenesis","Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","Biosynthesis of DPA-derived SPMs","G1/S Transition","
Transcriptional Regulation by TP53",Xenobiotics,"SUMOylation of DNA replication proteins","MECP2 regulates transcription factors","Endogenous sterols","Free fatty acid receptors","Activation of gene e
xpression by SREBF (SREBP)","Regulation of pyruvate dehydrogenase (PDH) complex","Fatty Acids bound to GPR40 (FFAR1) regulate insulin secretion","HDR through Homologous Recombination (HRR)","Nuclear E
vents (kinase and transcription factor activation)","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Post NMDA receptor activation events","Synthesis of PA","PC
NA-Dependent Long Patch Base Excision Repair","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","Biosynthesis of DPAn-3 SPMs","Activation of the pre-replicative c
omplex","Regulation of TP53 Activity","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Homologous DNA Pairing and Strand Exchange","NGF-stimulated transcription","Activation of AMPK
 downstream of NMDARs","CYP2E1 reactions","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Biosynthesis of DPAn-3-derived protectins and resolvins","Regula
tion of TP53 Expression and Degradation","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation","Nonhomolo
gous End-Joining (NHEJ)"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"oleic acid",112-80-1,112801,"cis-9-Octadecenoic acid","cis9Octadecenoic acid","(Z)-Octadec-9-enoic acid","(Z)Octadec9enoic acid","cis-Oleic acid","cisOleic acid",oleate,"Elaidoic acid","Glycon wo","
Wecoline OO","Pamolyn 100","Glycon RO",Metaupon,Oelsauere,"Vopcolene 27","Groco 5l","Groco 2","Groco 4","Groco 6",T,T4867,T4740,T4870,T4944,T4872,T2O2668,NSC9856,"NSC 9856","Erucic acid","Elaidic acid
","Petroselinic acid","Nervonic acid","Palmitoleic acid","Oleic acid","K 52"}

> <pdid>
PD060379

> <targets>
{Endogenous Metabolite,PI3K}

> <classes>
{Metabolic Enzyme/Protease,PI3K/Akt/mTOR}

> <pubchem_cids>
{445639}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 20 19  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   11.7013    2.2508    0.0000 C   0  0
   13.0013    3.0008    0.0000 C   0  0
   13.0028    4.5016    0.0000 C   0  0
   14.3027    5.2516    0.0000 C   0  0
   14.3042    6.7525    0.0000 C   0  0
   15.6042    7.5025    0.0000 C   0  0
   15.6056    9.0033    0.0000 C   0  0
   16.9056    9.7533    0.0000 C   0  0
   18.2041    9.0025    0.0000 O   0  0
   16.9070   11.2533    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25094

> <plate>
PLATE 021

> <well>
E7

> <supplier_cmpd_name>
Erucic acid

> <ctcr_id>
6169

> <supplier_cmpd_id>
T4867

> <smiles>
CCCCCCCC\C=C/CCCCCCCC(O)=O

> <pd_targets>
{TERT,FABP4,CYP1A2,TOP1,F3,F7,FABP1,LOX1.1,PPARG,FAAH,FABP5,HSD17B10,KCNH2,CYP19A1,FFAR4,PPARA,PPARD,FFAR1,BLM,KMT2A,MAPT,PLD2,CYP2C19,POLB,RECQL,FTL,NFO,APEX1,NPSR1,CYP2C9,LMNA,ALOX15,GMNN,USP2,TDP1}

> <pathway_gtopdb>
{Enzyme,Transferase,"Auxiliary transport protein","Transcription factor","Ion channel","Membrane receptor","Epigenetic regulator","Other cytosolic protein","Unclassified protein","Other nuclear protei
n","Fatty acid binding protein family","Cytochrome P450",Isomerase,Protease,Oxidoreductase,"Nuclear receptor",Hydrolase,"Voltage-gated ion channel","Family A G protein-coupled receptor",Reader,"Cytoch
rome P450 family 1","Serine protease","Nuclear hormone receptor subfamily 1","Potassium channels","Cytochrome P450 family 19","Small molecule receptor (family A GPCR)",Bromodomain,"Cytochrome P450 fam
ily 2","Peptide receptor (family A GPCR)","Cysteine protease","Cytochrome P450 family 1A","Serine protease PA clan","Nuclear hormone receptor subfamily 1 group C","Voltage-gated potassium channel","Cy
tochrome P450 family 19A","Lipid-like ligand receptor (family A GPCR)","Cytochrome P450 family 2C","Short peptide receptor (family A GPCR)","Cysteine protease CA clan","Cytochrome P450 1A1","Serine pr
otease S1A subfamily","Nuclear hormone receptor subfamily 1 group C member 3","Cytochrome P450 19A1","Free fatty acid receptor","Nuclear hormone receptor subfamily 1 group C member 1","Nuclear hormone
 receptor subfamily 1 group C member 2","Cytochrome P450 2C19","Neuropeptide receptor","Cytochrome P450 2C9","Cysteine protease C1A family","Cysteine protease C19 family"}

> <pathway_chembl>
{"Other protein targets",Enzymes,Receptors,"Ion channels","Fatty acid-binding proteins","Cytochrome P450","DNA topoisomerases","Nuclear hormone receptors","Endocannabinoid turnover","Voltage-gated ion
 channels","G protein-coupled receptors","Chromatin modifying enzymes","Glycerophospholipid turnover","Eicosanoid turnover","Peptidases and proteinases","CYP1 family","1C. Peroxisome proliferator-acti
vated receptors","<i>N</i>-Acylethanolamine turnover","Potassium channels",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","Free fatty acid receptors","2.1.1.43 Histone methyltransferases (HMTs)","Phosph
atidylcholine-specific phospholipase D","CYP2 family: drug metabolising subset","Neuropeptide S receptor",Lipoxygenases,"CA: Cysteine (C) Peptidases","Voltage-gated potassium channels","C19: Ubiquitin
-specific protease"}

> <pathway_reactome>
{"Cell Cycle","Chromosome Maintenance","Telomere Maintenance","Extension of Telomeres","Telomere Extension By Telomerase",Metabolism,"Metabolism of proteins","Gene expression (Transcription)","Muscle 
contraction","Signal Transduction","DNA Repair","Neuronal System","Vesicle-mediated transport",Disease,"Metabolism of lipids","Biological oxidations","Post-translational protein modification","RNA Pol
ymerase II Transcription","Metabolism of amino acids and derivatives","Cardiac conduction","Signaling by GPCR","The citric acid (TCA) cycle and respiratory electron transport","Integration of energy m
etabolism","DNA Double-Strand Break Repair","Signaling by Receptor Tyrosine Kinases","Transmission across Chemical Synapses","Base Excision Repair","Membrane Trafficking","Infectious disease",Mitotic,
"Triglyceride metabolism","Phase I - Functionalization of compounds",SUMOylation,"Regulation of lipid metabolism by PPARalpha","Generic Transcription Pathway","Fatty acid metabolism","Branched-chain a
mino acid catabolism","Phase 3 - rapid repolarisation","GPCR ligand binding","Metabolism of steroids","Pyruvate metabolism and Citric Acid (TCA) cycle","Regulation of insulin secretion","Homology Dire
cted Repair","Signaling by NTRKs","Neurotransmitter receptors and postsynaptic signal transmission","Phospholipid metabolism","Resolution of Abasic Sites (AP sites)","trans-Golgi Network Vesicle Buddi
ng","Leishmania infection","M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","Mitotic G1 phase and G1/S transition","Triglyceride catabolism","Cytochrome P450 - arranged by substra
te type","SUMO E3 ligases SUMOylate target proteins","PPARA activates gene expression","Transcriptional Regulation by MECP2","Arachidonic acid metabolism","Class A/1 (Rhodopsin-like receptors)","Regul
ation of cholesterol biosynthesis by SREBP (SREBF)","Pyruvate metabolism","Free fatty acids regulate insulin secretion","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","S
ignaling by NTRK1 (TRKA)","Transcriptional regulation by RUNX1","Activation of NMDA receptors and postsynaptic events","Glycerophospholipid biosynthesis","Resolution of AP sites via the multiple-nucle
otide patch replacement pathway","Golgi Associated Vesicle Biogenesis","Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","Biosynthesis of DPA-derived SPMs","G1/S Transition","
Transcriptional Regulation by TP53",Xenobiotics,"SUMOylation of DNA replication proteins","MECP2 regulates transcription factors","Endogenous sterols","Free fatty acid receptors","Activation of gene e
xpression by SREBF (SREBP)","Regulation of pyruvate dehydrogenase (PDH) complex","Fatty Acids bound to GPR40 (FFAR1) regulate insulin secretion","HDR through Homologous Recombination (HRR)","Nuclear E
vents (kinase and transcription factor activation)","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Post NMDA receptor activation events","Synthesis of PA","PC
NA-Dependent Long Patch Base Excision Repair","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","Biosynthesis of DPAn-3 SPMs","Activation of the pre-replicative c
omplex","Regulation of TP53 Activity","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Homologous DNA Pairing and Strand Exchange","NGF-stimulated transcription","Activation of AMPK
 downstream of NMDARs","CYP2E1 reactions","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Biosynthesis of DPAn-3-derived protectins and resolvins","Regula
tion of TP53 Expression and Degradation","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation","Nonhomolo
gous End-Joining (NHEJ)"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"oleic acid",112-80-1,112801,"cis-9-Octadecenoic acid","cis9Octadecenoic acid","(Z)-Octadec-9-enoic acid","(Z)Octadec9enoic acid","cis-Oleic acid","cisOleic acid",oleate,"Elaidoic acid","Glycon wo","
Wecoline OO","Pamolyn 100","Glycon RO",Metaupon,Oelsauere,"Vopcolene 27","Groco 5l","Groco 2","Groco 4","Groco 6",T,T4867,T4740,T4870,T4944,T4872,T2O2668,NSC9856,"NSC 9856","Erucic acid","Elaidic acid
","Petroselinic acid","Nervonic acid","Palmitoleic acid","Oleic acid","K 52"}

> <pdid>
PD060379

> <targets>
{Endogenous Metabolite,PI3K}

> <classes>
{Metabolic Enzyme/Protease,PI3K/Akt/mTOR}

> <pubchem_cids>
{445639}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  8  8  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  2  1  0
  7  8  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25095

> <plate>
PLATE 021

> <well>
E8

> <supplier_cmpd_name>
Pyrocatechol

> <ctcr_id>
13061

> <supplier_cmpd_id>
T4847

> <smiles>
OC1=CC=CC=C1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{pyrocatechol,catechol,120-80-9,120809,"1,2-dihydroxybenzene","1,2dihydroxybenzene","1,2-benzenediol","1,2benzenediol","benzene-1,2-diol","benzene1,2diol",pyrocatechin,2-hydroxyphenol,2hydroxyphenol,o
-Benzenediol,oBenzenediol,o-Dihydroxybenzene,oDihydroxybenzene,Pyrocatechine,o-Dioxybenzene,oDioxybenzene,o-Hydroquinone,oHydroquinone,o-Hydroxyphenol,oHydroxyphenol,o-Phenylenediol,oPhenylenediol,"Ox
yphenic ac",T4847,Pyrocatechol}

> <pdid>
PD002773

> <targets>
{"hydroxyl radical (OH) scavenging activity"}

> <classes>
{Others}

> <pubchem_cids>
{289}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  6  6  0  0  0  0            999 V2000
    1.6317   -2.2458    0.0000 O   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25096

> <plate>
PLATE 021

> <well>
E9

> <supplier_cmpd_name>
Cyclopentanone

> <ctcr_id>
12214

> <supplier_cmpd_id>
T4800

> <smiles>
O=C1CCCC1

> <pd_targets>
{ALDH1A1,TRIM24,TRIM33}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase,"Epigenetic regulator",Reader,Bromodomain}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Enzymatic bromodomain-containing proteins","TIF1 family"}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Ethanol oxidation",Disease,"Gene expression (Transcription)","Diseases of signal transduction by growth factor receptors
 and second messengers","RNA Polymerase II Transcription","Signaling by FGFR in disease","Generic Transcription Pathway","Signaling by FGFR1 in disease","Transcriptional activity of SMAD2/SMAD3:SMAD4 
heterotrimer","FGFR1 mutant receptor activation","Downregulation of SMAD2/3:SMAD4 transcriptional activity","Signaling by cytosolic FGFR1 fusion mutants"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CYCLOPENTANONE,120-92-3,120923,"Adipic ketone",Ketocyclopentane,Ketopentamethylene,Dumasin,Adipinketon,cyclopentan-1-one,cyclopentan1one,cyclopentanon,oxocyclopentane,"NSC 4122",UNII-220W81TN3S,UNII2
20W81TN3S,cyclopentyloxy,CHEMBL18620,CHEBI:16486,220W81TN3S,MFCD00001409,DSSTox,T4800,Cyclopentanone}

> <pdid>
PD008182

> <targets>
{"Human Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{8452}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 10  9  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 N   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6992    0.7496    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25097

> <plate>
PLATE 021

> <well>
E10

> <supplier_cmpd_name>
Spermidine

> <ctcr_id>
12223

> <supplier_cmpd_id>
T4893

> <smiles>
NCCCCNCCCN

> <pd_targets>
{RECQL,UBE2N,MAPT,PMP22,CA4,CA5B,CA12,THPO,CYP1A2,CA14,CA2,CA9,CA7,CA6,CA13,KCNJ2,TRPM4,HSD17B10,CA15,CASP2,GRIN1,CA5A,CYP2C19,TRPM7,GRIN2A,GRIN2B,GRIN2C,GRIN2D,GRIN3A,GRIN3B,CHRM1,FFP,TRPM5,CASR,KCNJ
4,LMNA,CA1,CYP2C9,CA3,MTOR}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Unclassified protein","Ion channel","Membrane receptor",Aminoacyltransferase,Lyase,"Cytochrome P450","Voltage-gated ion channel",Oxidoreductase,Protease,"Ligand-gate
d ion channel","Family A G protein-coupled receptor",Transferase,"Family C G protein-coupled receptor","Cytochrome P450 family 1","Potassium channels","Transient receptor potential channel","Cysteine 
protease","Ionotropic glutamate receptor","Cytochrome P450 family 2","Small molecule receptor (family A GPCR)","Ion receptor (family C GPCR)","Cytochrome P450 family 1A","Inwardly rectifying potassium
 channel","Cysteine protease CD clan","NMDA receptor","Cytochrome P450 family 2C","Monoamine receptor","Calcium sensing receptor","Cytochrome P450 1A1","Cysteine protease C14 family","Cytochrome P450 
2C19","Acetylcholine receptor","Other nuclear protein",Kinase,"Protein Kinase","Atypical protein kinase group","Cytochrome P450 2C9","Atypical protein kinase PIKK family","Atypical protein kinase FRAP
 subfamily"}

> <pathway_chembl>
{Enzymes,"Ion channels",Receptors,"Carbonic anhydrases","Cytochrome P450","Voltage-gated ion channels","Peptidases and proteinases","Ligand-gated ion channels","Kinases (EC 2.7.x.x)","G protein-couple
d receptors","CYP1 family","Potassium channels","Transient Receptor Potential channels","CD: Cysteine (C) Peptidases","Ionotropic glutamate receptors","CYP2 family: drug metabolising subset",Atypical,
"Acetylcholine receptors (muscarinic)","Calcium-sensing receptor","Inwardly rectifying potassium channels","C14: Caspase","Alpha kinase family","ChaK subfamily","Phosphatidyl inositol 3' kinase-relate
d kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Immune System","Neuronal System","Developmental Biology","Transport of small molecules",Metabolism,Hemostasis,"Cellular responses to external stimuli","Gene expression (Transcription)","Signal Trans
duction","Innate Immune System","Transmission across Chemical Synapses","Nervous system development","O2/CO2 exchange in erythrocytes","Reversible hydration of carbon dioxide","Platelet activation","s
ignaling and aggregation","Biological oxidations","Cellular responses to stress","Ion channel transport","Metabolism of amino acids and derivatives","RNA Polymerase II Transcription","Signaling by GPC
R","Toll-like Receptor Cascades","Neurotransmitter receptors and postsynaptic signal transmission","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Erythrocytes take up carbon dioxide
 and release oxygen","Platelet Aggregation (Plug Formation)","Phase I - Functionalization of compounds","Cellular response to hypoxia","Stimuli-sensing channels","Branched-chain amino acid catabolism"
,"Generic Transcription Pathway","GPCR ligand binding","GPCR downstream signalling","Toll Like Receptor 4 (TLR4) Cascade","Activation of NMDA receptors and postsynaptic events","Cytochrome P450 - arra
nged by substrate type","Regulation of gene expression by Hypoxia-inducible Factor","GABA receptor activation","TRP channels","Transcriptional Regulation by TP53","Class A/1 (Rhodopsin-like receptors)
","G alpha (i) signalling events","MyD88-independent TLR4 cascade","Post NMDA receptor activation events",Xenobiotics,"GABA B receptor activation","TP53 Regulates Transcription of Cell Death Genes","A
mine ligand-binding receptors","TRIF(TICAM1)-mediated TLR4 signaling","Activation of AMPK downstream of NMDARs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Activation of GABAB 
receptors","TP53 Regulates Transcription of Caspase Activators and Caspases","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","CYP2E1 reactions","Muscarinic acetylcho
line receptors","IKK complex recruitment mediated by RIP1","Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits","Ras activation upon Ca2+ influx through NMDA receptor","Cell Cycle",Mi
totic,"Cytokine Signaling in Immune system","M Phase","Signaling by Interleukins","Mitotic Metaphase and Anaphase","Interleukin-12 family signaling","Mitotic Anaphase","Interleukin-12 signaling","Regu
lation of TP53 Activity","Nuclear Envelope (NE) Reassembly","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","Regulation of TP53 Expression and Degradation","Initia
tion of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation"}

> <broad_targets>
{CA14,CA4,CA6,CA9,CASR,GRIN1,GRIN2A,KCNJ4,ODC1,SMOX,SMS,TRPM4,TRPM5}

> <broad_moa>
{}

> <synonyms>
{spermidine,124-20-9,124209,"1,5,10-Triazadecane","1,5,10Triazadecane",4-Azaoctamethylenediamine,4Azaoctamethylenediamine,Spermidin,"4-Azaoctane-1,8-diamine","4Azaoctane1,8diamine","N1-(3-Aminopropyl)
butane-1,4-diamine","N1(3Aminopropyl)butane1,4diamine","N-(3-aminopropyl)butane-1,4-diamine","N(3aminopropyl)butane1,4diamine","1,4-Butanediamine, N-(3-aminopropyl)-","1,4Butanediamine, N(3aminopropyl
)",1,8-Diamino-4-azaoctan,8Diamino4azaoctan,T4893,Spermidine}

> <pdid>
PD000288

> <targets>
{Human Endogenous Metabolite,Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{1102}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 23 25  0  0  1  0            999 V2000
    5.5882    5.6605    0.0000 O   0  0
    4.4475    4.6864    0.0000 C   0  0  2  0  0  0
    2.9890    5.0368    0.0000 C   0  0  1  0  0  0
    2.4187    6.4223    0.0000 C   0  0
    3.3342    7.6115    0.0000 O   0  0
    2.7629    8.9993    0.0000 P   0  0
    1.2761    9.1979    0.0000 O   0  0
    2.1912   10.3862    0.0000 O   0  0
    3.6779   10.1880    0.0000 O   0  0
    2.2051    3.7579    0.0000 O   0  0
    3.1884    2.6409    0.0000 C   0  0  2  0  0  0
    4.5650    3.1911    0.0000 C   0  0  2  0  0  0
    5.8390    2.3993    0.0000 O   0  0
    2.7248    1.2135    0.0000 N   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  2  0
  3 10  1  0
 10 11  1  0
 11 12  1  0
 12  2  1  0
 12 13  1  1
 11 14  1  6
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 14  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  1  0
 22 17  1  0
 22 23  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25098

> <plate>
PLATE 021

> <well>
E11

> <supplier_cmpd_name>
INOSINIC ACID

> <ctcr_id>
12225

> <supplier_cmpd_id>
T4685

> <smiles>
O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CNC2=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Inosinic acid","5'-inosinic acid","5'inosinic acid","inosine 5'-monophosphate","inosine 5'monophosphate","inosine monophosphate",131-99-7,131997,5'-IMP,5'IMP,IMP,"inosine 5'-phosphate","inosine 5'ph
osphate",INOSINE-5'-MONOPHOSPHATE,INOSINE5'MONOPHOSPHATE,"5'-inosine monophosphate","5'inosine monophosphate",5'-inosinate,5'inosinate,"Polyinosinic acid",Inosine-5'-monophosphori,Inosine5'monophospho
ri,T4685,"INOSINIC ACID"}

> <pdid>

> <targets>
{"Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{135398640}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 12 10  0  0  0  0            999 V2000
   11.5999    0.3750    0.0000 Cl  0  0
    0.0007    0.0004    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 N   0  0
    7.7999    0.0000    0.0000 C   0  0
    7.7999   -1.5000    0.0000 O   0  0
    9.0992    0.7496    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25099

> <plate>
PLATE 021

> <well>
F2

> <supplier_cmpd_name>
DL-5-Hydroxylysine hydrochloride

> <ctcr_id>
13122

> <supplier_cmpd_id>
T4937

> <smiles>
Cl.NCC(O)CCC(N)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{320498,13204-98-3,13204983,"2,6-Diamino-5-hydroxyhexanoic acid hydrochloride","2,6Diamino5hydroxyhexanoic acid hydrochloride","DL-5-Hydroxylysine hydrochloride","DL5Hydroxylysine hydrochloride","5-Hy
droxy-DL-lysine hydrochloride","5HydroxyDLlysine hydrochloride","H-DL-Hyl-OH . HCl","HDLHylOH . HCl","DL-5-Hydroxylysine (hydrochloride)","DL5Hydroxylysine (hydrochloride)","H-DL-delta-Hydroxy-DL-Lys-
OH HCl","HDLdeltaHydroxyDLLysOH HCl",MFCD00012878,H-DL-,HDL,T4937}

> <pdid>
PD099025

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{2724399}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  7  6  0  0  0  0            999 V2000
    2.6000   -1.5000    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 N   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 O   0  0
    5.1992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  5  7  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25100

> <plate>
PLATE 021

> <well>
F3

> <supplier_cmpd_name>
DL-3-AMINOISOBUTYRIC ACID

> <ctcr_id>
12227

> <supplier_cmpd_id>
T4887

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

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"L3AMINOISOBUTYRIC ACI","dl-3-Aminoisobutyric acid","dl3Aminoisobutyric acid","3-amino-2-methylpropanoic acid","3amino2methylpropanoic acid",144-90-1,144901,"3-Aminoisobutyric acid","3Aminoisobutyric
 acid",10569-72-9,10569729,"Propanoic acid, 3-amino-2-methyl-","Propanoic acid, 3amino2methyl","dl-beta-Aminoisobutyric acid","dlbetaAminoisobutyric acid","beta-Aminoisobutyric acid","betaAminoisobuty
ric acid",3-Aminoisobutanoate,3Aminoisobutanoate,dl-3-,dl3,T4887,"DL-3-AMINOISOBUTYRIC ACID"}

> <pdid>
PD007259

> <targets>
{"Human Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{64956}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  9  6  0  0  0  0            999 V2000
   12.7999    0.3750    0.0000 Cl  0  0
   10.2999    0.3750    0.0000 Cl  0  0
    0.0007    0.0004    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7992    0.0004    0.0000 N   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25101

> <plate>
PLATE 021

> <well>
F4

> <supplier_cmpd_name>
Cadaverine dihydrochloride

> <ctcr_id>
13884

> <supplier_cmpd_id>
T4895

> <smiles>
Cl.Cl.NCCCCCN

> <pd_targets>
{CA6,CA14,CA4,CA1,CA13,CA7,CA2,CA12,CA15,CA3,CA5B,CA5A,CA9}

> <pathway_gtopdb>
{Enzyme,Lyase}

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

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Immune System","Cellular responses to external stimuli","Reversible hydration of carbon dioxide","O2/CO2 exchange in erythrocytes","Cytokine Signaling in Im
mune system","Cellular responses to stress","Erythrocytes take up carbon dioxide and release oxygen","Signaling by Interleukins","Cellular response to hypoxia","Interleukin-12 family signaling","Regul
ation of gene expression by Hypoxia-inducible Factor","Interleukin-12 signaling","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{1476-39-7,1476397,"Cadaverine dihydrochloride","1,5-Diaminopentane dihydrochloride","1,5Diaminopentane dihydrochloride","pentane-1,5-diamine dihydrochloride","pentane1,5diamine dihydrochloride","1,5-
Pentanediamine, dihydrochloride","1,5Pentanediamine, dihydrochloride","1,5-Pentanediamine, hydrochloride (1:2)","1,5Pentanediamine, hydrochloride (1:2)",pentane-1,pentane1,5-diamine;dihydrochlo,5diami
ne;dihydrochlo,T4895}

> <pdid>
PD006298

> <targets>
{"Human Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{80282}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 27 25  0  0  1  0            999 V2000
   10.0987    1.8320    0.0000 Na  0  3
    7.5987    1.8320    0.0000 Na  0  3
    5.0987    1.8320    0.0000 Na  0  3
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -2.5987    1.5004    0.0000 C   0  0  1  0  0  0
   -2.7390    2.9810    0.0000 C   0  0
   -4.2067    3.2905    0.0000 C   0  0  2  0  0  0
   -4.8190    4.6599    0.0000 O   0  0
   -4.9546    1.9903    0.0000 C   0  0  1  0  0  0
   -6.4447    1.8344    0.0000 C   0  0
   -7.3271    3.0485    0.0000 O   0  0
   -8.8198    2.8923    0.0000 P   0  0
   -9.4301    1.5221    0.0000 O   0  5
   -7.9385    1.6785    0.0000 O   0  0
   -9.7021    4.1064    0.0000 O   0  0
  -11.1948    3.9502    0.0000 P   0  0
  -11.8051    2.5800    0.0000 O   0  5
  -12.6866    3.7935    0.0000 O   0  5
  -12.0766    5.1636    0.0000 O   0  0
   -3.9492    0.8772    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  6
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  2  0
 13 24  1  0
 24  9  1  0
  8 25  1  0
 25 26  2  0
 25 27  1  0
 27  5  2  0
M  CHG  6   1   1   2   1   3   1  17  -1  21  -1  22  -1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25102

> <plate>
PLATE 021

> <well>
F5

> <supplier_cmpd_name>
2'-Deoxycytidine-5'-diphosphate trisodiu

> <ctcr_id>
12230

> <supplier_cmpd_id>
T4972

> <smiles>
[Na+].[Na+].[Na+].Nc1ccn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O2)c(=O)n1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{5115132,"2'-Deoxycytidine-5'-diphosphate trisodium salt","2'Deoxycytidine5'diphosphate trisodium salt",151151-32-5,151151325,"Trisodium 2'-deoxy-5'-O-((phosphonatooxy)phosphinato)cytidine","Trisodium
 2'deoxy5'O((phosphonatooxy)phosphinato)cytidine","2'-Deoxycytidine-5'-diphosphate, trisodiuM salt","2'Deoxycytidine5'diphosphate, trisodiuM salt",DTXSID40747487,HG1133,MFCD00080333,VZ21753,"2'-deoxyc
ytidine 5'-diph","2'deoxycytidine 5'diph",T4972,"2'-Deoxycytidine-5'-diphosphate trisodiu"}

> <pdid>

> <targets>
{"Human Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{71315445}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 26 27  0  0  1  0            999 V2000
    5.5608   -2.8298    0.0000 C   0  0
    5.2526   -1.3618    0.0000 C   0  0
    6.2524   -0.2436    0.0000 C   0  0
    7.7433   -0.3919    0.0000 C   0  0
    8.6194    0.8266    0.0000 C   0  0
   10.1129    0.6780    0.0000 O   0  0
   10.9891    1.8965    0.0000 P   0  0  2  0  0  0
   10.3718    3.2636    0.0000 O   0  0
   11.6063    0.5294    0.0000 O   0  0
   12.4825    1.7480    0.0000 O   0  0
   13.3587    2.9665    0.0000 P   0  0
   12.7414    4.3336    0.0000 O   0  0
   14.2338    4.1847    0.0000 O   0  0
   14.8513    2.8180    0.0000 O   0  0
    5.4979    1.0528    0.0000 S   0  0
    4.0317    0.7359    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  3
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  2  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
  3 15  1  0
 15 16  1  0
 16 17  2  3
 17  2  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 24 25  2  3
 25 19  1  0
 25 26  1  0
M  CHG  1  17   1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25104

> <plate>
PLATE 021

> <well>
F7

> <supplier_cmpd_name>
Thiamine pyrophosphate

> <ctcr_id>
12231

> <supplier_cmpd_id>
T4874

> <smiles>
CC1=C(CCO[P@](O)(=O)OP(O)(O)=O)SC=[N+]1CC1=CN=C(C)N=C1N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{cocarboxylase,"thiamine diphosphate","thiamin pyrophosphate","thiamin diphosphate",ThPP,"thiamine(1+) diphosphate",ThDP,CHEBI:9532,thiamine-pyrophosphate,thiaminepyrophosphate,136-08-3,136083,thiamin
e-PPi,thiaminePPi,thiamin-PPi,thiaminPPi,UNII-Q57971654Y,UNIIQ57971654Y,NCGC00160617-01,NCGC0016061701,Q57971654Y,T4874,"Thiamine pyrophosphate"}

> <pdid>
PD014806

> <targets>
{"Human Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{1132}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 13 13  0  0  0  0            999 V2000
    5.1937   -3.0093    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2570    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
 12 13  2  3
 13  7  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25105

> <plate>
PLATE 021

> <well>
F8

> <supplier_cmpd_name>
4-Hydroxyphenylpyruvic acid

> <ctcr_id>
12232

> <supplier_cmpd_id>
T4858

> <smiles>
OC(=O)C(=O)CC1=CC=C(O)C=C1

> <pd_targets>
{SLC22A6,SLC22A20}

> <pathway_gtopdb>
{Transporter,"Electrochemical transporter","SLC superfamily of solute carriers","SLC22 family of organic cation and anion transporters"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC22 family of organic cation and anion transporters","Organic anion transporters (OATs)","Orphan or poorly characterized SLC22 family members"}

> <pathway_reactome>
{"Transport of small molecules","SLC-mediated transmembrane transport","Transport of bile salts and organic acids","metal ions and amine compounds","Organic cation/anion/zwitterion transport","Organic
 anion transport"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"HYDROXYPHENYLPYRUVIC ACI","4-Hydroxyphenylpyruvic acid","4Hydroxyphenylpyruvic acid",156-39-8,156398,"3-(4-Hydroxyphenyl)-2-oxopropanoic acid","3(4Hydroxyphenyl)2oxopropanoic acid",Testacid,"p-Hydro
xyphenylpyruvic acid","pHydroxyphenylpyruvic acid",4-hydroxyphenylpyruvate,4hydroxyphenylpyruvate,"3-(4-Hydroxyphenyl)pyruvic acid","3(4Hydroxyphenyl)pyruvic acid",Testacide,"(P-HYDROXYPHENYL)PYRUVIC 
ACID","(PHYDROXYPHENYL)PYRUVIC ACID",3-(p,3(p,T4858}

> <pdid>
PD005526

> <targets>
{"Human Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{979}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 16 12  0  0  0  0            999 V2000
   16.5999    0.3750    0.0000 O   0  0
   14.0999    0.3750    0.0000 Na  0  3
   11.5999    0.3750    0.0000 Na  0  3
    3.9000    2.2500    0.0000 C   0  0
    3.9000    0.7500    0.0000 N   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 O   0  5
    0.0007    0.0004    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 N   0  0
    6.5000    0.7500    0.0000 N   0  0
    7.7999    0.0000    0.0000 P   0  0
    9.0989   -0.7502    0.0000 O   0  0
    7.7999   -1.5000    0.0000 O   0  5
    9.0992    0.7496    0.0000 O   0  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  5 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  2  0
M  CHG  4   2   1   3   1   8  -1  15  -1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25107

> <plate>
PLATE 021

> <well>
F10

> <supplier_cmpd_name>
Phosphocreatine disodium salt hydrate

> <ctcr_id>
13130

> <supplier_cmpd_id>
T4888

> <smiles>
O.[Na+].[Na+].CN(CC([O-])=O)C(=N)NP(O)([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{933365,19333-65-4,19333654,T4888,"Phosphocreatine disodium salt hydrate"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{138113730}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 32 35  0  0  1  0            999 V2000
    1.4024   -1.7446    0.0000 H   0  0
    1.2990   -0.7500    0.0000 C   0  0
    2.7140   -1.2135    0.0000 C   0  0
    3.5957    0.0000    0.0000 C   0  0
    2.7140    1.2135    0.0000 C   0  0  2  0  0  0
    3.1751    2.6391    0.0000 C   0  0  2  0  0  0
    4.6419    2.9526    0.0000 C   0  0
    2.1699    3.7537    0.0000 C   0  0
    2.6317    5.1817    0.0000 C   0  0
    1.6266    6.2962    0.0000 C   0  0
    2.0883    7.7243    0.0000 C   0  0
    2.5505    9.1513    0.0000 C   0  0
    3.5552    8.0378    0.0000 C   0  0
    1.0837    8.8382    0.0000 O   0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    1.4540    2.2420    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.1651   -0.2500    0.0000 H   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.8660   -2.0000    0.0000 H   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0  1  0  0  0
   -6.4952   -3.7500    0.0000 O   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
   -2.5981   -0.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  5 15  1  0
 15  2  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21  2  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  1  0
 27 28  1  1
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 19  1  0
 31 25  1  0
 31 32  1  1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25109

> <plate>
PLATE 021

> <well>
G2

> <supplier_cmpd_name>
25-Hydroxycholesterol

> <ctcr_id>
13464

> <supplier_cmpd_id>
T4717

> <smiles>
[H]C12CC[C@H]([C@H](C)CCCC(C)(C)O)[C@@]1(C)CCC1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C

> <pd_targets>
{NR1H3,GPR183,RORC,HMGCR,SREBF2,CRYAB,NPC1L1}

> <pathway_gtopdb>
{"Transcription factor","Membrane receptor",Enzyme,"Unclassified protein","Other membrane protein","Nuclear receptor","Family A G protein-coupled receptor",Oxidoreductase,"Nuclear hormone receptor sub
family 1","Nuclear hormone receptor subfamily 1 group H","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group H member 3","Nuclear hormone receptor subfamily 1 gr
oup F member 3"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Nuclear hormone receptors","G protein-coupled receptors","Lanosterol biosynthesis pathway","SLC superfamily of solute carriers","1H. Liver X receptor-like receptors","
Orphan and other 7TM receptors","1F. Retinoic acid-related orphans","SLC65 NPC-type cholesterol transporters","Class A Orphans"}

> <pathway_reactome>
{"Metabolism of proteins","Signal Transduction","Gene expression (Transcription)",Metabolism,"Cellular responses to external stimuli","Digestion and absorption","Post-translational protein modificatio
n","Signaling by GPCR","RNA Polymerase II Transcription","Metabolism of lipids","Cellular responses to stress","Intestinal absorption",SUMOylation,"GPCR downstream signalling","Generic Transcription P
athway","Metabolism of steroids","Cellular response to heat stress","Intestinal lipid absorption","SUMO E3 ligases SUMOylate target proteins","G alpha (i) signalling events","Transcriptional regulatio
n by RUNX3","Regulation of cholesterol biosynthesis by SREBP (SREBF)","HSF1-dependent transactivation","SUMOylation of intracellular receptors","RUNX3 Regulates Immune Response and Cell Migration","Ac
tivation of gene expression by SREBF (SREBP)"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{5HYDROXYCHOLESTERO,25-hydroxy-cholesterol,25hydroxycholesterol,25-Hydroxycholest-5-en-3-ol,25Hydroxycholest5en3ol,5-cholestene-3beta-25-diol,5cholestene3beta25diol,cholest-5-en-3beta-25-diol,cholest5
en3beta25diol,"Cholest-5-ene-3-b,25-diol","Cholest5ene3b,25diol",cholest-5-ene-3beta-25-diol,cholest5ene3beta25diol,"Cholest-5-ene-3-beta,25-diol","Cholest5ene3beta,25diol",(beta)-cholest-5-ene-3-25-d
iol,(beta)cholest5ene325diol,T4717,25-Hydroxycholesterol}

> <pdid>
PD005887

> <targets>
{other,"HMG-CoA Reductase"}

> <classes>
{Immunology/Inflammation,Metabolism}

> <pubchem_cids>
{53477807}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 25 24  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   20.7998    0.0000    0.0000 C   0  0
   22.0998    0.7500    0.0000 C   0  0
   23.3998    0.0000    0.0000 C   0  0
   24.6998    0.7500    0.0000 C   0  0
   25.9998    0.0000    0.0000 C   0  0
   27.2998    0.7500    0.0000 C   0  0
   28.5998    0.0000    0.0000 C   0  0
   28.5998   -1.5000    0.0000 O   0  0
   29.8991    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25110

> <plate>
PLATE 021

> <well>
G3

> <supplier_cmpd_name>
Tricosanoic acid

> <ctcr_id>
12237

> <supplier_cmpd_id>
T4855

> <smiles>
CCCCCCCCCCCCCCCCCCCCCCC(O)=O

> <pd_targets>
{FFAR4,FFAR1,LEF,PPARA,PPARD,PPARG,GPR84,TLR2,TSHR,ALDH1A1,SLC22A6,SLC22A8,FABP5,FABP2,FABP4,ACHE,FABP3,OR51E2,SLC22A20,ALOX15,KMT2A,MEN1,HSD17B10,FFAR3,FFAR2,RORC,AKR1B1}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Transcription factor",Protease,"Family A G protein-coupled receptor","Nuclear receptor","Toll-like and Il-1 receptors","Cysteine protease","Small molecule receptor (family
 A GPCR)","Metallo protease","Nuclear hormone receptor subfamily 1","Cysteine protease CA clan","Lipid-like ligand receptor (family A GPCR)","Metallo protease MAE clan","Nuclear hormone receptor subfa
mily 1 group C","Cysteine protease C1A family","Free fatty acid receptor","Metallo protease M34 family","Nuclear hormone receptor subfamily 1 group C member 1","Nuclear hormone receptor subfamily 1 gr
oup C member 2","Nuclear hormone receptor subfamily 1 group C member 3",Transporter,Oxidoreductase,"Electrochemical transporter","Peptide receptor (family A GPCR)","SLC superfamily of solute carriers"
,"Glycohormone receptor","SLC22 family of organic cation and anion transporters","Auxiliary transport protein","Unclassified protein","Fatty acid binding protein family",Hydrolase,"Epigenetic regulato
r",Reader,Bromodomain,"Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Nuclear hormone receptors","Catalytic receptors","Free fatty acid receptors","1C. Peroxisome proliferator-activated receptors","Orphan and other 7TM receptors
","Pattern recognition receptors","Class A Orphans","Toll-like receptor family",Transporters,"SLC superfamily of solute carriers","Glycoprotein hormone receptors","SLC22 family of organic cation and a
nion transporters","Organic anion transporters (OATs)","Other protein targets",Enzymes,"Fatty acid-binding proteins","Acetylcholine turnover","Orphan or poorly characterized SLC22 family members","Eic
osanoid turnover",Lipoxygenases,"1F. Retinoic acid-related orphans","1.-.-.- Oxidoreductases"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,Disease,"Gene expression (Transcription)","Immune System","Signaling by GPCR","Integration of energy metabolism","Infectious disease","Metabolism of lipids","The citr
ic acid (TCA) cycle and respiratory electron transport","RNA Polymerase II Transcription","Innate Immune System","GPCR ligand binding","Regulation of insulin secretion","Uptake and actions of bacteria
l toxins","Metabolism of steroids","Pyruvate metabolism and Citric Acid (TCA) cycle","Generic Transcription Pathway","Leishmania infection","Toll-like Receptor Cascades","Class A/1 (Rhodopsin-like rec
eptors)","Free fatty acids regulate insulin secretion","Uptake and function of anthrax toxins","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Pyruvate metabolism","Transcriptional Regulati
on by MECP2","Leishmania parasite growth and survival","Toll Like Receptor 2 (TLR2) Cascade","Free fatty acid receptors","Fatty Acids bound to GPR40 (FFAR1) regulate insulin secretion","Activation of 
gene expression by SREBF (SREBP)","Regulation of pyruvate dehydrogenase (PDH) complex","MECP2 regulates transcription factors","Anti-inflammatory response favouring Leishmania parasite infection","Tol
l Like Receptor TLR6:TLR2 Cascade","ADORA2B mediated anti-inflammatory cytokines production","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","Transport of small molecules","Biological oxidatio
ns","SLC-mediated transmembrane transport","Phase I - Functionalization of compounds","Transport of bile salts and organic acids","metal ions and amine compounds","Ethanol oxidation","Organic cation/a
nion/zwitterion transport","Organic anion transport","Triglyceride metabolism","Phospholipid metabolism","GPCR downstream signalling","Triglyceride catabolism","Glycerophospholipid biosynthesis","G al
pha (s) signalling events","Synthesis of PC","Olfactory Signaling Pathway","Metabolism of amino acids and derivatives","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain amino
 acid catabolism","Biosynthesis of DPA-derived SPMs","Biosynthesis of DPAn-3 SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins","Transcriptional regulation by RUNX3","RUNX3 Regulates Immu
ne Response and Cell Migration","Metabolism of steroid hormones","Pregnenolone biosynthesis"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"RICOSANOIC ACI","TRICOSANOIC ACID",2433-96-7,2433967,"n-Tricosanoic acid","nTricosanoic acid","Tricosylic acid",UNII-MUC9A0MS6V,UNIIMUC9A0MS6V,MUC9A0MS6V,22FA,CHEBI:42394,MFCD00002808,F23,C23:0,TRIC
OSANOICACID,"1-Tricosanoic acid","1Tricosanoic acid",n-Tricosanoate,nTricosanoate,"EINECS 219-419-7","EINECS 2194197",ACMC-1CR37,ACMC1CR37,SCHEMBL250860,CHEMB}

> <pdid>
PD156167

> <targets>
{"Human Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{17085}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 14 12  0  0  1  0            999 V2000
    7.5987    0.0016    0.0000 Cl  0  5
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0031    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
    5.0987    0.0016    0.0000 H   0  3
  3  2  1  6
  3  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  1  0
  7 10  1  0
 10 11  1  6
 10 12  1  0
 12  3  1  0
 12 13  1  1
M  CHG  2   1  -1  14   1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25111

> <plate>
PLATE 021

> <well>
G4

> <supplier_cmpd_name>
D-(+)-ALLOSE

> <ctcr_id>
4298

> <supplier_cmpd_id>
T4869

> <smiles>
[Cl-].N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O.[H+]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{IL1B}

> <broad_moa>
{"glycosylated protein precursor"}

> <synonyms>
{"glu-cosamine hydrochloride","glucosamine hydrochloride","3h-glucosamine hydrochloride","3hglucosamine hydrochloride",SCHEMBL21212,SPECTRUM1500316,HMS1920B13,Pharmakon1600-01500316,Pharmakon160001500
316,CCG-39600,CCG39600,NSC757051,NSC-757051,T4869,T4884,T0591,T0887,T4812,T0592,1500316,D-(+)-ALLOSE,±-D-Glucose,Alpha-D-galactose,D(+)-Glucose,D-Mannose,Mannose,"GLUCOSAMINE HYDROCHLORIDE"}

> <pdid>
PD159046

> <targets>
{Endogenous Metabolite}

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

> <pubchem_cids>
{9859210,11031243}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 15 15  0  0  0  0            999 V2000
    4.9133   -2.7175    0.0000 K   0  3
    1.2443   -5.8182    0.0000 O   0  5
   -0.2234   -5.5086    0.0000 S   0  0
   -1.2250   -6.6252    0.0000 O   0  0
    0.2425   -6.9344    0.0000 O   0  0
   -0.6890   -4.0818    0.0000 O   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  3  5  2  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  7  1  0
 15 10  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25112

> <plate>
PLATE 021

> <well>
G5

> <supplier_cmpd_name>
Indoxyl sulfate potassium salt

> <ctcr_id>
11870

> <supplier_cmpd_id>
T4938

> <smiles>
[K+].[O-]S(=O)(=O)Oc1c[nH]c2ccccc12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"potassium 1H-indol-3-yl sulfate","potassium 1Hindol3yl sulfate",2642-37-7,2642377,"Indican (urinary)","3-Indoxyl sulfate potassium salt","3Indoxyl sulfate potassium salt","Indoxyl sulfate potassium 
salt","Potassium indoxyl sulfate",UNII-567HMW942W,UNII567HMW942W,"Urinary indican","potassium;1H-indol-3-yl sul","potassium;1Hindol3yl sul",T4938}

> <pdid>

> <targets>
{AhR}

> <classes>
{Metabolism}

> <pubchem_cids>
{5177095}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 25 23  0  0  0  0            999 V2000
   19.9825    0.1318    0.0000 O   0  0
   17.4825    0.1318    0.0000 O   0  0
   14.9825    0.1318    0.0000 Cl  0  5
    5.5608   -2.8298    0.0000 C   0  0
    5.2526   -1.3618    0.0000 C   0  0
    6.2524   -0.2436    0.0000 C   0  0
    7.7433   -0.3919    0.0000 C   0  0
    8.6194    0.8266    0.0000 C   0  0
   10.1129    0.6780    0.0000 O   0  0
   10.9891    1.8965    0.0000 P   0  0
   10.3718    3.2636    0.0000 O   0  0
   11.8642    3.1148    0.0000 O   0  0
   12.4817    1.7480    0.0000 O   0  0
    5.4979    1.0528    0.0000 S   0  0
    4.0317    0.7359    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  3
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  2  0
  6 14  1  0
 14 15  1  0
 15 16  2  0
 16  5  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 18  1  0
 24 25  1  0
M  CHG  2   3  -1  16   1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25113

> <plate>
PLATE 021

> <well>
G6

> <supplier_cmpd_name>
Thiamine monophosphate chloride dihydrat

> <ctcr_id>
12952

> <supplier_cmpd_id>
T4925

> <smiles>
O.O.[Cl-].Cc1c(CCOP(O)(O)=O)sc[n+]1Cc1cnc(C)nc1N

> <pd_targets>
{ACHE,THIB}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{Enzymes,"Acetylcholine turnover"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Phospholipid metabolism","Glycerophospholipid biosynthesis","Synthesis of PC"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Sineurina,273724-21-3,273724213,"Thiamine phosphate","Thiamine monophosphate chloride dihydrate","Thiamine monophosphate (chloride) (dihydrate)",532-40-1,532401,C12H18N4O4PS.Cl.2H2O,7783AH,MFCD000634
73,FT-0701037,FT0701037,"THIAMINE MONOPHOSPHATE CHLORIDE*DIHYDRAT E",J-01,J01,T4925,"Thiamine monophosphate chloride dihydrat"}

> <pdid>
PD013995

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{91886578}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  7  6  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 O   0  0
    5.1992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25114

> <plate>
PLATE 021

> <well>
G7

> <supplier_cmpd_name>
3-Hydroxybutyric acid

> <ctcr_id>
12120

> <supplier_cmpd_id>
T4947

> <smiles>
CC(O)CC(O)=O

> <pd_targets>
{AMPC,HCAR2}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Hydrolase,"Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Carboxylic acid receptor","Hydroxycarboxylic acid receptor"}

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

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

> <broad_targets>
{HCAR2}

> <broad_moa>
{}

> <synonyms>
{"HYDROXYBUTYRIC ACI","3-hydroxybutyric acid","3hydroxybutyric acid","3-hydroxybutanoic acid","3hydroxybutanoic acid",300-85-6,300856,"Butanoic acid, 3-hydroxy-","Butanoic acid, 3hydroxy","beta-Hydrox
ybutyric acid","betaHydroxybutyric acid","DL-beta-Hydroxybutyric acid","DLbetaHydroxybutyric acid",beta-Hydroxybuttersaeure,betaHydroxybuttersaeure,"3 HBA",3-Hydroxybuttersaeure,3Hydroxybuttersaeure,"
beta-Hydroxy-n-butyric acid","betaHydroxynbutyric acid",625,T4947,"3-Hydroxybutyric acid"}

> <pdid>
PD048557

> <targets>
{"Human Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{441}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 10  9  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 N   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    7.7999   -1.5000    0.0000 O   0  0
    9.0992    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25115

> <plate>
PLATE 021

> <well>
G8

> <supplier_cmpd_name>
4-ACETAMIDOBUTYRIC ACID

> <ctcr_id>
12122

> <supplier_cmpd_id>
T4728

> <smiles>
CC(=O)NCCCC(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ACETAMIDOBUTYRIC ACI","4-Acetamidobutyric acid","4Acetamidobutyric acid","4-acetamidobutanoic acid","4acetamidobutanoic acid",3025-96-5,3025965,"4-(Acetylamino)butanoic acid","4(Acetylamino)butanoic
 acid","N-Acetyl-4-aminobutyric acid","NAcetyl4aminobutyric acid","N-Acetyl-4-aminobutanoic acid","NAcetyl4aminobutanoic acid",4-Acetamidobutanoate,4Acetamidobutanoate,"Butanoic acid, 4-(acetylamino)-
","Butanoic acid, 4(acetylamino)",N-Acetyl-gamma-am,NAcetylgammaam,T4728,"4-ACETAMIDOBUTYRIC ACID"}

> <pdid>
PD063936

> <targets>
{"Human Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{18189}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 11 10  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 O   0  0
    7.7999    0.0000    0.0000 C   0  0
    7.7999   -1.5000    0.0000 O   0  0
    9.0992    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25116

> <plate>
PLATE 021

> <well>
G9

> <supplier_cmpd_name>
2-Oxoadipic acid

> <ctcr_id>
12124

> <supplier_cmpd_id>
T4921

> <smiles>
OC(=O)CCCC(=O)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"OXOADIPIC ACI","2-Oxoadipic acid","2Oxoadipic acid","2-Oxohexanedioic acid","2Oxohexanedioic acid",2-oxoadipate,2oxoadipate,"alpha-Ketoadipic acid","alphaKetoadipic acid",3184-35-8,3184358,"Oxoadipi
c acid","2-Oxo-hexanedioic acid",2-ketoadipate,2ketoadipate,"2-Ketoadipic acid","2Ketoadipic acid","alpha-Oxoadipic acid","alphaOxoadipic acid","Hexanedioic acid, 2-oxo-","Hexanedioic acid, 2oxo",Oxoa
dipate,2-keto-ad,2ketoad,T4921}

> <pdid>
PD050354

> <targets>
{"Human Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{71}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  9  8  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.4992    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25117

> <plate>
PLATE 021

> <well>
G10

> <supplier_cmpd_name>
Oxaloacetic acid

> <ctcr_id>
12126

> <supplier_cmpd_id>
T4862

> <smiles>
OC(=O)CC(=O)C(O)=O

> <pd_targets>
{NAHY}

> <pathway_gtopdb>
{}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"oxalacetic acid","oxaloacetic acid",328-42-7,328427,"2-Oxosuccinic acid","2Oxosuccinic acid","2-Oxobutanedioic acid","2Oxobutanedioic acid",oxaloacetate,"Ketosuccinic acid","Oxosuccinic acid","Oxobu
tanedioic acid","2-Ketosuccinic acid","2Ketosuccinic acid","Butanedioic acid, oxo-","Butanedioic acid, oxo","Oxalacetic acetic",But,T4862,"Oxaloacetic acid"}

> <pdid>
PD048333

> <targets>
{Human Endogenous Metabolite,Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{970}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 12 12  0  0  1  0            999 V2000
    1.6317   -2.2458    0.0000 C   0  0
    0.7500   -1.0323    0.0000 N   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 N   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -2.6394    0.8543    0.0000 C   0  0
   -3.7533   -0.1515    0.0000 C   0  0  2  0  0  0
   -3.4388   -1.6182    0.0000 N   0  0
   -5.1816    0.3093    0.0000 C   0  0
   -5.4961    1.7759    0.0000 O   0  0
   -6.2949   -0.6960    0.0000 O   0  0
   -0.7500   -1.0323    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
  9 11  2  0
  5 12  2  3
 12  2  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25118

> <plate>
PLATE 021

> <well>
G11

> <supplier_cmpd_name>
1-Methyl-L-histidine

> <ctcr_id>
12134

> <supplier_cmpd_id>
T4934

> <smiles>
CN1C=NC(C[C@H](N)C(O)=O)=C1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{METHYLLHISTIDIN,1-Methyl-L-histidine,1MethylLhistidine,1-Methylhistidine,1Methylhistidine,332-80-9,332809,pi-methylhistidine,pimethylhistidine,N1-Methyl-L-histidine,N1MethylLhistidine,L-1-Methylhisti
dine,L1Methylhistidine,H-His(1-Me)-OH,HHis(1Me)OH,"(S)-2-Amino-3-(1-methyl-1H-imidazol-4-yl)propanoic acid","(S)2Amino3(1methyl1Himidazol4yl)propanoic acid","1 methylhistidine",N(tele)-methyl-L-histid
ine,N(tele)methylLhistidine,1-Met,1Met,T4934}

> <pdid>
PD006927

> <targets>
{"Human Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{92105}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 11  9  0  0  0  0            999 V2000
    6.6321   -1.0100    0.0000 Cl  0  0
    4.1321   -1.0100    0.0000 Cl  0  0
    1.6317   -2.2458    0.0000 C   0  0
    0.7500   -1.0323    0.0000 N   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 N   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6332   -2.2426    0.0000 C   0  0
   -3.1255   -2.0835    0.0000 C   0  0
   -4.0097   -3.2952    0.0000 N   0  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  4  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25119

> <plate>
PLATE 021

> <well>
H2

> <supplier_cmpd_name>
3-Methylhistamine dihydrochloride

> <ctcr_id>
13886

> <supplier_cmpd_id>
T4940

> <smiles>
Cl.Cl.Cn1cncc1CCN

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{647547,36475-47-5,36475475,"3-Methylhistamine dihydrochloride","3Methylhistamine dihydrochloride","2-(1-Methyl-1H-imidazol-5-yl)ethanamine dihydrochloride","2(1Methyl1Himidazol5yl)ethanamine dihydroc
hloride","3-Methylhistamine (dihydrochloride)","3Methylhistamine (dihydrochloride)","2-(1-methyl-1H-imidazol-5-yl)ethan-1-amine dihydrochloride","2(1methyl1Himidazol5yl)ethan1amine dihydrochloride",2-
(3-methylimidazol-4-yl)ethanamine;dihy,2(3methylimidazol4yl)ethanamine;dihy,T4940}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{16219689}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 20 19  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   11.7013    2.2508    0.0000 C   0  0
   13.0013    3.0008    0.0000 C   0  0
   13.0028    4.5016    0.0000 C   0  0
   14.3027    5.2516    0.0000 C   0  0
   14.3042    6.7525    0.0000 C   0  0
   15.6042    7.5025    0.0000 C   0  0
   15.6056    9.0033    0.0000 C   0  0
   16.9056    9.7533    0.0000 C   0  0
   18.2041    9.0025    0.0000 O   0  0
   16.9070   11.2533    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25120

> <plate>
PLATE 021

> <well>
H3

> <supplier_cmpd_name>
Palmitoleic acid

> <ctcr_id>
6169

> <supplier_cmpd_id>
T4872

> <smiles>
CCCCCCCC\C=C/CCCCCCCC(O)=O

> <pd_targets>
{TERT,FABP4,CYP1A2,TOP1,F3,F7,FABP1,LOX1.1,PPARG,FAAH,FABP5,HSD17B10,KCNH2,CYP19A1,FFAR4,PPARA,PPARD,FFAR1,BLM,KMT2A,MAPT,PLD2,CYP2C19,POLB,RECQL,FTL,NFO,APEX1,NPSR1,CYP2C9,LMNA,ALOX15,GMNN,USP2,TDP1}

> <pathway_gtopdb>
{Enzyme,Transferase,"Auxiliary transport protein","Transcription factor","Ion channel","Membrane receptor","Epigenetic regulator","Other cytosolic protein","Unclassified protein","Other nuclear protei
n","Fatty acid binding protein family","Cytochrome P450",Isomerase,Protease,Oxidoreductase,"Nuclear receptor",Hydrolase,"Voltage-gated ion channel","Family A G protein-coupled receptor",Reader,"Cytoch
rome P450 family 1","Serine protease","Nuclear hormone receptor subfamily 1","Potassium channels","Cytochrome P450 family 19","Small molecule receptor (family A GPCR)",Bromodomain,"Cytochrome P450 fam
ily 2","Peptide receptor (family A GPCR)","Cysteine protease","Cytochrome P450 family 1A","Serine protease PA clan","Nuclear hormone receptor subfamily 1 group C","Voltage-gated potassium channel","Cy
tochrome P450 family 19A","Lipid-like ligand receptor (family A GPCR)","Cytochrome P450 family 2C","Short peptide receptor (family A GPCR)","Cysteine protease CA clan","Cytochrome P450 1A1","Serine pr
otease S1A subfamily","Nuclear hormone receptor subfamily 1 group C member 3","Cytochrome P450 19A1","Free fatty acid receptor","Nuclear hormone receptor subfamily 1 group C member 1","Nuclear hormone
 receptor subfamily 1 group C member 2","Cytochrome P450 2C19","Neuropeptide receptor","Cytochrome P450 2C9","Cysteine protease C1A family","Cysteine protease C19 family"}

> <pathway_chembl>
{"Other protein targets",Enzymes,Receptors,"Ion channels","Fatty acid-binding proteins","Cytochrome P450","DNA topoisomerases","Nuclear hormone receptors","Endocannabinoid turnover","Voltage-gated ion
 channels","G protein-coupled receptors","Chromatin modifying enzymes","Glycerophospholipid turnover","Eicosanoid turnover","Peptidases and proteinases","CYP1 family","1C. Peroxisome proliferator-acti
vated receptors","<i>N</i>-Acylethanolamine turnover","Potassium channels",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","Free fatty acid receptors","2.1.1.43 Histone methyltransferases (HMTs)","Phosph
atidylcholine-specific phospholipase D","CYP2 family: drug metabolising subset","Neuropeptide S receptor",Lipoxygenases,"CA: Cysteine (C) Peptidases","Voltage-gated potassium channels","C19: Ubiquitin
-specific protease"}

> <pathway_reactome>
{"Cell Cycle","Chromosome Maintenance","Telomere Maintenance","Extension of Telomeres","Telomere Extension By Telomerase",Metabolism,"Metabolism of proteins","Gene expression (Transcription)","Muscle 
contraction","Signal Transduction","DNA Repair","Neuronal System","Vesicle-mediated transport",Disease,"Metabolism of lipids","Biological oxidations","Post-translational protein modification","RNA Pol
ymerase II Transcription","Metabolism of amino acids and derivatives","Cardiac conduction","Signaling by GPCR","The citric acid (TCA) cycle and respiratory electron transport","Integration of energy m
etabolism","DNA Double-Strand Break Repair","Signaling by Receptor Tyrosine Kinases","Transmission across Chemical Synapses","Base Excision Repair","Membrane Trafficking","Infectious disease",Mitotic,
"Triglyceride metabolism","Phase I - Functionalization of compounds",SUMOylation,"Regulation of lipid metabolism by PPARalpha","Generic Transcription Pathway","Fatty acid metabolism","Branched-chain a
mino acid catabolism","Phase 3 - rapid repolarisation","GPCR ligand binding","Metabolism of steroids","Pyruvate metabolism and Citric Acid (TCA) cycle","Regulation of insulin secretion","Homology Dire
cted Repair","Signaling by NTRKs","Neurotransmitter receptors and postsynaptic signal transmission","Phospholipid metabolism","Resolution of Abasic Sites (AP sites)","trans-Golgi Network Vesicle Buddi
ng","Leishmania infection","M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","Mitotic G1 phase and G1/S transition","Triglyceride catabolism","Cytochrome P450 - arranged by substra
te type","SUMO E3 ligases SUMOylate target proteins","PPARA activates gene expression","Transcriptional Regulation by MECP2","Arachidonic acid metabolism","Class A/1 (Rhodopsin-like receptors)","Regul
ation of cholesterol biosynthesis by SREBP (SREBF)","Pyruvate metabolism","Free fatty acids regulate insulin secretion","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","S
ignaling by NTRK1 (TRKA)","Transcriptional regulation by RUNX1","Activation of NMDA receptors and postsynaptic events","Glycerophospholipid biosynthesis","Resolution of AP sites via the multiple-nucle
otide patch replacement pathway","Golgi Associated Vesicle Biogenesis","Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","Biosynthesis of DPA-derived SPMs","G1/S Transition","
Transcriptional Regulation by TP53",Xenobiotics,"SUMOylation of DNA replication proteins","MECP2 regulates transcription factors","Endogenous sterols","Free fatty acid receptors","Activation of gene e
xpression by SREBF (SREBP)","Regulation of pyruvate dehydrogenase (PDH) complex","Fatty Acids bound to GPR40 (FFAR1) regulate insulin secretion","HDR through Homologous Recombination (HRR)","Nuclear E
vents (kinase and transcription factor activation)","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Post NMDA receptor activation events","Synthesis of PA","PC
NA-Dependent Long Patch Base Excision Repair","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","Biosynthesis of DPAn-3 SPMs","Activation of the pre-replicative c
omplex","Regulation of TP53 Activity","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Homologous DNA Pairing and Strand Exchange","NGF-stimulated transcription","Activation of AMPK
 downstream of NMDARs","CYP2E1 reactions","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Biosynthesis of DPAn-3-derived protectins and resolvins","Regula
tion of TP53 Expression and Degradation","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation","Nonhomolo
gous End-Joining (NHEJ)"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"oleic acid",112-80-1,112801,"cis-9-Octadecenoic acid","cis9Octadecenoic acid","(Z)-Octadec-9-enoic acid","(Z)Octadec9enoic acid","cis-Oleic acid","cisOleic acid",oleate,"Elaidoic acid","Glycon wo","
Wecoline OO","Pamolyn 100","Glycon RO",Metaupon,Oelsauere,"Vopcolene 27","Groco 5l","Groco 2","Groco 4","Groco 6",T,T4867,T4740,T4870,T4944,T4872,T2O2668,NSC9856,"NSC 9856","Erucic acid","Elaidic acid
","Petroselinic acid","Nervonic acid","Palmitoleic acid","Oleic acid","K 52"}

> <pdid>
PD060379

> <targets>
{Endogenous Metabolite,PI3K}

> <classes>
{Metabolic Enzyme/Protease,PI3K/Akt/mTOR}

> <pubchem_cids>
{445639}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 12 11  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2014   -1.5008    0.0000 C   0  0
    3.9028   -2.2516    0.0000 O   0  0
    6.5007   -2.2504    0.0000 O   0  0
    3.9031    2.2508    0.0000 C   0  0
    2.6053    3.0031    0.0000 O   0  0
    5.2032    2.9990    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  5 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25121

> <plate>
PLATE 021

> <well>
H4

> <supplier_cmpd_name>
trans-Aconitic acid

> <ctcr_id>
6312

> <supplier_cmpd_id>
T4861

> <smiles>
OC(=O)C\C(=C/C(O)=O)C(O)=O

> <pd_targets>
{KDM4E,TSHR,ALD}

> <pathway_gtopdb>
{"Epigenetic regulator","Membrane receptor",Enzyme,Eraser,"Family A G protein-coupled receptor","Lysine demethylase","Peptide receptor (family A GPCR)","Jumonji domain-containing","Glycohormone recept
or"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","G protein-coupled receptors","1.14.11.- Histone demethylases","Glycoprotein hormone receptors"}

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

> <broad_targets>
{ACO2}

> <broad_moa>
{}

> <synonyms>
{"trans-Aconitic acid","transAconitic acid",4023-65-8,4023658,trans-Aconitate,transAconitate,"(E)-prop-1-ene-1,2,3-tricarboxylic acid","(E)prop1ene1,2,3tricarboxylic acid","(E)-1-Propene-1,2,3-tricarb
oxylic acid","(E)1Propene1,2,3tricarboxylic acid","ACONITIC ACID","(E)-Aconitic acid","(E)Aconitic acid","ACONITIC ACID, TRANS","trans Aconitic acid",UNII-7DB37960CW,UNII7DB37960CW,(1E)-prop-,(1E)prop
,T4861,310001}

> <pdid>
PD001974

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{444212}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 11  9  0  0  0  0            999 V2000
    9.0000    0.3750    0.0000 K   0  3
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 C   0  0
    3.9000    0.7500    0.0000 O   0  0
    5.2000    0.0000    0.0000 P   0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.4989   -0.7502    0.0000 O   0  5
    6.4992    0.7496    0.0000 O   0  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  2  0
M  CHG  2   1   1  10  -1
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25123

> <plate>
PLATE 021

> <well>
H6

> <supplier_cmpd_name>
Phospho(enol)pyruvic acid monopotassium

> <ctcr_id>
12956

> <supplier_cmpd_id>
T4898

> <smiles>
[K+].OC(=O)C(=C)OP(O)([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{26507,4265-07-0,4265070,"Potassium 1-carboxyvinyl hydrogenphosphate","Potassium 1carboxyvinyl hydrogenphosphate","PHOSPHOENOLPYRUVIC ACID MONOPOTASSIUM SALT","Phospho(enol)pyruvic acid monopotassium 
salt",MFCD00044476,"phosphoenolpyruvate potassium salt","2-Propenoic acid","2Propenoic acid",2-(phosphonooxy)-,2(phosphonooxy),monopotass,T4898,"Phospho(enol)pyruvic acid monopotassium"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{23678879}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 31 34  0  0  1  0            999 V2000
   -0.6684   -2.7327    0.0000 H   0  0
    0.3061   -2.9572    0.0000 C   0  0  1  0  0  0
    1.7979   -3.1140    0.0000 C   0  0
    2.4080   -1.7436    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    2.6686   -0.1382    0.0000 H   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0  1  0  0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -0.8660    2.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0000    0.5000    0.0000 H   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.8097   -2.0868    0.0000 C   0  0
    0.7865   -4.3650    0.0000 C   0  0  2  0  0  0
    2.2626   -4.6317    0.0000 C   0  0
   -0.1826   -5.5110    0.0000 C   0  0
    0.3243   -6.9236    0.0000 C   0  0
   -0.6449   -8.0695    0.0000 C   0  0
   -0.1379   -9.4822    0.0000 C   0  0
   -1.1065  -10.6275    0.0000 C   0  0
    1.3382   -9.7488    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 10  1  0
 16 17  1  6
 16 18  1  0
 18  7  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22  2  1  0
 22  5  1  0
 22 23  1  6
  2 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25124

> <plate>
PLATE 021

> <well>
H7

> <supplier_cmpd_name>
7-Dehydrocholesterol

> <ctcr_id>
12143

> <supplier_cmpd_id>
T4923

> <smiles>
[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{DEHYDROCHOLESTERO,7-Dehydrocholesterol,7Dehydrocholesterol,434-16-2,434162,"Provitamin D3",Dehydrocholesterol,"7,8-Didehydrocholesterol","7,8Didehydrocholesterol",(-)-7-Dehydrocholesterol,()7Dehydroc
holesterol,Dehydrocholesterin,"Cholesta-5,7-dien-3beta-ol","Cholesta5,7dien3betaol",7-DHC,7DHC,"(3beta)-Cholesta-5,7-dien-3-ol","(3beta)Cholesta5,7dien3ol",delta7-Cholesterol,delta7Cholesterol,Cholest
a-5,Cholesta5,T4923}

> <pdid>
PD018931

> <targets>
{"Human Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{439423}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  8  7  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 P   0  0
    5.1989    1.5002    0.0000 O   0  0
    3.9000    2.2500    0.0000 O   0  0
    5.1992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25125

> <plate>
PLATE 021

> <well>
H8

> <supplier_cmpd_name>
Phosphonoacetic acid

> <ctcr_id>
12145

> <supplier_cmpd_id>
T4729

> <smiles>
OC(=O)CP(O)(O)=O

> <pd_targets>
{LMNA,BLM,NS1,TSHR,TDP1,KMT2A,MEN1,NFO,HPGD}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,"Unclassified protein","Membrane receptor","Epigenetic regulator","Family A G protein-coupled receptor",Hydrolase,Reader,"Peptide receptor (family A GPCR)",Bromodomain,
"Glycohormone receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Eicosanoid turnover","Glycoprotein hormone receptors","Prostaglandin synthases"}

> <pathway_reactome>
{"Cell Cycle","DNA Repair",Disease,Metabolism,Mitotic,"DNA Double-Strand Break Repair","Infectious disease","Metabolism of lipids","M Phase","Homology Directed Repair","Leishmania infection","Nonhomol
ogous End-Joining (NHEJ)","Biosynthesis of specialized proresolving mediators (SPMs)","Mitotic Metaphase and Anaphase","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Le
ishmania parasite growth and survival","Biosynthesis of DHA-derived SPMs","Mitotic Anaphase","HDR through Homologous Recombination (HRR)","Anti-inflammatory response favouring Leishmania parasite infe
ction","Biosynthesis of D-series resolvins","Nuclear Envelope (NE) Reassembly","Homologous DNA Pairing and Strand Exchange","ADORA2B mediated anti-inflammatory cytokines production","Initiation of Nuc
lear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Phosphonoacetic acid",4408-78-0,4408780,Fosfonet,phosphonoacetate,"2-phosphonoacetic acid","2phosphonoacetic acid","Acetic acid, phosphono-","Acetic acid, phosphono","Phosphonacetic acid","Fosfonet 
sodium","Carboxymethanephosphonic acid",PHOSPHONOACETICACID,"Fosfonoacetic acid",Disodium,T4729}

> <pdid>
PD002620

> <targets>
{"Human Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{546}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  8  7  0  0  0  0            999 V2000
    3.9000    2.2500    0.0000 N   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 S   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.4992    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  2  6  1  0
  6  7  1  0
  6  8  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25126

> <plate>
PLATE 021

> <well>
H9

> <supplier_cmpd_name>
DL-Homocysteine

> <ctcr_id>
12146

> <supplier_cmpd_id>
T4863

> <smiles>
NC(CCS)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{LHOMOCYSTEIN,DL-Homocysteine,DLHomocysteine,454-29-5,454295,"2-Amino-4-mercaptobutyric acid","2Amino4mercaptobutyric acid","2-Amino-4-mercaptobutanoic acid","2Amino4mercaptobutanoic acid","D,L-Homocy
steine","D,LHomocysteine",(+-)-Homocysteine,(+)Homocysteine,"2-amino-4-sulfanylbutanoic acid","2amino4sulfanylbutanoic acid","USAF B-12","USAF B12","Homocysteine, dl-","Homocysteine, dl","DL-2-Amino-4
-mercaptobutyric acid","DL2Amino4mercaptobutyric acid",homo-cys,homocys,T4863}

> <pdid>
PD006228

> <targets>
{"Human Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{778}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

  9  8  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 N   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 O   0  0
    7.7992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25127

> <plate>
PLATE 021

> <well>
H10

> <supplier_cmpd_name>
3-Ureidopropionic acid

> <ctcr_id>
12147

> <supplier_cmpd_id>
T4919

> <smiles>
NC(=O)NCCC(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"UREIDOPROPIONIC ACI","3-Ureidopropionic acid","3Ureidopropionic acid",462-88-4,462884,N-Carbamoyl-beta-alanine,NCarbamoylbetaalanine,3-ureidopropionate,3ureidopropionate,"ureidopropionic acid","3-(c
arbamoylamino)propanoic acid","3(carbamoylamino)propanoic acid","beta-Ureidopropionic acid","betaUreidopropionic acid","3-ureidopropanoic acid","3ureidopropanoic acid",Carbamoyl-beta-Ala-OH,Carbamoylb
etaAlaOH,3-Ureidopropanoate,3Ureidopropanoate,T4919}

> <pdid>
PD098783

> <targets>
{"Human Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{111}

$$$$
TargetMol_L6000_Natural Compound Library
  SciTegic11012413012D

 10  9  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 N   0  0
    2.6000    0.0000    0.0000 N   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    7.7999   -1.5000    0.0000 O   0  0
    9.0992    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <name>
TargetMol_L6000_Natural Compound Library

> <id>
25128

> <plate>
PLATE 021

> <well>
H11

> <supplier_cmpd_name>
4-Guanidinobutyric acid

> <ctcr_id>
12148

> <supplier_cmpd_id>
T4927

> <smiles>
NC(N)=NCCCC(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"GUANIDINOBUTYRIC ACI",NCI60_004267,NCI60004267,NCI60-004267,"NCI60 004267","4-Guanidinobutyric acid","4Guanidinobutyric acid","4-guanidinobutanoic acid","4guanidinobutanoic acid",463-00-3,463003,"ga
mma-Guanidinobutyric acid","gammaGuanidinobutyric acid",gamma-guanidinobutyrate,gammaguanidinobutyrate,"4-carbamimidamidobutanoic acid","4carbamimidamidobutanoic acid",4-guanidinobutanoate,4guanidinob
utanoate,"4-(diaminomethylideneamino)butanoic acid","4(diaminomethylideneamino)butanoic acid",Bu,T4927}

> <pdid>
PD098781

> <targets>
{"Human Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{500}

$$$$
